+ `;
+const InitTip = () => {
+ d3.select('.peak-tp').remove();
+ const tip = (0, _d3Tip.default)().attr('class', 'd3-tip').html(({
+ d,
+ layout,
+ yFactor
+ }) => tpDiv(d, _format.default.spectraDigit(layout), yFactor || 1));
+ return tip;
+};
+exports.InitTip = InitTip;
\ No newline at end of file
diff --git a/dist/helpers/integration.js b/dist/helpers/integration.js
new file mode 100644
index 00000000..df03d454
--- /dev/null
+++ b/dist/helpers/integration.js
@@ -0,0 +1,69 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.getArea = exports.getAbsoluteArea = exports.calcArea = void 0;
+var _calc = require("./calc");
+/* eslint-disable no-mixed-operators */
+
+const getValueKey = data => {
+ if (!Array.isArray(data) || data.length === 0) return null;
+ const sample = data[0];
+ if ('k' in sample) return 'k';
+ if ('y' in sample) return 'y';
+ return null;
+};
+const getArea = (xL, xU, data) => {
+ const valueKey = getValueKey(data);
+ if (!valueKey) {
+ return NaN;
+ }
+ let area = 0;
+ for (let i = 1; i < data.length; i += 1) {
+ const prev = data[i - 1];
+ const curr = data[i];
+ if (prev.x >= xL && curr.x <= xU) {
+ const deltaX = curr.x - prev.x;
+ const avgY = (prev[valueKey] + curr[valueKey]) / 2;
+ area += deltaX * avgY;
+ }
+ }
+ return area;
+};
+exports.getArea = getArea;
+const getAbsoluteArea = (xL, xU, data) => {
+ const valueKey = getValueKey(data);
+ if (!valueKey) {
+ return NaN;
+ }
+ const ps = data.filter(d => d.x > xL && d.x < xU);
+ if (ps.length < 2) return 0;
+ let area = 0;
+ const point1 = ps[0];
+ const point2 = ps[ps.length - 1];
+ const slope = (0, _calc.calcSlope)(point1.x, point1[valueKey], point2.x, point2[valueKey]);
+ let lastY = point1[valueKey];
+ for (let i = 1; i < ps.length; i += 1) {
+ const pt = ps[i];
+ const lastPt = ps[i - 1];
+ const expectedY = slope * (pt.x - lastPt.x) + lastY;
+ lastY = expectedY;
+ const delta = Math.abs(pt[valueKey] - expectedY);
+ area += delta;
+ }
+ return area;
+};
+exports.getAbsoluteArea = getAbsoluteArea;
+const calcArea = (d, refArea, refFactor, ignoreRef = false) => {
+ if (ignoreRef) {
+ const {
+ absoluteArea
+ } = d;
+ return !absoluteArea ? 0 : d.absoluteArea.toFixed(2);
+ }
+ return (d.area * refFactor / refArea).toFixed(2);
+};
+
+// eslint-disable-line
+exports.calcArea = calcArea;
\ No newline at end of file
diff --git a/dist/helpers/mount.js b/dist/helpers/mount.js
new file mode 100644
index 00000000..de2c439b
--- /dev/null
+++ b/dist/helpers/mount.js
@@ -0,0 +1,115 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.MountThresLine = exports.MountTags = exports.MountRef = exports.MountPath = exports.MountMarker = exports.MountMainFrame = exports.MountGrid = exports.MountGraphLabel = exports.MountComparePath = exports.MountClip = exports.MountBars = exports.MountAxisLabelY = exports.MountAxisLabelX = exports.MountAxis = void 0;
+var _compass = require("./compass");
+const MountTags = target => {
+ const igbPath = target.root.append('g').attr('class', 'igbPath-clip').attr('clip-path', 'url(#clip)');
+ const igcPath = target.root.append('g').attr('class', 'igcPath-clip').attr('clip-path', 'url(#clip)');
+ const igtPath = target.root.append('g').attr('class', 'igtPath-clip').attr('clip-path', 'url(#clip)');
+ const pPath = target.root.append('g').attr('class', 'pPath-clip').attr('clip-path', 'url(#clip)');
+ const bpPath = target.root.append('g').attr('class', 'bpPath-clip').attr('clip-path', 'url(#clip)');
+ const bpTxt = target.root.append('g').attr('class', 'bpTxt-clip').attr('clip-path', 'url(#clip)');
+ const mpybPath = target.root.append('g').attr('class', 'mpybPath-clip').attr('clip-path', 'url(#clip)');
+ const mpyt1Path = target.root.append('g').attr('class', 'mpyt1Path-clip').attr('clip-path', 'url(#clip)');
+ const mpyt2Path = target.root.append('g').attr('class', 'mpyt2Path-clip').attr('clip-path', 'url(#clip)');
+ const mpypPath = target.root.append('g').attr('class', 'mpypPath-clip').attr('clip-path', 'url(#clip)');
+ const aucPath = target.root.append('g').attr('class', 'aucPath-clip').attr('clip-path', 'url(#clip)');
+ const peckerPath = target.root.append('g').attr('class', 'peckerPath-clip').attr('clip-path', 'url(#clip)');
+ return {
+ pPath,
+ bpPath,
+ bpTxt,
+ igbPath,
+ igcPath,
+ igtPath,
+ mpybPath,
+ mpyt1Path,
+ mpyt2Path,
+ mpypPath,
+ aucPath,
+ peckerPath // eslint-disable-line
+ };
+};
+exports.MountTags = MountTags;
+const MountBars = target => {
+ const bars = target.root.append('g').attr('class', 'bars-clip').attr('clip-path', 'url(#clip)');
+ return bars;
+};
+exports.MountBars = MountBars;
+const MountRef = target => {
+ const ref = target.root.append('g').attr('class', 'ref-clip').attr('clip-path', 'url(#ref-clip)');
+ return ref;
+};
+exports.MountRef = MountRef;
+const MountPath = (target, color) => {
+ const path = target.root.append('g').attr('class', 'line-clip').attr('clip-path', 'url(#clip)').append('path').attr('class', 'line').style('fill', 'none').style('stroke', color).style('stroke-width', 1).on('click', event => (0, _compass.ClickCompass)(event, target));
+ return path;
+};
+exports.MountPath = MountPath;
+const MountComparePath = (target, color, id, alpha = 1) => {
+ const path = target.root.append('g').attr('class', 'line-clip-compare').attr('id', id).attr('clip-path', 'url(#clip)').append('path').attr('class', 'line').style('fill', 'none').style('stroke', color).style('stroke-opacity', alpha).style('stroke-width', 1).style('stroke-dasharray', '30, 3').on('click', event => (0, _compass.ClickCompass)(event, target));
+ return path;
+};
+exports.MountComparePath = MountComparePath;
+const MountThresLine = (target, color) => {
+ const thresLineUp = target.root.append('g').attr('class', 'line-clip').attr('clip-path', 'url(#clip)').append('path').attr('class', 'thresholdUp').style('stroke-dasharray', '3, 3').style('fill', 'none').style('stroke', color).style('stroke-width', 1);
+ const thresLineDw = target.root.append('g').attr('class', 'line-clip').attr('clip-path', 'url(#clip)').append('path').attr('class', 'thresholdDw').style('stroke-dasharray', '3, 3').style('fill', 'none').style('stroke', color).style('stroke-width', 1);
+ return [thresLineUp, thresLineDw];
+};
+exports.MountThresLine = MountThresLine;
+const MountGrid = target => {
+ const gridTrans = `translate(0, ${target.h})`;
+ const xGrid = target.root.append('g').attr('class', 'x-grid').attr('transform', gridTrans);
+ const yGrid = target.root.append('g').attr('class', 'y-grid');
+ return {
+ x: xGrid,
+ y: yGrid
+ };
+};
+exports.MountGrid = MountGrid;
+const MountAxis = target => {
+ const xAxisTrans = `translate(0, ${target.h})`;
+ const xAxis = target.root.append('g').attr('class', 'x-axis').attr('transform', xAxisTrans);
+ const yAxis = target.root.append('g').attr('class', 'y-axis');
+ return {
+ x: xAxis,
+ y: yAxis
+ };
+};
+exports.MountAxis = MountAxis;
+const MountAxisLabelX = target => {
+ const xTrans = `translate(${target.w / 2}, ${target.h + 30})`;
+ target.root.append('text').attr('text-anchor', 'middle').attr('transform', xTrans).attr('class', 'xLabel').attr('font-family', 'Helvetica').style('font-size', '12px');
+};
+exports.MountAxisLabelX = MountAxisLabelX;
+const MountAxisLabelY = target => {
+ const yR = 'rotate(-90)';
+ const yTrans = `translate(${16 - target.margin.l}, ${target.h / 2}) ${yR}`;
+ target.root.append('text').attr('text-anchor', 'middle').attr('transform', yTrans).attr('class', 'yLabel').attr('font-family', 'Helvetica').style('font-size', '12px');
+};
+exports.MountAxisLabelY = MountAxisLabelY;
+const MountGraphLabel = target => {
+ const xTrans = `translate(${target.w / 2}, ${20})`;
+ target.root.append('text').attr('text-anchor', 'middle').attr('transform', xTrans).attr('class', 'mark-text').attr('font-family', 'Helvetica').style('font-size', '12px');
+};
+exports.MountGraphLabel = MountGraphLabel;
+const MountMarker = (target, color) => {
+ const tTrans = `translate(${target.w - 80}, -10)`;
+ const lTrans = `translate(${target.w - 200}, -18)`;
+ target.root.append('text').attr('text-anchor', 'middle').attr('transform', tTrans).attr('class', 'mark-text').attr('font-family', 'Helvetica');
+ target.root.append('rect').attr('transform', lTrans).attr('width', 30).attr('height', 5).attr('class', 'mark-line').style('fill', color);
+};
+exports.MountMarker = MountMarker;
+const MountClip = target => {
+ target.svg.append('defs').append('clipPath').attr('id', 'clip').append('rect').attr('width', target.w).attr('height', target.h).attr('x', 0).attr('y', 0);
+};
+exports.MountClip = MountClip;
+const MountMainFrame = (target, name) => {
+ const transFrame = `translate(${target.margin.l}, ${target.margin.t})`;
+ const clsName = `${name}-main`;
+ target.svg.append('g').attr('class', clsName).attr('transform', transFrame);
+};
+exports.MountMainFrame = MountMainFrame;
\ No newline at end of file
diff --git a/dist/helpers/multiplicity.js b/dist/helpers/multiplicity.js
new file mode 100644
index 00000000..c1a420b4
--- /dev/null
+++ b/dist/helpers/multiplicity.js
@@ -0,0 +1,42 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.mpyBasicPatterns = exports.groupInterval = exports.getInterval = void 0;
+const mpyBasicPatterns = exports.mpyBasicPatterns = ['s', 'd', 't', 'q', 'quint', 'h', 'sept', 'o', 'n'];
+const getInterval = peaks => {
+ let itvs = [];
+ for (let idx = 0; idx < peaks.length - 1; idx += 1) {
+ const itv = Math.abs(peaks[idx + 1].x - peaks[idx].x);
+ itvs = [...itvs, itv];
+ }
+ return itvs;
+};
+exports.getInterval = getInterval;
+const groupInterval = itvs => {
+ let gitvs = [];
+ itvs.forEach(vv => {
+ let applied = false;
+ gitvs.forEach((gv, idx) => {
+ if (applied) return;
+ if (Math.abs((gv.c - vv) / gv.c) <= 0.03) {
+ const c = (gv.c * gv.es.length + vv) / (gv.es.length + 1);
+ const es = [...gv.es, vv];
+ gitvs = [...gitvs.filter((v, i) => i !== idx), {
+ c,
+ es
+ }];
+ applied = true;
+ }
+ });
+ if (!applied) {
+ gitvs = [...gitvs, {
+ c: vv,
+ es: [vv]
+ }];
+ }
+ });
+ return gitvs;
+};
+exports.groupInterval = groupInterval;
\ No newline at end of file
diff --git a/dist/helpers/multiplicity_calc.js b/dist/helpers/multiplicity_calc.js
new file mode 100644
index 00000000..f3bce198
--- /dev/null
+++ b/dist/helpers/multiplicity_calc.js
@@ -0,0 +1,102 @@
+"use strict";
+
+var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.calcMpyJStr = exports.calcMpyCoup = exports.calcMpyCenter = void 0;
+var _jAnalyzer = _interopRequireDefault(require("../third_party/jAnalyzer"));
+var _multiplicity = require("./multiplicity");
+var _multiplicity_verify_basic = require("./multiplicity_verify_basic");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const centerX = (ps, shift) => {
+ const pxs = ps.map(p => p.x).sort((a, b) => a - b);
+ const centIdx = (ps.length - 1) / 2;
+ if (centIdx < 0) return 0;
+ return pxs[centIdx] - shift;
+};
+const calcMpyCenter = (ps, shift, typ) => {
+ const count = ps.length;
+ const avgX = ps.reduce((sum, nxt) => sum + nxt.x, 0) / ps.length - shift;
+ if (typ === 'm') return avgX;
+ if (count % 2 === 0) return avgX;
+ return centerX(ps, shift);
+};
+exports.calcMpyCenter = calcMpyCenter;
+const calcMpyJStr = js => {
+ if (!Array.isArray(js) || js.length === 0) return ' - ';
+ const cJ = js.map(j => j.toFixed(3)).join(', ');
+ return `${cJ}`;
+};
+exports.calcMpyJStr = calcMpyJStr;
+const calcMpyPeakWidth = (x, metaSt) => {
+ const {
+ intervalL,
+ intervalR,
+ deltaX
+ } = metaSt.peaks;
+ let idxL = null;
+ intervalL.every((l, idx) => {
+ if (l.x < x) {
+ idxL = idx - 1;
+ return false;
+ }
+ return true;
+ });
+ let idxR = null;
+ intervalR.every((l, idx) => {
+ if (l.x < x) {
+ idxR = idx;
+ return false;
+ }
+ return true;
+ });
+ if (!idxL || !idxR) return 10 * deltaX;
+ return Math.abs(intervalL[idxL].x - intervalR[idxR].x);
+};
+const calcMpyCoup = (pks, metaSt) => {
+ if (pks.length === 0) return {
+ type: '',
+ js: ''
+ };
+ const orderPks = pks.sort((a, b) => b.x - a.x);
+ const {
+ observeFrequency
+ } = metaSt.peaks;
+ const peaks = orderPks.map(p => ({
+ x: p.x,
+ intensity: p.y,
+ width: calcMpyPeakWidth(p.x, metaSt)
+ }));
+ const signal = {
+ nbPeaks: peaks.length,
+ observe: observeFrequency,
+ nucleus: '1H',
+ peaks
+ };
+ _jAnalyzer.default.compilePattern(signal);
+ const type = signal.multiplicity;
+ const js = signal.nmrJs ? signal.nmrJs.map(j => j.coupling).sort() : [];
+ const isTPCMatch = (0, _multiplicity_verify_basic.verifyTypePeakCount)(type, peaks);
+ if (!isTPCMatch) return {
+ type: 'm',
+ js: []
+ };
+ if (['s', 'm'].indexOf(type) >= 0) return {
+ type,
+ js
+ };
+ const oivs = (0, _multiplicity.getInterval)(orderPks);
+ if (type === 't') return (0, _multiplicity_verify_basic.verifyTypeT)(type, js, oivs, metaSt);
+ if (type === 'q') return (0, _multiplicity_verify_basic.verifyTypeQ)(type, js, oivs, metaSt);
+ if (type === 'quint') return (0, _multiplicity_verify_basic.verifyTypeQuint)(type, js, oivs, metaSt);
+ if (type === 'h') return (0, _multiplicity_verify_basic.verifyTypeH)(type, js, oivs, metaSt);
+ if (type === 'sept') return (0, _multiplicity_verify_basic.verifyTypeSept)(type, js, oivs, metaSt);
+ if (type === 'o') return (0, _multiplicity_verify_basic.verifyTypeO)(type, js, oivs, metaSt);
+ return {
+ type,
+ js
+ };
+};
+exports.calcMpyCoup = calcMpyCoup;
\ No newline at end of file
diff --git a/dist/helpers/multiplicity_complat.js b/dist/helpers/multiplicity_complat.js
new file mode 100644
index 00000000..66d321ed
--- /dev/null
+++ b/dist/helpers/multiplicity_complat.js
@@ -0,0 +1,100 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.calcMpyComplat = void 0;
+var _multiplicity = require("./multiplicity");
+const calcMpyComplat = origPeaks => {
+ const peaks = origPeaks.sort((a, b) => a.x - b.x);
+ const count = peaks.length;
+ const itvs = (0, _multiplicity.getInterval)(peaks);
+ const gitvs = (0, _multiplicity.groupInterval)(itvs);
+ let type = 'm';
+ let js = [];
+ switch (count) {
+ case 1:
+ type = 's';
+ js = [];
+ break;
+ case 2:
+ if (gitvs.length === 1) {
+ type = 'd';
+ js = gitvs.map(g => g.c);
+ break;
+ }
+ break;
+ case 3:
+ if (gitvs.length === 1) {
+ type = 't';
+ js = gitvs.map(g => g.c);
+ break;
+ }
+ break;
+ case 4:
+ if (gitvs.length === 1) {
+ type = 'q';
+ js = gitvs.map(g => g.c);
+ break;
+ } else if (gitvs.length === 2) {
+ type = 'dd';
+ js = gitvs.map(g => g.c);
+ break;
+ }
+ break;
+ case 5:
+ if (gitvs.length === 1) {
+ type = 'quint';
+ js = gitvs.map(g => g.c);
+ break;
+ }
+ break;
+ case 6:
+ if (gitvs.length === 1) {
+ type = 'h';
+ js = gitvs.map(g => g.c);
+ break;
+ } else if (gitvs.length === 2) {
+ type = 'dt';
+ js = gitvs.map(g => g.c);
+ break;
+ }
+ // td
+ break;
+ case 7:
+ if (gitvs.length === 1) {
+ type = 'sept';
+ js = gitvs.map(g => g.c);
+ break;
+ } else if (gitvs.length === 3) {
+ type = 'ddd';
+ js = gitvs.map(g => g.c);
+ break;
+ }
+ // td
+ break;
+ case 8:
+ if (gitvs.length === 1) {
+ type = 'o';
+ js = gitvs.map(g => g.c);
+ break;
+ } else if (gitvs.length === 2) {
+ type = 'dq';
+ js = gitvs.map(g => g.c);
+ break;
+ } else if (gitvs.length === 3) {
+ type = 'ddd';
+ js = gitvs.map(g => g.c);
+ break;
+ }
+ // td
+ break;
+ default:
+ break;
+ }
+ return {
+ type,
+ js
+ };
+};
+exports.calcMpyComplat = calcMpyComplat;
\ No newline at end of file
diff --git a/dist/helpers/multiplicity_manual.js b/dist/helpers/multiplicity_manual.js
new file mode 100644
index 00000000..e649508f
--- /dev/null
+++ b/dist/helpers/multiplicity_manual.js
@@ -0,0 +1,125 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.calcMpyManual = void 0;
+var _multiplicity = require("./multiplicity");
+/* eslint-disable prefer-object-spread, default-param-last, no-mixed-operators */
+
+const isTypeM = mpyType => mpyType === 'm';
+const isTypeBasic = mpyType => _multiplicity.mpyBasicPatterns.slice(1).indexOf(mpyType) >= 0;
+const outputTypeM = k => Object.assign({}, k, {
+ mpyType: 'm',
+ js: []
+});
+const outputTypeBasic = (k, mpyType, ivs, freq) => {
+ const numIvs = ivs.length || 1;
+ const js = [freq * ivs.reduce((sum, x) => sum + x) / numIvs];
+ return Object.assign({}, k, {
+ mpyType,
+ js
+ });
+};
+const outputTypeDD = (k, mpyType, ivs, freq) => {
+ if (ivs.length >= 2) {
+ const js = [freq * ivs[0], freq * (ivs[0] + ivs[1])];
+ return Object.assign({}, k, {
+ mpyType,
+ js
+ });
+ }
+ return Object.assign({}, k, {
+ mpyType,
+ js: []
+ });
+};
+const outputTypeDT = (k, mpyType, ivs, freq) => {
+ if (ivs.length >= 4) {
+ const js = [freq * ivs[0], freq * (ivs[1] + ivs[2] + ivs[3])];
+ return Object.assign({}, k, {
+ mpyType,
+ js
+ });
+ }
+ return Object.assign({}, k, {
+ mpyType,
+ js: []
+ });
+};
+const outputTypeTD = (k, mpyType, ivs, freq) => {
+ if (ivs.length >= 2) {
+ const js = [freq * ivs[0], freq * (ivs[0] + ivs[1])];
+ return Object.assign({}, k, {
+ mpyType,
+ js
+ });
+ }
+ return Object.assign({}, k, {
+ mpyType,
+ js: []
+ });
+};
+const outputTypeDQ = (k, mpyType, ivs, freq) => {
+ if (ivs.length >= 2) {
+ const js = [freq * ivs[0], freq * (ivs[0] + ivs[1])];
+ return Object.assign({}, k, {
+ mpyType,
+ js
+ });
+ } // only consider J = ([1,2], [1,3]), not J = ([1,2], [1,5])
+ return Object.assign({}, k, {
+ mpyType,
+ js: []
+ });
+};
+const outputTypeQD = (k, mpyType, ivs, freq) => {
+ if (ivs.length >= 2) {
+ const js = [freq * ivs[0], freq * (ivs[0] + ivs[1])];
+ return Object.assign({}, k, {
+ mpyType,
+ js
+ });
+ }
+ return Object.assign({}, k, {
+ mpyType,
+ js: []
+ });
+};
+const outputTypeDDD = (k, mpyType, ivs, freq) => {
+ if (ivs.length >= 3) {
+ const js = [freq * ivs[0], freq * (ivs[0] + ivs[1]), freq * (ivs[0] + ivs[1] + ivs[2] + ivs[3])];
+ return Object.assign({}, k, {
+ mpyType,
+ js
+ });
+ }
+ return Object.assign({}, k, {
+ mpyType,
+ js: []
+ });
+};
+const calcMpyManual = (k, mpyType, metaSt) => {
+ const {
+ observeFrequency
+ } = metaSt.peaks;
+ const freq = observeFrequency || 1.0;
+ const ivs = (0, _multiplicity.getInterval)(k.peaks);
+ if (ivs.length === 0) return Object.assign({}, k, {
+ mpyType,
+ js: []
+ });
+ if (isTypeM(mpyType)) return outputTypeM(k);
+ if (isTypeBasic(mpyType)) return outputTypeBasic(k, mpyType, ivs, freq);
+ if (mpyType === 'dd') return outputTypeDD(k, mpyType, ivs, freq);
+ if (mpyType === 'dt') return outputTypeDT(k, mpyType, ivs, freq);
+ if (mpyType === 'td') return outputTypeTD(k, mpyType, ivs, freq);
+ if (mpyType === 'dq') return outputTypeDQ(k, mpyType, ivs, freq);
+ if (mpyType === 'qd') return outputTypeQD(k, mpyType, ivs, freq);
+ if (mpyType === 'ddd') return outputTypeDDD(k, mpyType, ivs, freq);
+ return Object.assign({}, k, {
+ mpyType,
+ js: []
+ });
+};
+exports.calcMpyManual = calcMpyManual;
\ No newline at end of file
diff --git a/dist/helpers/multiplicity_verify_basic.js b/dist/helpers/multiplicity_verify_basic.js
new file mode 100644
index 00000000..f1d7df7a
--- /dev/null
+++ b/dist/helpers/multiplicity_verify_basic.js
@@ -0,0 +1,249 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.verifyTypeT = exports.verifyTypeSept = exports.verifyTypeQuint = exports.verifyTypeQ = exports.verifyTypePeakCount = exports.verifyTypeO = exports.verifyTypeH = void 0;
+/* eslint-disable prefer-object-spread, default-param-last, no-mixed-operators */
+// ---------------------------------------------------------------
+// verifyTypePeakCount
+// ---------------------------------------------------------------
+
+const verifyTypePeakCount = (type, peaks) => {
+ const isBasicWrong = type === 's' && peaks.length > 1 || type === 'd' && peaks.length > 2 || type === 't' && peaks.length > 3 || type === 'q' && peaks.length > 4 || type === 'quint' && peaks.length > 5 || type === 'h' && peaks.length > 6 || type === 'sept' && peaks.length > 7 || type === 'o' && peaks.length > 8 || type === 'n' && peaks.length > 9;
+ let limit = 1;
+ let mStr = type;
+ limit *= 5 ** (mStr.match(/quint/g) || []).length;
+ mStr = mStr.replace(/quint/g, '');
+ limit *= 7 ** (mStr.match(/sept/g) || []).length;
+ mStr = mStr.replace(/sept/g, '');
+ limit *= 2 ** (mStr.match(/d/g) || []).length;
+ mStr = mStr.replace(/d/g, '');
+ limit *= 3 ** (mStr.match(/t/g) || []).length;
+ mStr = mStr.replace(/t/g, '');
+ limit *= 4 ** (mStr.match(/q/g) || []).length;
+ mStr = mStr.replace(/q/g, '');
+ limit *= 6 ** (mStr.match(/h/g) || []).length;
+ mStr = mStr.replace(/h/g, '');
+ limit *= 8 ** (mStr.match(/o/g) || []).length;
+ mStr = mStr.replace(/o/g, '');
+ limit *= 9 ** (mStr.match(/n/g) || []).length;
+ mStr = mStr.replace(/n/g, '');
+ const isAdvanWrong = peaks.length > limit;
+ return !(isBasicWrong || isAdvanWrong);
+};
+
+// ---------------------------------------------------------------
+// Basic Multiplicity verification
+// ---------------------------------------------------------------
+exports.verifyTypePeakCount = verifyTypePeakCount;
+const allowedTolerance = 0.15;
+const faktor = 1.1;
+const passRuleIntervalCounts = (oivs, limit) => oivs.length === limit;
+const getRuleParams = (oivs, metaSt) => {
+ const {
+ deltaX,
+ observeFrequency
+ } = metaSt.peaks;
+ const sivs = [...oivs].sort((a, b) => b - a);
+ const ref = sivs[0];
+ const rDeltaX = Math.abs(2 * deltaX / ref);
+ const tTolerance = rDeltaX > allowedTolerance ? rDeltaX : allowedTolerance;
+ const tolerance = Math.abs(tTolerance * faktor);
+ const roivs = oivs.map(oiv => oiv / ref);
+ const rsivs = sivs.map(siv => siv / ref);
+ return {
+ roivs,
+ rsivs,
+ tolerance,
+ observeFrequency
+ };
+};
+const verifyTypeT = (type, js, oivs, metaSt) => {
+ if (!passRuleIntervalCounts(oivs, 2)) return {
+ type: 'm',
+ js: []
+ };
+ const {
+ rsivs,
+ tolerance
+ } = getRuleParams(oivs, metaSt);
+ const isT = Math.abs(rsivs[0] - rsivs[1]) < tolerance;
+ if (isT) return {
+ type,
+ js
+ };
+ return {
+ type: 'm',
+ js: []
+ };
+};
+exports.verifyTypeT = verifyTypeT;
+const verifyTypeQ = (type, js, oivs, metaSt) => {
+ if (!passRuleIntervalCounts(oivs, 3)) return {
+ type: 'm',
+ js: []
+ };
+ const {
+ roivs,
+ rsivs,
+ tolerance,
+ observeFrequency
+ } = getRuleParams(oivs, metaSt);
+ const isQ = Math.abs(rsivs[0] - rsivs[2]) < tolerance;
+ if (isQ) return {
+ type,
+ js
+ };
+ const isDD = Math.abs(roivs[0] - roivs[2]) < tolerance && Math.abs(roivs[0] - roivs[1]) >= tolerance;
+ const ddJs = [oivs[0] * observeFrequency, (oivs[0] + oivs[1]) * observeFrequency];
+ if (isDD) return {
+ type: 'dd',
+ js: ddJs
+ };
+ return {
+ type: 'm',
+ js: []
+ };
+};
+exports.verifyTypeQ = verifyTypeQ;
+const verifyTypeQuint = (type, js, oivs, metaSt) => {
+ if (!passRuleIntervalCounts(oivs, 4)) return {
+ type: 'm',
+ js: []
+ };
+ const {
+ rsivs,
+ tolerance
+ } = getRuleParams(oivs, metaSt);
+ const isQuint = Math.abs(rsivs[0] - rsivs[3]) < tolerance;
+ if (isQuint) return {
+ type,
+ js
+ };
+ return {
+ type: 'm',
+ js: []
+ };
+};
+exports.verifyTypeQuint = verifyTypeQuint;
+const verifyTypeH = (type, js, oivs, metaSt) => {
+ if (!passRuleIntervalCounts(oivs, 5)) return {
+ type: 'm',
+ js: []
+ };
+ const {
+ roivs,
+ rsivs,
+ tolerance,
+ observeFrequency
+ } = getRuleParams(oivs, metaSt);
+ const isH = Math.abs(rsivs[0] - rsivs[4]) < tolerance;
+ if (isH) return {
+ type,
+ js
+ };
+ const isTD = Math.abs(roivs[0] - roivs[2]) < tolerance && Math.abs(roivs[0] - roivs[4]) < tolerance && Math.abs(roivs[1] - roivs[3]) < tolerance && Math.abs(roivs[0] - roivs[1]) >= tolerance;
+ const tdJs = [oivs[0] * observeFrequency, (oivs[0] + oivs[1]) * observeFrequency];
+ if (isTD) return {
+ type: 'td',
+ js: tdJs
+ };
+ const isDT1 = Math.abs(roivs[0] - roivs[1]) < tolerance && Math.abs(roivs[0] - roivs[3]) < tolerance && Math.abs(roivs[0] - roivs[4]) < tolerance && Math.abs(roivs[0] - roivs[2]) >= tolerance;
+ const dt1Js = [oivs[0] * observeFrequency, (oivs[1] + oivs[2] + oivs[3]) * observeFrequency];
+ if (isDT1) return {
+ type: 'dt',
+ js: dt1Js
+ };
+ const isDT2 = Math.abs(roivs[0] - roivs[4]) < tolerance && Math.abs(roivs[0] - roivs[1] - roivs[2]) < tolerance && Math.abs(roivs[0] - roivs[2] - roivs[3]) < tolerance && Math.abs(roivs[0] - roivs[2]) >= tolerance;
+ const dt2Js = [oivs[0] * observeFrequency, (oivs[1] + oivs[2] + oivs[3]) * observeFrequency];
+ if (isDT2) return {
+ type: 'dt',
+ js: dt2Js
+ };
+ return {
+ type: 'm',
+ js: []
+ };
+};
+exports.verifyTypeH = verifyTypeH;
+const verifyTypeSept = (type, js, oivs, metaSt) => {
+ if (!passRuleIntervalCounts(oivs, 6)) return {
+ type: 'm',
+ js: []
+ };
+ const {
+ roivs,
+ rsivs,
+ tolerance,
+ observeFrequency
+ } = getRuleParams(oivs, metaSt);
+ const isSept = Math.abs(rsivs[0] - rsivs[5]) < tolerance;
+ if (isSept) return {
+ type,
+ js
+ };
+ const isDDD = Math.abs(roivs[0] - roivs[2]) < tolerance && Math.abs(roivs[0] - roivs[3]) < tolerance && Math.abs(roivs[0] - roivs[5]) < tolerance && Math.abs(roivs[1] - roivs[4]) < tolerance && Math.abs(roivs[0] - roivs[1]) >= tolerance;
+ const dddJs = [oivs[0] * observeFrequency, (oivs[0] + oivs[1]) * observeFrequency, (oivs[0] + oivs[1] + oivs[2]) * observeFrequency];
+ if (isDDD) return {
+ type: 'ddd',
+ js: dddJs
+ };
+ return {
+ type: 'm',
+ js: []
+ };
+};
+exports.verifyTypeSept = verifyTypeSept;
+const verifyTypeO = (type, js, oivs, metaSt) => {
+ if (!passRuleIntervalCounts(oivs, 7)) return {
+ type: 'm',
+ js: []
+ };
+ const {
+ roivs,
+ rsivs,
+ tolerance,
+ observeFrequency
+ } = getRuleParams(oivs, metaSt);
+ const isO = Math.abs(rsivs[0] - rsivs[6]) < tolerance;
+ if (isO) return {
+ type,
+ js
+ };
+ const isQD = Math.abs(roivs[0] - roivs[2]) < tolerance && Math.abs(roivs[0] - roivs[4]) < tolerance && Math.abs(roivs[0] - roivs[6]) < tolerance && Math.abs(roivs[1] - roivs[3]) < tolerance && Math.abs(roivs[1] - roivs[5]) < tolerance;
+ const qdJs = [oivs[0] * observeFrequency, (oivs[0] + oivs[1]) * observeFrequency];
+ if (isQD) return {
+ type: 'qd',
+ js: qdJs
+ };
+ const isDQ1 = Math.abs(roivs[0] - roivs[1] - roivs[2]) < tolerance && Math.abs(roivs[0] - roivs[2] - roivs[3]) < tolerance && Math.abs(roivs[0] - roivs[3] - roivs[4]) < tolerance && Math.abs(roivs[0] - roivs[4] - roivs[5]) < tolerance && Math.abs(roivs[0] - roivs[6]) < tolerance && Math.abs(roivs[1] - roivs[5]) < tolerance;
+ const dq1Js = [oivs[0] * observeFrequency, (oivs[0] + oivs[1]) * observeFrequency];
+ if (isDQ1) return {
+ type: 'dq',
+ js: dq1Js
+ };
+ const isDQ2 = Math.abs(roivs[0] - roivs[1]) < tolerance && Math.abs(roivs[0] - roivs[2]) < tolerance && Math.abs(roivs[0] - roivs[4]) < tolerance && Math.abs(roivs[0] - roivs[5]) < tolerance && Math.abs(roivs[0] - roivs[6]) < tolerance && Math.abs(roivs[0] - roivs[3]) >= tolerance;
+ const dq2Js = [oivs[0] * observeFrequency, (oivs[0] + oivs[1] + oivs[2] + oivs[3]) * observeFrequency];
+ if (isDQ2) return {
+ type: 'dq',
+ js: dq2Js
+ };
+ const isDDD1 = Math.abs(roivs[0] - roivs[2]) < tolerance && Math.abs(roivs[0] - roivs[4]) < tolerance && Math.abs(roivs[0] - roivs[6]) < tolerance && Math.abs(roivs[1] - roivs[5]) < tolerance;
+ const ddd1Js = [oivs[0] * observeFrequency, (oivs[0] + oivs[1]) * observeFrequency, (oivs[0] + oivs[1] + oivs[2] + oivs[3]) * observeFrequency];
+ if (isDDD1) return {
+ type: 'ddd',
+ js: ddd1Js
+ };
+ const isDDD2 = Math.abs(roivs[0] - roivs[2] - roivs[3]) < tolerance && Math.abs(roivs[0] - roivs[3] - roivs[4]) < tolerance && Math.abs(roivs[0] - roivs[6]) < tolerance && Math.abs(roivs[1] - roivs[5]) < tolerance && Math.abs(roivs[0] - roivs[1]) >= tolerance;
+ const ddd2Js = [oivs[0] * observeFrequency, (oivs[0] + oivs[1]) * observeFrequency, (oivs[0] + oivs[1] + oivs[2]) * observeFrequency];
+ if (isDDD2) return {
+ type: 'ddd',
+ js: ddd2Js
+ };
+ return {
+ type: 'm',
+ js: []
+ };
+};
+exports.verifyTypeO = verifyTypeO;
\ No newline at end of file
diff --git a/dist/helpers/shift.js b/dist/helpers/shift.js
new file mode 100644
index 00000000..917f161e
--- /dev/null
+++ b/dist/helpers/shift.js
@@ -0,0 +1,35 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.VirtalPts = exports.RealPts = exports.FromManualToOffset = exports.CalcResidualX = void 0;
+var _list_shift = require("../constants/list_shift");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const shiftNone = _list_shift.LIST_SHIFT_13C[0];
+const FromManualToOffset = (ref, peak) => {
+ if (!peak || ref.name === shiftNone.name) return 0;
+ const offset = peak.x - ref.value;
+ return offset || 0;
+};
+exports.FromManualToOffset = FromManualToOffset;
+const CalcResidualX = (origRef, origApex, nextApex) => {
+ if (!nextApex) return 0.0; // nextApex = false
+ if (origRef.name === shiftNone.name) return 0.0;
+ const origApexX = origApex ? origApex.x : 0.0;
+ const origShift = origApexX === 0.0 ? 0.0 : origRef.value; // orig shift
+ const resX = origShift - origApexX;
+ return resX;
+};
+exports.CalcResidualX = CalcResidualX;
+const VirtalPts = (pts, resX) => pts.map(pt => Object.assign({
+ x: pt.x + resX,
+ y: pt.y
+}));
+exports.VirtalPts = VirtalPts;
+const RealPts = (pts, resX) => pts.map(pt => Object.assign({
+ x: pt.x - resX,
+ y: pt.y
+}));
+exports.RealPts = RealPts;
\ No newline at end of file
diff --git a/dist/helpers/zoom.js b/dist/helpers/zoom.js
new file mode 100644
index 00000000..3fafd924
--- /dev/null
+++ b/dist/helpers/zoom.js
@@ -0,0 +1,22 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+const d3 = require('d3');
+const resetZoom = main => {
+ main.svg.call(main.zoom.transform, d3.zoomIdentity);
+ main.svg.selectAll('.brush').call(main.brush.move, null);
+};
+const MountZoom = (main, zoomed) => {
+ const zoomedCb = event => zoomed(event, main);
+ const resetZoomCb = event => {
+ event.stopPropagation();
+ event.preventDefault();
+ resetZoom(main);
+ };
+ main.zoom.on('zoom', zoomedCb);
+ main.svg.call(main.zoom).on('contextmenu.zoom', resetZoomCb);
+};
+var _default = exports.default = MountZoom;
\ No newline at end of file
diff --git a/dist/index.js b/dist/index.js
new file mode 100644
index 00000000..b41e5d44
--- /dev/null
+++ b/dist/index.js
@@ -0,0 +1,1075 @@
+"use strict";
+
+var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
+var _react = _interopRequireDefault(require("react"));
+var _reactDom = _interopRequireDefault(require("react-dom"));
+var _material = require("@mui/material");
+var _reactQuill = _interopRequireDefault(require("react-quill"));
+var _app = require("./app");
+var _extractEntityLCMS = require("./helpers/extractEntityLCMS");
+var _utils = require("./reducers/reducer_hplc_ms/utils");
+var _nmr1h_jcamp = _interopRequireDefault(require("./__tests__/fixtures/nmr1h_jcamp"));
+var _nmr1h_2_jcamp = _interopRequireDefault(require("./__tests__/fixtures/nmr1h_2_jcamp"));
+var _nmr13c_dept_jcamp = _interopRequireDefault(require("./__tests__/fixtures/nmr13c_dept_jcamp"));
+var _nmr13c_jcamp = _interopRequireDefault(require("./__tests__/fixtures/nmr13c_jcamp"));
+var _nmr19f_jcamp = _interopRequireDefault(require("./__tests__/fixtures/nmr19f_jcamp"));
+var _nmr31p_jcamp = _interopRequireDefault(require("./__tests__/fixtures/nmr31p_jcamp"));
+var _nmr15n_jcamp = _interopRequireDefault(require("./__tests__/fixtures/nmr15n_jcamp"));
+var _nmr29si_jcamp = _interopRequireDefault(require("./__tests__/fixtures/nmr29si_jcamp"));
+var _ir_jcamp = _interopRequireDefault(require("./__tests__/fixtures/ir_jcamp"));
+var _compare_ir_1_jcamp = _interopRequireDefault(require("./__tests__/fixtures/compare_ir_1_jcamp"));
+var _compare_ir_2_jcamp = _interopRequireDefault(require("./__tests__/fixtures/compare_ir_2_jcamp"));
+var _raman_jcamp = _interopRequireDefault(require("./__tests__/fixtures/raman_jcamp"));
+var _ms_jcamp = _interopRequireDefault(require("./__tests__/fixtures/ms_jcamp"));
+var _lc_ms_jcamp = _interopRequireDefault(require("./__tests__/fixtures/lc_ms_jcamp"));
+var _lc_ms_jcamp_ = _interopRequireDefault(require("./__tests__/fixtures/lc_ms_jcamp_2"));
+var _lc_ms_jcamp_tic_pos = _interopRequireDefault(require("./__tests__/fixtures/lc_ms_jcamp_tic_pos"));
+var _lc_ms_jcamp_tic_neg = _interopRequireDefault(require("./__tests__/fixtures/lc_ms_jcamp_tic_neg"));
+var _lc_ms_jcamp_uvvis = _interopRequireDefault(require("./__tests__/fixtures/lc_ms_jcamp_uvvis"));
+var _lc_ms_jcamp_tic_chemstation = _interopRequireDefault(require("./__tests__/fixtures/lc_ms_jcamp_tic_chemstation"));
+var _lc_ms_jcamp_mz_chemstation = _interopRequireDefault(require("./__tests__/fixtures/lc_ms_jcamp_mz_chemstation"));
+var _lc_ms_jcamp_uvvis_chemstation = _interopRequireDefault(require("./__tests__/fixtures/lc_ms_jcamp_uvvis_chemstation"));
+var _nmr_result = _interopRequireDefault(require("./__tests__/fixtures/nmr_result"));
+var _ir_result = _interopRequireDefault(require("./__tests__/fixtures/ir_result"));
+var _phenylalanin = _interopRequireDefault(require("./__tests__/fixtures/phenylalanin"));
+var _compare_uv_vis_jcamp = _interopRequireDefault(require("./__tests__/fixtures/compare_uv_vis_jcamp"));
+var _uv_vis_jcamp = _interopRequireDefault(require("./__tests__/fixtures/uv_vis_jcamp"));
+var _hplc_uvvis_jcamp = _interopRequireDefault(require("./__tests__/fixtures/hplc_uvvis_jcamp"));
+var _hplc_uvvis_jcamp_ = _interopRequireDefault(require("./__tests__/fixtures/hplc_uvvis_jcamp_2"));
+var _tga_jcamp = _interopRequireDefault(require("./__tests__/fixtures/tga_jcamp"));
+var _dsc_jcamp = _interopRequireDefault(require("./__tests__/fixtures/dsc_jcamp"));
+var _xrd_jcamp_ = _interopRequireDefault(require("./__tests__/fixtures/xrd_jcamp_1"));
+var _xrd_jcamp_2 = _interopRequireDefault(require("./__tests__/fixtures/xrd_jcamp_2"));
+var _cyclic_voltammetry_ = _interopRequireDefault(require("./__tests__/fixtures/cyclic_voltammetry_1"));
+var _cyclic_voltammetry_2 = _interopRequireDefault(require("./__tests__/fixtures/cyclic_voltammetry_2"));
+var _cyclic_voltammetry_3 = _interopRequireDefault(require("./__tests__/fixtures/cyclic_voltammetry_3"));
+var _cds_jcamp = _interopRequireDefault(require("./__tests__/fixtures/cds_jcamp"));
+var _sec_1_jcamp = _interopRequireDefault(require("./__tests__/fixtures/sec_1_jcamp"));
+var _sec_2_jcamp = _interopRequireDefault(require("./__tests__/fixtures/sec_2_jcamp"));
+var _sec_3_jcamp = _interopRequireDefault(require("./__tests__/fixtures/sec_3_jcamp"));
+var _sec_4_jcamp = _interopRequireDefault(require("./__tests__/fixtures/sec_4_jcamp"));
+var _aif_jcamp_ = _interopRequireDefault(require("./__tests__/fixtures/aif_jcamp_1"));
+var _aif_jcamp_2 = _interopRequireDefault(require("./__tests__/fixtures/aif_jcamp_2"));
+var _gc_1_jcamp = _interopRequireDefault(require("./__tests__/fixtures/gc_1_jcamp"));
+var _gc_2_jcamp = _interopRequireDefault(require("./__tests__/fixtures/gc_2_jcamp"));
+var _gc_3_jcamp = _interopRequireDefault(require("./__tests__/fixtures/gc_3_jcamp"));
+var _emissions_jcamp = _interopRequireDefault(require("./__tests__/fixtures/emissions_jcamp"));
+var _dls_acf_jcamp = _interopRequireDefault(require("./__tests__/fixtures/dls_acf_jcamp"));
+var _dls_intensity_jcamp = _interopRequireDefault(require("./__tests__/fixtures/dls_intensity_jcamp"));
+var _qDescValue = require("./__tests__/fixtures/qDescValue");
+require("./__tests__/style/svg.css");
+var _jsxRuntime = require("react/jsx-runtime");
+/* eslint-disable prefer-object-spread, default-param-last, no-nested-ternary */
+
+const pickSelectedSpectrumFromPayload = payload => {
+ const spectraList = payload?.spectra_list;
+ if (!Array.isArray(spectraList)) return payload || {};
+ if (spectraList.length === 0) return {};
+ const selectedIdx = Number.isFinite(payload?.curveSt?.curveIdx) ? payload.curveSt.curveIdx : 0;
+ return spectraList[selectedIdx] || spectraList[0] || {};
+};
+const normalizeShiftForFormatting = shift => {
+ if (shift && Array.isArray(shift.shifts)) return shift;
+ return {
+ selectedIdx: 0,
+ shifts: [shift || {
+ ref: {},
+ peak: false,
+ enable: true
+ }]
+ };
+};
+const nmr1HEntity = _app.FN.ExtractJcamp(_nmr1h_jcamp.default);
+const nmr1HEntity2 = _app.FN.ExtractJcamp(_nmr1h_2_jcamp.default);
+const nmr13CEntity = _app.FN.ExtractJcamp(_nmr13c_jcamp.default);
+const nmr13CDeptEntity = _app.FN.ExtractJcamp(_nmr13c_dept_jcamp.default);
+const nmr19FEntity = _app.FN.ExtractJcamp(_nmr19f_jcamp.default);
+const nmr31PEntity = _app.FN.ExtractJcamp(_nmr31p_jcamp.default);
+const nmr15NEntity = _app.FN.ExtractJcamp(_nmr15n_jcamp.default);
+const nmr29SiEntity = _app.FN.ExtractJcamp(_nmr29si_jcamp.default);
+const irEntity = _app.FN.ExtractJcamp(_ir_jcamp.default);
+const compIr1Entity = _app.FN.ExtractJcamp(_compare_ir_1_jcamp.default);
+const compIr2Entity = _app.FN.ExtractJcamp(_compare_ir_2_jcamp.default);
+const ramanEntity = _app.FN.ExtractJcamp(_raman_jcamp.default);
+const msEntity = _app.FN.ExtractJcamp(_ms_jcamp.default);
+const lcmsEntity = _app.FN.ExtractJcamp(_lc_ms_jcamp.default);
+const lcmsEntity2 = _app.FN.ExtractJcamp(_lc_ms_jcamp_.default);
+const hplcMsTicPosEntity = _app.FN.ExtractJcamp(_lc_ms_jcamp_tic_pos.default);
+const hplcMsTicNegEntity = _app.FN.ExtractJcamp(_lc_ms_jcamp_tic_neg.default);
+const hplcMsUvvisEntity = _app.FN.ExtractJcamp(_lc_ms_jcamp_uvvis.default);
+const hplcMsTicChemstationEntity = _app.FN.ExtractJcamp(_lc_ms_jcamp_tic_chemstation.default);
+const hplcMsMzChemstationEntity = _app.FN.ExtractJcamp(_lc_ms_jcamp_mz_chemstation.default);
+const hplcMsUvvisChemstationEntity = _app.FN.ExtractJcamp(_lc_ms_jcamp_uvvis_chemstation.default);
+const uvVisEntity = _app.FN.ExtractJcamp(_uv_vis_jcamp.default);
+const compUvVisEntity = _app.FN.ExtractJcamp(_compare_uv_vis_jcamp.default);
+const hplcUVVisEntity = _app.FN.ExtractJcamp(_hplc_uvvis_jcamp.default);
+const hplcUVVisEntity2 = _app.FN.ExtractJcamp(_hplc_uvvis_jcamp_.default);
+const tgaEntity = _app.FN.ExtractJcamp(_tga_jcamp.default);
+const dscEntity = _app.FN.ExtractJcamp(_dsc_jcamp.default);
+const xrdEntity1 = _app.FN.ExtractJcamp(_xrd_jcamp_.default);
+const xrdEntity2 = _app.FN.ExtractJcamp(_xrd_jcamp_2.default);
+const cyclicVoltaEntity1 = _app.FN.ExtractJcamp(_cyclic_voltammetry_.default);
+const cyclicVoltaEntity2 = _app.FN.ExtractJcamp(_cyclic_voltammetry_2.default);
+const cyclicVoltaEntity3 = _app.FN.ExtractJcamp(_cyclic_voltammetry_3.default);
+const cdsEntity = _app.FN.ExtractJcamp(_cds_jcamp.default);
+const secEntity1 = _app.FN.ExtractJcamp(_sec_1_jcamp.default);
+const secEntity2 = _app.FN.ExtractJcamp(_sec_2_jcamp.default);
+const secEntity3 = _app.FN.ExtractJcamp(_sec_3_jcamp.default);
+const secEntity4 = _app.FN.ExtractJcamp(_sec_4_jcamp.default);
+const aifEntity1 = _app.FN.ExtractJcamp(_aif_jcamp_.default);
+const aifEntity2 = _app.FN.ExtractJcamp(_aif_jcamp_2.default);
+const gcEntity1 = _app.FN.ExtractJcamp(_gc_1_jcamp.default);
+const gcEntity2 = _app.FN.ExtractJcamp(_gc_2_jcamp.default);
+const gcEntity3 = _app.FN.ExtractJcamp(_gc_3_jcamp.default);
+const emissionsEntity = _app.FN.ExtractJcamp(_emissions_jcamp.default);
+const dlsAcfEntity = _app.FN.ExtractJcamp(_dls_acf_jcamp.default);
+const dlsIntensityEntity = _app.FN.ExtractJcamp(_dls_intensity_jcamp.default);
+const cloneData = value => JSON.parse(JSON.stringify(value));
+const parseNumericPage = feature => {
+ const candidates = [feature?.pageValue, feature?.page, feature?.pageSymbol];
+ for (let i = 0; i < candidates.length; i += 1) {
+ const raw = candidates[i];
+ if (raw != null) {
+ if (typeof raw === 'number' && Number.isFinite(raw)) return raw;
+ const text = String(raw).split('\n')[0].trim();
+ const match = text.match(/[-+]?\d*\.?\d+(?:[eE][-+]?\d+)?/);
+ if (match) {
+ const value = Number(match[0]);
+ if (Number.isFinite(value)) return value;
+ }
+ }
+ }
+ return null;
+};
+const getCurveFeatures = curve => {
+ if (Array.isArray(curve?.features)) return curve.features;
+ if (curve?.features && typeof curve.features === 'object') {
+ return Object.values(curve.features);
+ }
+ return [];
+};
+const selectClosestMsFeature = (retentionTime, polarity) => {
+ const featurePool = [...getCurveFeatures(lcmsEntity).map(feature => ({
+ curve: lcmsEntity,
+ feature
+ })), ...getCurveFeatures(lcmsEntity2).map(feature => ({
+ curve: lcmsEntity2,
+ feature
+ }))].filter(entry => Number.isFinite(parseNumericPage(entry.feature)));
+ if (featurePool.length === 0) return null;
+ const normalizedPolarity = polarity ? String(polarity).toLowerCase() : null;
+ const filteredPool = normalizedPolarity ? featurePool.filter(entry => (0, _extractEntityLCMS.getLcMsInfo)(entry.curve).polarity === normalizedPolarity) : featurePool;
+ const pool = filteredPool.length > 0 ? filteredPool : featurePool;
+ if (pool.length === 0) return null;
+ if (!Number.isFinite(retentionTime)) return pool[0];
+ return pool.reduce((best, entry) => {
+ const bestRt = parseNumericPage(best.feature);
+ const currentRt = parseNumericPage(entry.feature);
+ if (!Number.isFinite(bestRt)) return entry;
+ if (!Number.isFinite(currentRt)) return best;
+ return Math.abs(currentRt - retentionTime) < Math.abs(bestRt - retentionTime) ? entry : best;
+ }, pool[0]);
+};
+const buildLcmsStandaloneMultiEntities = (retentionTime, polarity) => {
+ const selected = selectClosestMsFeature(retentionTime, polarity);
+ const selectedMsCurve = selected?.curve || lcmsEntity;
+ const allFeatures = getCurveFeatures(selectedMsCurve);
+ const msCurve = cloneData(selectedMsCurve);
+ const spectrArr = Array.isArray(msCurve.spectra) ? msCurve.spectra : [];
+ const nFeat = allFeatures.length;
+ const nSpec = spectrArr.length;
+ const primaryIdx = selected?.feature != null && allFeatures.indexOf(selected.feature) >= 0 ? allFeatures.indexOf(selected.feature) : 0;
+ let rawLen = Math.min(nFeat, nSpec);
+ if (primaryIdx >= rawLen) {
+ rawLen = Math.min(primaryIdx + 1, nFeat, nSpec);
+ }
+ const safePrimary = Math.min(primaryIdx, Math.max(0, rawLen - 1));
+ const allIndices = Array.from({
+ length: rawLen
+ }, (_, i) => i);
+ const orderedIdx = [safePrimary, ...allIndices.filter(i => i !== safePrimary)];
+ msCurve.features = orderedIdx.map(i => cloneData(allFeatures[i]));
+ msCurve.spectra = orderedIdx.map(i => cloneData(spectrArr[i]));
+ const multi = [cloneData(hplcMsTicPosEntity), cloneData(hplcMsTicNegEntity), cloneData(hplcMsUvvisEntity), msCurve];
+ const pol = polarity ? String(polarity).toLowerCase() : 'positive';
+ const ticEntityForPolarity = pol === 'negative' ? multi[1] : multi[0];
+ const ticXs = ticEntityForPolarity?.features?.[0]?.data?.[0]?.x || [];
+ const rtNum = Number.isFinite(retentionTime) ? retentionTime : parseNumericPage({
+ pageValue: retentionTime,
+ page: retentionTime,
+ pageSymbol: retentionTime
+ });
+ const snapped = Array.isArray(ticXs) && ticXs.length > 0 && Number.isFinite(rtNum) ? (0, _utils.snapRtToAxis)(rtNum, ticXs) : null;
+ if (snapped != null && Number.isFinite(snapped)) {
+ if (msCurve.features[0]) {
+ msCurve.features[0].pageValue = snapped;
+ msCurve.features[0].page = String(snapped);
+ msCurve.features[0].pageSymbol = String(snapped);
+ }
+ if (msCurve.spectra?.[0]) {
+ msCurve.spectra[0].pageValue = snapped;
+ msCurve.spectra[0].page = String(snapped);
+ msCurve.spectra[0].pageSymbol = String(snapped);
+ }
+ }
+ return multi;
+};
+const getInitialLcmsRetentionTime = () => {
+ const ticX = hplcMsTicPosEntity?.features?.[0]?.data?.[0]?.x;
+ return Array.isArray(ticX) && Number.isFinite(ticX[0]) ? ticX[0] : null;
+};
+class DemoWriteIr extends _react.default.Component {
+ constructor(props) {
+ super(props);
+ this.state = {
+ typ: 'nmr 1h',
+ desc: '',
+ predictions: false,
+ molecule: '',
+ showOthers: false,
+ descChanged: '',
+ lcmsDynamicMultiEntities: null
+ };
+ this.onClick = this.onClick.bind(this);
+ this.writeMpy = this.writeMpy.bind(this);
+ this.writePeak = this.writePeak.bind(this);
+ this.formatPks = this.formatPks.bind(this);
+ this.formatMpy = this.formatMpy.bind(this);
+ this.savePeaks = this.savePeaks.bind(this);
+ this.predictOp = this.predictOp.bind(this);
+ this.updatInput = this.updatInput.bind(this);
+ this.loadEntity = this.loadEntity.bind(this);
+ this.loadQuill = this.loadQuill.bind(this);
+ this.onShowOthers = this.onShowOthers.bind(this);
+ this.loadOthers = this.loadOthers.bind(this);
+ this.onDescriptionChanged = this.onDescriptionChanged.bind(this);
+ this.loadMultiEntities = this.loadMultiEntities.bind(this);
+ this.handleLcmsPageRequest = this.handleLcmsPageRequest.bind(this);
+ this.lcmsRequestCounter = 0;
+ }
+ onShowOthers(jcamp) {
+ // eslint-disable-line
+ this.setState({
+ showOthers: true
+ });
+ }
+ onDescriptionChanged(content) {
+ // console.log(content)
+ this.setState({
+ descChanged: content
+ });
+ }
+ componentDidUpdate(_prevProps, prevState) {
+ const {
+ typ
+ } = this.state;
+ const {
+ typ: prevTyp
+ } = prevState;
+ if (typ === 'lcms' && prevTyp !== 'lcms') {
+ const initialRt = getInitialLcmsRetentionTime();
+ this.handleLcmsPageRequest({
+ retentionTime: initialRt,
+ polarity: 'positive',
+ trigger: 'initial_load'
+ });
+ }
+ }
+ handleLcmsPageRequest(request) {
+ const {
+ typ
+ } = this.state;
+ if (typ !== 'lcms') return;
+ const retentionTime = request?.retentionTime;
+ const polarity = request?.polarity;
+ const trigger = request?.trigger || 'unknown';
+ this.lcmsRequestCounter += 1;
+ const requestId = this.lcmsRequestCounter;
+ if (typeof window !== 'undefined') {
+ // eslint-disable-next-line no-underscore-dangle
+ const history = Array.isArray(window.__lcmsDemoRequests) ? window.__lcmsDemoRequests : [];
+ history.push({
+ requestId,
+ retentionTime,
+ polarity,
+ trigger,
+ createdAt: Date.now()
+ });
+ // eslint-disable-next-line no-underscore-dangle
+ window.__lcmsDemoRequests = history;
+ }
+ setTimeout(() => {
+ if (requestId !== this.lcmsRequestCounter) return;
+ this.setState({
+ lcmsDynamicMultiEntities: buildLcmsStandaloneMultiEntities(retentionTime, polarity)
+ });
+ }, 250);
+ }
+ onClick(typ) {
+ return () => {
+ const isLcms = typ === 'lcms';
+ const initialRt = getInitialLcmsRetentionTime();
+ this.setState({
+ typ,
+ desc: '',
+ predictions: false,
+ molecule: '',
+ lcmsDynamicMultiEntities: isLcms ? buildLcmsStandaloneMultiEntities(initialRt) : null
+ });
+ };
+ }
+ loadEntity() {
+ const {
+ typ
+ } = this.state;
+ switch (typ) {
+ case 'nmr 1h':
+ return nmr1HEntity;
+ case 'nmr 13c':
+ return nmr13CEntity;
+ case 'nmr 13c dept':
+ return nmr13CDeptEntity;
+ case 'nmr 19f':
+ return nmr19FEntity;
+ case 'nmr 31p':
+ return nmr31PEntity;
+ case 'nmr 15n':
+ return nmr15NEntity;
+ case 'nmr 29si':
+ return nmr29SiEntity;
+ case 'ir':
+ return irEntity;
+ case 'raman':
+ return ramanEntity;
+ case 'uv/vis':
+ return uvVisEntity;
+ case 'hplc uv/vis':
+ return hplcUVVisEntity;
+ case 'tga':
+ return tgaEntity;
+ case 'dsc':
+ return dscEntity;
+ case 'xrd':
+ return xrdEntity1;
+ case 'cyclic volta':
+ return cyclicVoltaEntity2;
+ case 'cds':
+ return cdsEntity;
+ case 'sec':
+ return secEntity1;
+ case 'aif':
+ return aifEntity1;
+ case 'emissions':
+ return emissionsEntity;
+ case 'dls acf':
+ return dlsAcfEntity;
+ case 'dls intensity':
+ return dlsIntensityEntity;
+ case 'gc':
+ return gcEntity1;
+ case 'ms':
+ return msEntity;
+ case 'lcms':
+ return lcmsEntity;
+ case 'lcms chemstation':
+ return hplcMsUvvisChemstationEntity;
+ default:
+ return msEntity;
+ }
+ }
+ loadMultiEntities() {
+ const {
+ typ,
+ lcmsDynamicMultiEntities
+ } = this.state;
+ switch (typ) {
+ case 'cyclic volta':
+ return [cyclicVoltaEntity1, cyclicVoltaEntity2, cyclicVoltaEntity3];
+ case 'multi':
+ return [nmr1HEntity, nmr1HEntity2];
+ case 'multi hplc':
+ return [hplcUVVisEntity, hplcUVVisEntity2];
+ case 'multi ir':
+ return [compIr1Entity, compIr2Entity];
+ case 'multi xrd':
+ return [xrdEntity1, xrdEntity2];
+ case 'sec':
+ return [secEntity1, secEntity2, secEntity3, secEntity4];
+ case 'aif':
+ return [aifEntity1, aifEntity2];
+ case 'gc':
+ return [gcEntity1, gcEntity2, gcEntity3];
+ case 'lcms':
+ return lcmsDynamicMultiEntities || buildLcmsStandaloneMultiEntities(getInitialLcmsRetentionTime());
+ case 'lcms chemstation':
+ return [hplcMsTicChemstationEntity, hplcMsMzChemstationEntity, hplcMsUvvisChemstationEntity];
+ default:
+ return [];
+ }
+ }
+ loadQuill() {
+ const {
+ typ
+ } = this.state;
+ switch (typ) {
+ case 'nmr 1h':
+ return _qDescValue.q1H;
+ case 'nmr 13c':
+ return _qDescValue.q13C;
+ case 'nmr 13c dept':
+ return _qDescValue.q13C;
+ case 'ir':
+ return _qDescValue.qIR;
+ case 'nmr 19f':
+ case 'nmr 31p':
+ case 'nmr 15n':
+ case 'nmr 29si':
+ case 'raman':
+ case 'uv/vis':
+ case 'hplc uv/vis':
+ case 'tga':
+ case 'dsc':
+ case 'xrd':
+ case 'ms':
+ case 'lcms':
+ case 'lcms chemstation':
+ case 'cyclic volta':
+ case 'cds':
+ case 'sec':
+ case 'aif':
+ case 'emissions':
+ case 'dls acf':
+ case 'dls intensity':
+ case 'gc':
+ default:
+ return false;
+ }
+ }
+ loadOthers() {
+ const {
+ showOthers,
+ typ
+ } = this.state;
+ const isIr = typ === 'ir';
+ const isXRD = typ === 'xrd';
+ const others = showOthers ? isIr ? [compIr1Entity, compIr2Entity] : isXRD ? [xrdEntity2] : [compUvVisEntity] : [];
+ return {
+ others,
+ addOthersCb: this.onShowOthers
+ };
+ }
+ rmDollarSign(target) {
+ return target.replace(/\$/g, '');
+ }
+ formatPks({
+ peaks,
+ layout,
+ shift,
+ isAscend,
+ decimal,
+ isIntensity,
+ integration,
+ waveLength,
+ cyclicvoltaSt,
+ curveSt
+ }) {
+ const entity = this.loadEntity();
+ const safeLayout = layout || entity?.layout;
+ const {
+ features
+ } = entity;
+ const {
+ temperature
+ } = entity;
+ const {
+ maxY,
+ minY
+ } = Array.isArray(features) ? {} : features.editPeak || features.autoPeak;
+ const boundary = {
+ maxY,
+ minY
+ };
+ const shiftForFormatting = normalizeShiftForFormatting(shift);
+ const body = _app.FN.peaksBody({
+ peaks,
+ layout: safeLayout,
+ decimal,
+ shift: shiftForFormatting,
+ isAscend,
+ isIntensity,
+ boundary,
+ integration,
+ waveLength,
+ temperature,
+ hplcMsSt: _app.store.getState().hplcMs
+ });
+ const wrapper = _app.FN.peaksWrapper(safeLayout, shiftForFormatting);
+ let desc = this.rmDollarSign(wrapper.head) + body + wrapper.tail;
+ if (_app.FN.isCyclicVoltaLayout(safeLayout) && cyclicvoltaSt?.spectraList && curveSt?.listCurves) {
+ const {
+ spectraList
+ } = cyclicvoltaSt;
+ const {
+ curveIdx,
+ listCurves
+ } = curveSt;
+ const selectedVolta = spectraList[curveIdx];
+ const selectedCurve = listCurves[curveIdx];
+ if (!selectedVolta || !selectedCurve?.feature) return desc;
+ const {
+ feature
+ } = selectedCurve;
+ const {
+ scanRate
+ } = feature;
+ const data = {
+ scanRate,
+ voltaData: {
+ listPeaks: selectedVolta.list,
+ xyData: feature.data[0]
+ }
+ };
+ const inlineData = _app.FN.inlineNotation(layout, data);
+ const {
+ formattedString
+ } = inlineData;
+ desc = formattedString;
+ }
+ return desc;
+ }
+ formatMpy({
+ multiplicity,
+ integration,
+ shift,
+ isAscend,
+ decimal,
+ layout
+ }) {
+ // obsv freq
+ const entity = this.loadEntity();
+ const {
+ features
+ } = entity;
+ const {
+ observeFrequency
+ } = Array.isArray(features) ? features[0] : features.editPeak || features.autoPeak;
+ const freq = observeFrequency[0];
+ const freqStr = freq ? `${parseInt(freq, 10)} MHz, ` : '';
+ // multiplicity
+ const {
+ refArea,
+ refFactor
+ } = integration;
+ const shiftVal = multiplicity.shift;
+ const ms = multiplicity.stack;
+ const is = integration.stack;
+ const macs = ms.map(m => {
+ const {
+ peaks,
+ mpyType,
+ xExtent
+ } = m;
+ const {
+ xL,
+ xU
+ } = xExtent;
+ const it = is.filter(i => i.xL === xL && i.xU === xU)[0] || {
+ area: 0
+ };
+ const area = it.area * refFactor / refArea; // eslint-disable-line
+ const center = _app.FN.calcMpyCenter(peaks, shiftVal, mpyType);
+ const safeCenter = Number.isFinite(center) ? center : 0;
+ const xs = m.peaks.map(p => p.x).sort((a, b) => a - b);
+ const [aIdx, bIdx] = isAscend ? [0, xs.length - 1] : [xs.length - 1, 0];
+ const hasValidRange = xs.length > 0 && Number.isFinite(shiftVal);
+ const mxA = mpyType === 'm' && hasValidRange ? (xs[aIdx] - shiftVal).toFixed(decimal) : safeCenter.toFixed(decimal);
+ const mxB = mpyType === 'm' && hasValidRange ? (xs[bIdx] - shiftVal).toFixed(decimal) : safeCenter.toFixed(decimal);
+ return Object.assign({}, m, {
+ area,
+ center,
+ mxA,
+ mxB
+ });
+ }).sort((a, b) => isAscend ? a.center - b.center : b.center - a.center);
+ const str = macs.map(m => {
+ const c = m.center;
+ const type = m.mpyType;
+ const it = Math.round(m.area);
+ const js = m.js.map(j => `J = ${j.toFixed(1)} Hz`).join(', ');
+ const atomCount = layout === '1H' ? `, ${it}H` : '';
+ const location = type === 'm' ? `${m.mxA}–${m.mxB}` : `${c.toFixed(decimal)}`;
+ return m.js.length === 0 ? `${location} (${type}${atomCount})` : `${location} (${type}, ${js}${atomCount})`;
+ }).join(', ');
+ const shiftRef = shift?.ref || {};
+ const {
+ label,
+ value,
+ name
+ } = shiftRef;
+ const hasValidShiftRef = !!label && Number.isFinite(value) && typeof name === 'string';
+ const solvent = hasValidShiftRef ? `${name.split('(')[0].trim()} [${value.toFixed(decimal)} ppm], ` : '';
+ return `${layout} NMR (${freqStr}${solvent}ppm) δ = ${str}.`;
+ }
+ writeMpy(payload) {
+ const {
+ layout,
+ shift,
+ isAscend,
+ decimal,
+ multiplicity,
+ integration
+ } = pickSelectedSpectrumFromPayload(payload);
+ if (!_app.FN.isNmrLayout(layout)) return;
+ const desc = this.formatMpy({
+ multiplicity,
+ integration,
+ shift,
+ isAscend,
+ decimal,
+ layout
+ });
+ this.setState({
+ desc
+ });
+ }
+ writePeak(payload) {
+ const {
+ peaks,
+ layout,
+ shift,
+ isAscend,
+ decimal,
+ isIntensity,
+ integration,
+ waveLength,
+ cyclicvoltaSt,
+ curveSt
+ } = pickSelectedSpectrumFromPayload(payload);
+ const desc = this.formatPks({
+ peaks,
+ layout,
+ shift,
+ isAscend,
+ decimal,
+ isIntensity,
+ integration,
+ waveLength,
+ // eslint-disable-line
+ cyclicvoltaSt,
+ curveSt // eslint-disable-line
+ });
+ this.setState({
+ desc
+ });
+ }
+ savePeaks(payload) {
+ const {
+ peaks,
+ layout,
+ shift,
+ isAscend,
+ decimal,
+ isIntensity,
+ waveLength
+ } = pickSelectedSpectrumFromPayload(payload);
+ const entity = this.loadEntity();
+ const safeLayout = layout || entity?.layout;
+ const {
+ features
+ } = entity;
+ const {
+ temperature
+ } = entity;
+ const {
+ maxY,
+ minY
+ } = Array.isArray(features) ? features[0] : features.editPeak || features.autoPeak;
+ const boundary = {
+ maxY,
+ minY
+ };
+ const shiftForFormatting = normalizeShiftForFormatting(shift);
+ const body = _app.FN.peaksBody({
+ peaks,
+ layout: safeLayout,
+ decimal,
+ shift: shiftForFormatting,
+ isAscend,
+ isIntensity,
+ boundary,
+ waveLength,
+ temperature,
+ hplcMsSt: _app.store.getState().hplcMs
+ });
+ /*eslint-disable */
+ let message = `Peaks: ${body}\n`;
+ if (shift?.ref?.label) {
+ const label = this.rmDollarSign(shift.ref.label);
+ message += '- - - - - - - - - - -\n';
+ message += `Shift solvent = ${label}, ${shift.ref.value}ppm\n`;
+ }
+ console.info(message); // eslint-disable-line no-console
+ this.setState({
+ desc: message
+ });
+ /*eslint-disable */
+ }
+ predictOp({
+ multiplicity,
+ curveSt
+ }) {
+ const {
+ curveIdx
+ } = curveSt;
+ const {
+ multiplicities
+ } = multiplicity;
+ const selectedMultiplicity = multiplicities[curveIdx];
+ const {
+ stack,
+ shift
+ } = selectedMultiplicity;
+ const targets = stack.map(stk => {
+ const {
+ mpyType,
+ peaks
+ } = stk;
+ return _app.FN.CalcMpyCenter(peaks, shift, mpyType);
+ });
+ // console.log(targets)
+ const {
+ molecule,
+ typ
+ } = this.state;
+ const predictions = {
+ running: true
+ };
+ this.setState({
+ predictions
+ });
+ // simulate fetching...
+ const result = typ === 'ir' ? _ir_result.default : _nmr_result.default;
+ setTimeout(() => {
+ this.setState({
+ predictions: result
+ });
+ }, 2000);
+ }
+ updatInput(e) {
+ const molecule = e.target.value;
+ this.setState({
+ molecule
+ });
+ }
+ render() {
+ const {
+ desc,
+ predictions,
+ molecule,
+ typ
+ } = this.state;
+ const entity = this.loadEntity();
+ const qDescVal = this.loadQuill();
+ const multiEntities = this.loadMultiEntities();
+ let operations = [{
+ name: 'write peaks',
+ value: this.writePeak
+ }, {
+ name: 'save',
+ value: this.savePeaks
+ }].filter(r => r.value);
+ if (_app.FN.isNmrLayout(entity.layout)) {
+ operations = [{
+ name: 'write multiplicity',
+ value: this.writeMpy
+ }, ...operations];
+ }
+ const refreshCb = () => {
+ console.info('Refresh simulation requested.'); // eslint-disable-line no-console
+ };
+ const forecast = {
+ btnCb: this.predictOp,
+ refreshCb,
+ inputCb: this.updatInput,
+ molecule: molecule,
+ predictions
+ };
+ const molSvg = ['nmr 1h', 'ir', 'cyclic volta'].indexOf(typ) >= 0 ? _phenylalanin.default.path : '';
+ const others = this.loadOthers();
+ return /*#__PURE__*/(0, _jsxRuntime.jsxs)("div", {
+ style: {
+ width: Math.round(window.innerWidth * 0.96)
+ },
+ children: [/*#__PURE__*/(0, _jsxRuntime.jsxs)("div", {
+ style: {
+ margin: '0 0 15px 55px'
+ },
+ children: [/*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('nmr 1h'),
+ children: "NMR 1H"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('nmr 13c'),
+ children: "NMR 13C"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('nmr 13c dept'),
+ children: "NMR 13C DEPT"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('nmr 19f'),
+ children: "NMR 19F"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('nmr 31p'),
+ children: "NMR 31P"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('nmr 15n'),
+ children: "NMR 15N"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('nmr 29si'),
+ children: "NMR 29Si"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('ir'),
+ children: "IR"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('raman'),
+ children: "RAMAN"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ id: "btn-uv-vis",
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('uv/vis'),
+ children: "UV/VIS"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ id: "btn-hplc",
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('hplc uv/vis'),
+ children: "HPLC UV/VIS"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ id: "btn-tga",
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('tga'),
+ children: "TGA"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ id: "btn-dsc",
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('dsc'),
+ children: "DSC"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ id: "btn-xrd",
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('xrd'),
+ children: "XRD"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ id: "btn-cv",
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('cyclic volta'),
+ children: "CV"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('cds'),
+ children: "CDS"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ id: "btn-sec",
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('sec'),
+ children: "SEC"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ id: "btn-sec",
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('gc'),
+ children: "GC"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ id: "btn-sod",
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('aif'),
+ children: "SORPTION-DESORPTION"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('emissions'),
+ children: "EMISSIONS"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('dls acf'),
+ children: "DLS ACF"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('dls intensity'),
+ children: "DLS intensity"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('ms'),
+ children: "MS"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('lcms'),
+ children: "LC/MS OpenLab"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('lcms chemstation'),
+ children: "LC/MS Chemstation"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('multi'),
+ children: "Multi NMR"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('multi ir'),
+ children: "Multi IR"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('multi hplc'),
+ children: "Multi HPLC"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Button, {
+ variant: "contained",
+ style: {
+ margin: '0 10px 0 10px'
+ },
+ onClick: this.onClick('multi xrd'),
+ children: "Multi XRD"
+ })]
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_app.SpectraEditor, {
+ entity: entity,
+ multiEntities: multiEntities,
+ onLcmsPageRequest: this.handleLcmsPageRequest,
+ others: others,
+ editorOnly: false,
+ descriptions: desc,
+ canChangeDescription: true,
+ onDescriptionChanged: this.onDescriptionChanged,
+ molSvg: molSvg,
+ exactMass: '123.0',
+ userManualLink: {
+ cv: "https://www.chemotion.net/chemotionsaurus/docs/eln/chemspectra/cvanalysis"
+ },
+ forecast: forecast,
+ operations: operations
+ }), /*#__PURE__*/(0, _jsxRuntime.jsxs)("div", {
+ children: [/*#__PURE__*/(0, _jsxRuntime.jsx)("span", {
+ children: "Description Changed"
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_reactQuill.default, {
+ className: 'card-sv-quill',
+ value: this.state.descChanged,
+ modules: {
+ toolbar: false
+ },
+ readOnly: true
+ })]
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Grid, {
+ container: true,
+ children: /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.Grid, {
+ item: true,
+ xs: 10,
+ children: /*#__PURE__*/(0, _jsxRuntime.jsx)(_material.InputBase, {
+ style: {
+ margin: '0 0 0 63px'
+ },
+ placeholder: "Description",
+ multiline: true,
+ fullWidth: true,
+ rows: "2",
+ margin: "dense",
+ value: desc
+ })
+ })
+ })]
+ });
+ }
+}
+
+// - - - DOM - - -
+_reactDom.default.render(/*#__PURE__*/(0, _jsxRuntime.jsx)(DemoWriteIr, {}), document.getElementById('root'));
+if (typeof window !== 'undefined') {
+ window.__spectraStore = _app.store;
+ // eslint-disable-next-line no-underscore-dangle
+ window.__lcmsDemoRequests = [];
+}
\ No newline at end of file
diff --git a/dist/layer_content.js b/dist/layer_content.js
new file mode 100644
index 00000000..7192e375
--- /dev/null
+++ b/dist/layer_content.js
@@ -0,0 +1,118 @@
+"use strict";
+
+var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _react = _interopRequireDefault(require("react"));
+var _propTypes = _interopRequireDefault(require("prop-types"));
+var _reactRedux = require("react-redux");
+var _redux = require("redux");
+var _index = _interopRequireDefault(require("./components/d3_line/index"));
+var _index2 = _interopRequireDefault(require("./components/d3_rect/index"));
+var _forecast_viewer = _interopRequireDefault(require("./components/forecast_viewer"));
+var _format = _interopRequireDefault(require("./helpers/format"));
+var _jsxRuntime = require("react/jsx-runtime");
+/* eslint-disable prefer-object-spread, default-param-last, react/function-component-definition */
+
+const extractLayout = (forecast, layoutSt) => {
+ const safeForecast = forecast && typeof forecast === 'object' ? forecast : {};
+ const isEmpty = Object.keys(safeForecast).length === 0 && safeForecast.constructor === Object;
+ const isNmr = _format.default.isNmrLayout(layoutSt);
+ const isMs = _format.default.isMsLayout(layoutSt);
+ const isLCMs = _format.default.isLCMsLayout(layoutSt);
+ const isIr = _format.default.isIrLayout(layoutSt);
+ const isUvvis = _format.default.isUvVisLayout(layoutSt) || _format.default.isHplcUvVisLayout(layoutSt);
+ const isXRD = _format.default.isXRDLayout(layoutSt);
+ const showForecast = !isEmpty && (isNmr || isIr || isUvvis || isXRD);
+ return {
+ showForecast,
+ isNmr,
+ isIr,
+ isMs,
+ isUvvis,
+ isXRD,
+ isLCMs
+ };
+};
+const Content = ({
+ topic,
+ feature,
+ cLabel,
+ xLabel,
+ yLabel,
+ forecast,
+ operations,
+ layoutSt
+}) => {
+ const {
+ showForecast,
+ isNmr,
+ isIr,
+ isMs,
+ isUvvis,
+ isXRD,
+ isLCMs
+ } = extractLayout(forecast, layoutSt);
+ if (showForecast) {
+ return /*#__PURE__*/(0, _jsxRuntime.jsx)(_forecast_viewer.default, {
+ topic: topic,
+ cLabel: cLabel,
+ xLabel: xLabel,
+ yLabel: yLabel,
+ feature: feature,
+ forecast: forecast,
+ isNmr: isNmr,
+ isIr: isIr,
+ isUvvis: isUvvis,
+ isXRD: isXRD,
+ operations: operations
+ });
+ }
+ if (isMs) {
+ return /*#__PURE__*/(0, _jsxRuntime.jsx)(_index2.default, {
+ topic: topic,
+ cLabel: cLabel,
+ xLabel: xLabel,
+ yLabel: yLabel,
+ feature: feature,
+ isHidden: false
+ });
+ }
+ if (isLCMs) {
+ return /*#__PURE__*/(0, _jsxRuntime.jsx)(_index2.default, {
+ topic: topic,
+ cLabel: cLabel,
+ xLabel: xLabel,
+ yLabel: yLabel,
+ feature: feature,
+ isHidden: false
+ });
+ }
+ return /*#__PURE__*/(0, _jsxRuntime.jsx)(_index.default, {
+ topic: topic,
+ cLabel: cLabel,
+ xLabel: xLabel,
+ yLabel: yLabel,
+ feature: feature,
+ isHidden: false
+ });
+};
+const mapStateToProps = (state, _) => (
+// eslint-disable-line
+{
+ layoutSt: state.layout
+});
+const mapDispatchToProps = dispatch => (0, _redux.bindActionCreators)({}, dispatch);
+Content.propTypes = {
+ topic: _propTypes.default.object.isRequired,
+ feature: _propTypes.default.object.isRequired,
+ cLabel: _propTypes.default.string.isRequired,
+ xLabel: _propTypes.default.string.isRequired,
+ yLabel: _propTypes.default.string.isRequired,
+ forecast: _propTypes.default.object.isRequired,
+ operations: _propTypes.default.array.isRequired,
+ layoutSt: _propTypes.default.string.isRequired
+};
+var _default = exports.default = (0, _redux.compose)((0, _reactRedux.connect)(mapStateToProps, mapDispatchToProps))(Content);
\ No newline at end of file
diff --git a/dist/layer_init.js b/dist/layer_init.js
new file mode 100644
index 00000000..ba5747f9
--- /dev/null
+++ b/dist/layer_init.js
@@ -0,0 +1,362 @@
+"use strict";
+
+var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _react = _interopRequireDefault(require("react"));
+var _propTypes = _interopRequireDefault(require("prop-types"));
+var _reactRedux = require("react-redux");
+var _redux = require("redux");
+var _styles = require("@mui/styles");
+var _submit = require("./actions/submit");
+var _layout = require("./actions/layout");
+var _manager = require("./actions/manager");
+var _meta = require("./actions/meta");
+var _jcamp = require("./actions/jcamp");
+var _layer_prism = _interopRequireDefault(require("./layer_prism"));
+var _format = _interopRequireDefault(require("./helpers/format"));
+var _extractEntityLCMS = require("./helpers/extractEntityLCMS");
+var _multi_jcamps_viewer = _interopRequireDefault(require("./components/multi_jcamps_viewer"));
+var _hplc_viewer = _interopRequireDefault(require("./components/hplc_viewer"));
+var _curve = require("./actions/curve");
+var _hplc_ms = require("./actions/hplc_ms");
+var _jsxRuntime = require("react/jsx-runtime");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const styles = () => ({});
+class LayerInit extends _react.default.Component {
+ static entitySignature(e) {
+ if (!e) return 'none';
+ const id = e.idDt ?? e.id ?? e.datasetId;
+ if (id != null && id !== '') return `id:${id}`;
+ const firstFeature = (Array.isArray(e.features) ? e.features[0] : null) || (Array.isArray(e.spectra) ? e.spectra[0] : null) || null;
+ const data0 = firstFeature?.data?.[0];
+ const xs = data0?.x;
+ const xLen = Array.isArray(xs) ? xs.length : 0;
+ const xHead = Array.isArray(xs) && xs.length > 0 ? xs[0] : '';
+ const xTail = Array.isArray(xs) && xs.length > 0 ? xs[xs.length - 1] : '';
+ return `sig:${e.layout || ''}|${e.title || ''}|${xLen}|${xHead}|${xTail}`;
+ }
+ constructor(props) {
+ super(props);
+ this.normChange = this.normChange.bind(this);
+ this.execReset = this.execReset.bind(this);
+ this.initReducer = this.initReducer.bind(this);
+ this.updateOthers = this.updateOthers.bind(this);
+ this.updateMultiEntities = this.updateMultiEntities.bind(this);
+ }
+ componentDidMount() {
+ this.execReset();
+ this.initReducer();
+ this.updateOthers();
+ this.updateMultiEntities();
+ }
+ componentDidUpdate(prevProps) {
+ const {
+ others,
+ multiEntities,
+ entity,
+ operations
+ } = this.props;
+ this.normChange(prevProps);
+ if (prevProps.operations !== operations || prevProps.entity !== entity) {
+ this.initReducer();
+ }
+ if (prevProps.others !== others) {
+ this.updateOthers();
+ }
+ if (prevProps.multiEntities !== multiEntities || prevProps.entity !== entity) {
+ this.updateMultiEntities();
+ }
+ }
+ normChange(prevProps) {
+ const {
+ entity,
+ clearHplcMsStateAct
+ } = this.props;
+ if (prevProps.entity !== entity) {
+ const prevIsLcms = _format.default.isLCMsLayout(prevProps.entity?.layout);
+ const nextIsLcms = _format.default.isLCMsLayout(entity?.layout);
+ if (prevIsLcms || nextIsLcms) {
+ const prevSig = LayerInit.entitySignature(prevProps.entity);
+ const nextSig = LayerInit.entitySignature(entity);
+ if (prevSig !== nextSig) {
+ clearHplcMsStateAct();
+ }
+ }
+ this.execReset();
+ }
+ }
+ execReset() {
+ const {
+ entity,
+ updateMetaPeaksAct,
+ resetInitCommonAct,
+ resetInitMsAct,
+ resetInitNmrAct,
+ resetInitCommonWithIntergationAct,
+ resetDetectorAct,
+ updateDSCMetaDataAct,
+ resetMultiplicityAct,
+ updateLayoutAct
+ } = this.props;
+ if (!entity || !entity.layout) return;
+ resetInitCommonAct();
+ resetDetectorAct();
+ const {
+ layout,
+ features = {}
+ } = entity;
+ updateLayoutAct(layout);
+ if (_format.default.isMsLayout(layout)) {
+ // const { autoPeak, editPeak } = features; // TBD
+ const autoPeak = features.autoPeak || features[0];
+ const editPeak = features.editPeak || features[0];
+ const baseFeat = editPeak || autoPeak;
+ resetInitMsAct(baseFeat);
+ } else if (_format.default.isNmrLayout(layout)) {
+ const {
+ integration,
+ multiplicity,
+ simulation
+ } = features;
+ updateMetaPeaksAct(entity);
+ resetInitNmrAct({
+ integration,
+ multiplicity,
+ simulation
+ });
+ } else if (_format.default.isHplcUvVisLayout(layout)) {
+ const {
+ integration
+ } = features;
+ updateMetaPeaksAct(entity);
+ resetInitCommonWithIntergationAct({
+ integration
+ });
+ } else if (_format.default.isDSCLayout(layout)) {
+ const {
+ dscMetaData
+ } = features;
+ updateDSCMetaDataAct(dscMetaData);
+ } else {
+ resetMultiplicityAct();
+ }
+ }
+ initReducer() {
+ const {
+ operations,
+ updateOperationAct
+ } = this.props;
+ if (Array.isArray(operations) && operations.length > 0) {
+ updateOperationAct(operations[0]);
+ }
+ }
+ updateOthers() {
+ const {
+ others,
+ addOthersAct
+ } = this.props;
+ if (others) {
+ addOthersAct(others);
+ }
+ }
+ updateMultiEntities() {
+ const {
+ multiEntities,
+ setAllCurvesAct,
+ entity
+ } = this.props;
+ if (!entity || !entity.layout) return;
+ const lcmsCurveMeta = () => {
+ const idDt = entity?.idDt ?? entity?.id ?? entity?.datasetId ?? null;
+ const lcmsUvvisWavelength = entity?.lcms_uvvis_wavelength ?? entity?.lcmsUvvisWavelength;
+ const uvvisFromMulti = Array.isArray(multiEntities) ? multiEntities.find(e => (0, _extractEntityLCMS.getLcMsInfo)(e).kind === 'uvvis') : null;
+ const lcmsMzPage = entity?.lcms_mz_page ?? entity?.lcmsMzPage ?? uvvisFromMulti?.lcms_mz_page ?? uvvisFromMulti?.lcmsMzPage;
+ const lcmsPolarity = entity?.lcms_polarity ?? entity?.lcmsPolarity ?? entity?.ticPolarity;
+ const out = {};
+ if (idDt != null) out.idDt = idDt;
+ if (lcmsUvvisWavelength != null && lcmsUvvisWavelength !== '') {
+ out.lcmsUvvisWavelength = lcmsUvvisWavelength;
+ }
+ if (lcmsMzPage != null && lcmsMzPage !== '') {
+ out.lcmsMzPage = lcmsMzPage;
+ }
+ if (lcmsPolarity != null && lcmsPolarity !== '') {
+ out.lcmsPolarity = lcmsPolarity;
+ }
+ return Object.keys(out).length ? out : undefined;
+ };
+ const isMultiSpectra = Array.isArray(multiEntities) && multiEntities.length > 1;
+ if (isMultiSpectra) {
+ const meta = _format.default.isLCMsLayout(entity.layout) ? lcmsCurveMeta() : undefined;
+ setAllCurvesAct(multiEntities, meta);
+ return;
+ }
+ if (_format.default.isLCMsLayout(entity.layout)) {
+ const payload = Array.isArray(multiEntities) && multiEntities.length > 0 ? multiEntities : [entity];
+ setAllCurvesAct(payload, lcmsCurveMeta());
+ return;
+ }
+ if (_format.default.isCyclicVoltaLayout(entity.layout)) {
+ const payload = Array.isArray(multiEntities) && multiEntities.length > 0 ? multiEntities : [entity];
+ setAllCurvesAct(payload);
+ return;
+ }
+ setAllCurvesAct(false);
+ }
+ render() {
+ const {
+ entity,
+ cLabel,
+ xLabel,
+ yLabel,
+ forecast,
+ operations,
+ descriptions,
+ molSvg,
+ editorOnly,
+ exactMass,
+ canChangeDescription,
+ onDescriptionChanged,
+ multiEntities,
+ entityFileNames,
+ userManualLink,
+ onLcmsPageRequest
+ } = this.props;
+ const {
+ layout
+ } = entity;
+ const hasMultiEntities = Array.isArray(multiEntities) && multiEntities.length > 0;
+ const hasLcmsEntity = hasMultiEntities && multiEntities.some(multiEntity => _format.default.isLCMsLayout(multiEntity?.layout));
+ const isDetectedLcmsGroup = hasLcmsEntity && (0, _extractEntityLCMS.isLcMsGroup)(multiEntities);
+ // For multi mode, trust multiEntities over single entity to avoid mixed-layout misrouting.
+ const isLcms = hasMultiEntities ? isDetectedLcmsGroup : _format.default.isLCMsLayout(layout);
+ const target = isLcms ? null : entity.spectra && Array.isArray(entity.spectra) && entity.spectra[0] || null;
+ const xxLabel = !xLabel && xLabel === '' && target && target.xUnit ? `X (${target.xUnit})` : xLabel;
+ const yyLabel = !yLabel && yLabel === '' && target && target.yUnit ? `Y (${target.yUnit})` : yLabel;
+ const isMultiSpectra = Array.isArray(multiEntities) && multiEntities.length > 1;
+ if (isLcms) {
+ return /*#__PURE__*/(0, _jsxRuntime.jsx)(_hplc_viewer.default, {
+ entityFileNames: entityFileNames,
+ userManualLink: userManualLink,
+ molSvg: molSvg,
+ forecast: forecast,
+ operations: operations,
+ descriptions: descriptions,
+ canChangeDescription: canChangeDescription,
+ onDescriptionChanged: onDescriptionChanged,
+ editorOnly: editorOnly,
+ onLcmsPageRequest: onLcmsPageRequest
+ });
+ }
+ if (isMultiSpectra) {
+ return /*#__PURE__*/(0, _jsxRuntime.jsx)(_multi_jcamps_viewer.default, {
+ multiEntities: multiEntities,
+ entityFileNames: entityFileNames,
+ userManualLink: userManualLink,
+ molSvg: molSvg,
+ exactMass: exactMass,
+ forecast: forecast,
+ editorOnly: editorOnly,
+ operations: operations,
+ descriptions: descriptions,
+ canChangeDescription: canChangeDescription,
+ onDescriptionChanged: onDescriptionChanged
+ });
+ } else if (_format.default.isCyclicVoltaLayout(layout)) {
+ // eslint-disable-line
+ return /*#__PURE__*/(0, _jsxRuntime.jsx)(_multi_jcamps_viewer.default, {
+ multiEntities: [entity],
+ entityFileNames: entityFileNames,
+ userManualLink: userManualLink,
+ molSvg: molSvg,
+ exactMass: exactMass,
+ forecast: forecast,
+ editorOnly: editorOnly,
+ operations: operations,
+ descriptions: descriptions,
+ canChangeDescription: canChangeDescription,
+ onDescriptionChanged: onDescriptionChanged
+ });
+ }
+ return /*#__PURE__*/(0, _jsxRuntime.jsx)(_layer_prism.default, {
+ entity: entity,
+ cLabel: cLabel,
+ xLabel: xxLabel,
+ yLabel: yyLabel,
+ forecast: forecast,
+ operations: operations,
+ descriptions: descriptions,
+ molSvg: molSvg,
+ editorOnly: editorOnly,
+ exactMass: exactMass,
+ entityFileNames: entityFileNames,
+ userManualLink: userManualLink,
+ canChangeDescription: canChangeDescription,
+ onDescriptionChanged: onDescriptionChanged
+ });
+ }
+}
+const mapStateToProps = (state, props) => (
+// eslint-disable-line
+{});
+const mapDispatchToProps = dispatch => (0, _redux.bindActionCreators)({
+ resetInitCommonAct: _manager.resetInitCommon,
+ resetInitNmrAct: _manager.resetInitNmr,
+ resetInitMsAct: _manager.resetInitMs,
+ resetInitCommonWithIntergationAct: _manager.resetInitCommonWithIntergation,
+ resetDetectorAct: _manager.resetDetector,
+ resetMultiplicityAct: _manager.resetMultiplicity,
+ updateOperationAct: _submit.updateOperation,
+ updateLayoutAct: _layout.updateLayout,
+ updateMetaPeaksAct: _meta.updateMetaPeaks,
+ addOthersAct: _jcamp.addOthers,
+ setAllCurvesAct: _curve.setAllCurves,
+ updateDSCMetaDataAct: _meta.updateDSCMetaData,
+ clearHplcMsStateAct: _hplc_ms.clearHplcMsState
+}, dispatch);
+LayerInit.propTypes = {
+ entity: _propTypes.default.object.isRequired,
+ multiEntities: _propTypes.default.array,
+ // eslint-disable-line
+ entityFileNames: _propTypes.default.array,
+ // eslint-disable-line
+ others: _propTypes.default.object.isRequired,
+ cLabel: _propTypes.default.string.isRequired,
+ xLabel: _propTypes.default.string.isRequired,
+ yLabel: _propTypes.default.string.isRequired,
+ molSvg: _propTypes.default.string.isRequired,
+ editorOnly: _propTypes.default.bool.isRequired,
+ exactMass: _propTypes.default.string.isRequired,
+ forecast: _propTypes.default.object.isRequired,
+ operations: _propTypes.default.array.isRequired,
+ descriptions: _propTypes.default.array.isRequired,
+ resetInitCommonAct: _propTypes.default.func.isRequired,
+ resetInitNmrAct: _propTypes.default.func.isRequired,
+ resetInitMsAct: _propTypes.default.func.isRequired,
+ resetInitCommonWithIntergationAct: _propTypes.default.func.isRequired,
+ updateOperationAct: _propTypes.default.func.isRequired,
+ updateLayoutAct: _propTypes.default.func.isRequired,
+ updateMetaPeaksAct: _propTypes.default.func.isRequired,
+ addOthersAct: _propTypes.default.func.isRequired,
+ canChangeDescription: _propTypes.default.bool.isRequired,
+ onDescriptionChanged: _propTypes.default.func,
+ // eslint-disable-line
+ onLcmsPageRequest: _propTypes.default.func,
+ setAllCurvesAct: _propTypes.default.func.isRequired,
+ userManualLink: _propTypes.default.object,
+ // eslint-disable-line
+ resetDetectorAct: _propTypes.default.func.isRequired,
+ resetMultiplicityAct: _propTypes.default.func.isRequired,
+ updateDSCMetaDataAct: _propTypes.default.func.isRequired,
+ clearHplcMsStateAct: _propTypes.default.func.isRequired
+};
+LayerInit.defaultProps = {
+ onLcmsPageRequest: null
+};
+var _default = exports.default = (0, _reactRedux.connect)(
+// eslint-disable-line
+mapStateToProps, mapDispatchToProps)((0, _styles.withStyles)(styles)(LayerInit)); // eslint-disable-line
\ No newline at end of file
diff --git a/dist/layer_prism.js b/dist/layer_prism.js
new file mode 100644
index 00000000..745cf7e7
--- /dev/null
+++ b/dist/layer_prism.js
@@ -0,0 +1,166 @@
+"use strict";
+
+var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _react = _interopRequireDefault(require("react"));
+var _propTypes = _interopRequireDefault(require("prop-types"));
+var _reactRedux = require("react-redux");
+var _redux = require("redux");
+var _Grid = _interopRequireDefault(require("@mui/material/Grid"));
+var _styles = require("@mui/styles");
+var _index = _interopRequireDefault(require("./components/panel/index"));
+var _index2 = _interopRequireDefault(require("./components/cmd_bar/index"));
+var _layer_content = _interopRequireDefault(require("./layer_content"));
+var _list_ui = require("./constants/list_ui");
+var _extractParams = require("./helpers/extractParams");
+var _jsxRuntime = require("react/jsx-runtime");
+/* eslint-disable prefer-object-spread, default-param-last,
+react/function-component-definition, react/require-default-props
+*/
+
+const styles = () => ({});
+const getThresholdState = state => {
+ const curveIdx = state?.curve?.curveIdx;
+ const thresholdList = state?.threshold?.list;
+ if (!Array.isArray(thresholdList)) return {};
+ if (!Number.isInteger(curveIdx)) return thresholdList[0] || {};
+ return thresholdList[curveIdx] || thresholdList[0] || {};
+};
+const LayerPrism = ({
+ entity,
+ cLabel,
+ xLabel,
+ yLabel,
+ forecast,
+ operations,
+ descriptions,
+ molSvg,
+ editorOnly,
+ exactMass,
+ thresSt,
+ scanSt,
+ uiSt,
+ canChangeDescription,
+ onDescriptionChanged,
+ entityFileNames,
+ userManualLink
+}) => {
+ const {
+ topic,
+ feature,
+ hasEdit,
+ integration,
+ features
+ } = (0, _extractParams.extractParams)(entity, thresSt, scanSt);
+ if (!topic) return null;
+ const {
+ viewer
+ } = uiSt;
+ if (viewer === _list_ui.LIST_UI_VIEWER_TYPE.ANALYSIS) {
+ return /*#__PURE__*/(0, _jsxRuntime.jsxs)("div", {
+ children: [/*#__PURE__*/(0, _jsxRuntime.jsx)(_index2.default, {
+ feature: feature,
+ hasEdit: hasEdit,
+ forecast: forecast,
+ operations: operations,
+ editorOnly: editorOnly
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)("div", {
+ className: "react-spectrum-editor",
+ children: /*#__PURE__*/(0, _jsxRuntime.jsx)(_Grid.default, {
+ container: true,
+ children: /*#__PURE__*/(0, _jsxRuntime.jsx)(_Grid.default, {
+ item: true,
+ xs: 12,
+ children: /*#__PURE__*/(0, _jsxRuntime.jsx)(_layer_content.default, {
+ topic: topic,
+ feature: feature,
+ features: features || [],
+ cLabel: cLabel,
+ xLabel: xLabel,
+ yLabel: yLabel,
+ forecast: forecast,
+ operations: operations
+ })
+ })
+ })
+ })]
+ });
+ }
+ return /*#__PURE__*/(0, _jsxRuntime.jsxs)("div", {
+ children: [/*#__PURE__*/(0, _jsxRuntime.jsx)(_index2.default, {
+ feature: feature,
+ hasEdit: hasEdit,
+ forecast: forecast,
+ operations: operations,
+ editorOnly: editorOnly
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)("div", {
+ className: "react-spectrum-editor",
+ children: /*#__PURE__*/(0, _jsxRuntime.jsxs)(_Grid.default, {
+ container: true,
+ children: [/*#__PURE__*/(0, _jsxRuntime.jsx)(_Grid.default, {
+ item: true,
+ xs: 9,
+ children: /*#__PURE__*/(0, _jsxRuntime.jsx)(_layer_content.default, {
+ topic: topic,
+ feature: feature,
+ features: features || [],
+ cLabel: cLabel,
+ xLabel: xLabel,
+ yLabel: yLabel,
+ forecast: forecast,
+ operations: operations
+ })
+ }), /*#__PURE__*/(0, _jsxRuntime.jsx)(_Grid.default, {
+ item: true,
+ xs: 3,
+ align: "center",
+ children: /*#__PURE__*/(0, _jsxRuntime.jsx)(_index.default, {
+ feature: feature,
+ integration: integration,
+ editorOnly: editorOnly,
+ molSvg: molSvg,
+ exactMass: exactMass,
+ entityFileNames: entityFileNames,
+ userManualLink: userManualLink,
+ descriptions: descriptions,
+ canChangeDescription: canChangeDescription,
+ onDescriptionChanged: onDescriptionChanged
+ })
+ })]
+ })
+ })]
+ });
+};
+const mapStateToProps = (state, props) => (
+// eslint-disable-line
+{
+ scanSt: state.scan,
+ thresSt: getThresholdState(state),
+ uiSt: state.ui
+});
+const mapDispatchToProps = dispatch => (0, _redux.bindActionCreators)({}, dispatch);
+LayerPrism.propTypes = {
+ entity: _propTypes.default.object.isRequired,
+ cLabel: _propTypes.default.string.isRequired,
+ xLabel: _propTypes.default.string.isRequired,
+ yLabel: _propTypes.default.string.isRequired,
+ molSvg: _propTypes.default.string.isRequired,
+ editorOnly: _propTypes.default.bool.isRequired,
+ exactMass: _propTypes.default.string,
+ forecast: _propTypes.default.object.isRequired,
+ operations: _propTypes.default.array.isRequired,
+ descriptions: _propTypes.default.array.isRequired,
+ thresSt: _propTypes.default.object.isRequired,
+ scanSt: _propTypes.default.object.isRequired,
+ uiSt: _propTypes.default.object.isRequired,
+ canChangeDescription: _propTypes.default.bool.isRequired,
+ onDescriptionChanged: _propTypes.default.func,
+ entityFileNames: _propTypes.default.array,
+ userManualLink: _propTypes.default.object
+};
+var _default = exports.default = (0, _reactRedux.connect)(
+// eslint-disable-line
+mapStateToProps, mapDispatchToProps)((0, _styles.withStyles)(styles)(LayerPrism)); // eslint-disable-line
\ No newline at end of file
diff --git a/dist/reducers/index.js b/dist/reducers/index.js
new file mode 100644
index 00000000..6217cadb
--- /dev/null
+++ b/dist/reducers/index.js
@@ -0,0 +1,53 @@
+"use strict";
+
+var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _redux = require("redux");
+var _reducer_threshold = _interopRequireDefault(require("./reducer_threshold"));
+var _reducer_edit_peak = _interopRequireDefault(require("./reducer_edit_peak"));
+var _reducer_status = _interopRequireDefault(require("./reducer_status"));
+var _reducer_manager = _interopRequireDefault(require("./reducer_manager"));
+var _reducer_layout = _interopRequireDefault(require("./reducer_layout"));
+var _reducer_shift = _interopRequireDefault(require("./reducer_shift"));
+var _reducer_scan = _interopRequireDefault(require("./reducer_scan"));
+var _reducer_forecast = _interopRequireDefault(require("./reducer_forecast"));
+var _reducer_ui = _interopRequireDefault(require("./reducer_ui"));
+var _reducer_submit = _interopRequireDefault(require("./reducer_submit"));
+var _reducer_integration = _interopRequireDefault(require("./reducer_integration"));
+var _reducer_multiplicity = _interopRequireDefault(require("./reducer_multiplicity"));
+var _reducer_simulation = _interopRequireDefault(require("./reducer_simulation"));
+var _reducer_meta = _interopRequireDefault(require("./reducer_meta"));
+var _reducer_jcamp = _interopRequireDefault(require("./reducer_jcamp"));
+var _reducer_wavelength = _interopRequireDefault(require("./reducer_wavelength"));
+var _reducer_voltammetry = _interopRequireDefault(require("./reducer_voltammetry"));
+var _reducer_curve = _interopRequireDefault(require("./reducer_curve"));
+var _reducer_axes = _interopRequireDefault(require("./reducer_axes"));
+var _reducer_detector = _interopRequireDefault(require("./reducer_detector"));
+var _reducer_hplc_ms = _interopRequireDefault(require("./reducer_hplc_ms"));
+const rootReducer = (0, _redux.combineReducers)({
+ threshold: _reducer_threshold.default,
+ editPeak: _reducer_edit_peak.default,
+ status: _reducer_status.default,
+ manager: _reducer_manager.default,
+ layout: _reducer_layout.default,
+ shift: _reducer_shift.default,
+ scan: _reducer_scan.default,
+ forecast: _reducer_forecast.default,
+ ui: _reducer_ui.default,
+ submit: _reducer_submit.default,
+ integration: _reducer_integration.default,
+ multiplicity: _reducer_multiplicity.default,
+ simulation: _reducer_simulation.default,
+ meta: _reducer_meta.default,
+ jcamp: _reducer_jcamp.default,
+ wavelength: _reducer_wavelength.default,
+ cyclicvolta: _reducer_voltammetry.default,
+ curve: _reducer_curve.default,
+ axesUnits: _reducer_axes.default,
+ detector: _reducer_detector.default,
+ hplcMs: _reducer_hplc_ms.default
+});
+var _default = exports.default = rootReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_axes.js b/dist/reducers/reducer_axes.js
new file mode 100644
index 00000000..b9544a85
--- /dev/null
+++ b/dist/reducers/reducer_axes.js
@@ -0,0 +1,56 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+/* eslint-disable default-param-last, prefer-object-spread */
+
+const initialState = {
+ axes: [{
+ xUnit: '',
+ yUnit: ''
+ }]
+};
+const updateAxis = (state, payload, isYAxis = false) => {
+ const {
+ value,
+ curveIndex
+ } = payload;
+ const {
+ axes
+ } = state;
+ let selectedAxes = axes[curveIndex];
+ if (!selectedAxes) {
+ selectedAxes = {
+ xUnit: '',
+ yUnit: ''
+ };
+ }
+ let newAxes = null;
+ if (isYAxis) {
+ newAxes = Object.assign({}, selectedAxes, {
+ yUnit: value
+ });
+ } else {
+ newAxes = Object.assign({}, selectedAxes, {
+ xUnit: value
+ });
+ }
+ axes[curveIndex] = newAxes;
+ return Object.assign({}, state, {
+ axes
+ });
+};
+const axesReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.AXES.UPDATE_X_AXIS:
+ return updateAxis(state, action.payload);
+ case _action_type.AXES.UPDATE_Y_AXIS:
+ return updateAxis(state, action.payload, true);
+ default:
+ return state;
+ }
+};
+var _default = exports.default = axesReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_curve.js b/dist/reducers/reducer_curve.js
new file mode 100644
index 00000000..50cf529c
--- /dev/null
+++ b/dist/reducers/reducer_curve.js
@@ -0,0 +1,96 @@
+"use strict";
+
+var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+var _extractParams = require("../helpers/extractParams");
+var _extractEntityLCMS = require("../helpers/extractEntityLCMS");
+var _list_layout = require("../constants/list_layout");
+var _chem = require("../helpers/chem");
+var _format = _interopRequireDefault(require("../helpers/format"));
+/* eslint-disable prefer-object-spread, default-param-last, max-len */
+
+const initialState = {
+ listCurves: [],
+ curveIdx: 0,
+ isShowAllCurve: false
+};
+const setAllCurves = (state, action) => {
+ const {
+ payload
+ } = action;
+ if (!payload) return {
+ ...state,
+ curveIdx: 0,
+ listCurves: []
+ };
+ const isLcmsGroup = (0, _extractEntityLCMS.isLcMsGroup)(payload);
+ const entities = payload.map((entity, idx) => {
+ const lcmsInfo = (0, _extractEntityLCMS.getLcMsInfo)(entity);
+ const layout = isLcmsGroup && lcmsInfo.kind !== 'unknown' ? _list_layout.LIST_LAYOUT.LC_MS : entity.layout;
+ const extracted = (0, _extractParams.extractParams)(entity, {
+ isEdit: true
+ }, null, {
+ forceLcms: isLcmsGroup && lcmsInfo.kind !== 'unknown'
+ });
+ const {
+ topic,
+ feature,
+ hasEdit,
+ integration,
+ multiplicity,
+ features,
+ entity: entityFromExtract,
+ spectra
+ } = extracted;
+ let finalFeatures = features;
+ if (!finalFeatures || Array.isArray(finalFeatures) && finalFeatures.length === 0) {
+ finalFeatures = entityFromExtract?.features || entity.features || [];
+ }
+ const maxminPeak = (0, _chem.Convert2MaxMinPeak)(layout, feature, 0);
+ const color = _format.default.mutiEntitiesColors(idx);
+ return {
+ layout,
+ lcmsKind: lcmsInfo.kind,
+ lcmsPolarity: lcmsInfo.polarity,
+ topic,
+ feature,
+ hasEdit,
+ integration,
+ multiplicity,
+ maxminPeak,
+ color,
+ curveIdx: idx,
+ features: finalFeatures,
+ entity: entityFromExtract || entity,
+ spectra: spectra || entity.spectra
+ };
+ });
+ const maxIdx = entities.length - 1;
+ const safeCurveIdx = Math.min(state.curveIdx || 0, maxIdx);
+ return {
+ ...state,
+ curveIdx: safeCurveIdx,
+ listCurves: entities
+ };
+};
+const curveReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.CURVE.SELECT_WORKING_CURVE:
+ return Object.assign({}, state, {
+ curveIdx: action.payload
+ });
+ case _action_type.CURVE.SET_ALL_CURVES:
+ return setAllCurves(state, action);
+ case _action_type.CURVE.SET_SHOULD_SHOW_ALL_CURVES:
+ return Object.assign({}, state, {
+ isShowAllCurve: action.payload
+ });
+ default:
+ return state;
+ }
+};
+var _default = exports.default = curveReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_detector.js b/dist/reducers/reducer_detector.js
new file mode 100644
index 00000000..203cf350
--- /dev/null
+++ b/dist/reducers/reducer_detector.js
@@ -0,0 +1,50 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+/* eslint-disable no-case-declarations */
+/* eslint-disable default-param-last */
+
+const initialState = {
+ curves: [{
+ curveIdx: 0,
+ selectedDetector: ''
+ }]
+};
+const findCurveIndex = (curves, targetCurveIdx) => curves.findIndex(curve => curve.curveIdx === targetCurveIdx);
+const updateOrAppendCurve = (curves, targetCurveIdx, newCurve) => {
+ const existingCurveIndex = findCurveIndex(curves, targetCurveIdx);
+ if (existingCurveIndex !== -1) {
+ return curves.map((curve, index) => index === existingCurveIndex ? {
+ ...curve,
+ ...newCurve
+ } : curve);
+ }
+ return [...curves, newCurve];
+};
+const detectorReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.SEC.UPDATE_DETECTOR:
+ const {
+ curveIdx,
+ selectedDetector
+ } = action.payload;
+ // eslint-disable-next-line max-len
+ const updatedCurves = updateOrAppendCurve(state.curves, curveIdx, {
+ curveIdx,
+ selectedDetector
+ });
+ return {
+ ...state,
+ curves: updatedCurves
+ };
+ case _action_type.MANAGER.RESET_DETECTOR:
+ return initialState;
+ default:
+ return state;
+ }
+};
+var _default = exports.default = detectorReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_edit_peak.js b/dist/reducers/reducer_edit_peak.js
new file mode 100644
index 00000000..35d38bff
--- /dev/null
+++ b/dist/reducers/reducer_edit_peak.js
@@ -0,0 +1,234 @@
+"use strict";
+
+var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.editPeakReducer = exports.default = void 0;
+var _reduxUndo = _interopRequireDefault(require("redux-undo"));
+var _action_type = require("../constants/action_type");
+var _undo_redo_config = require("./undo_redo_config");
+var _calc = require("../helpers/calc");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const initialState = {
+ selectedIdx: 0,
+ peaks: [{
+ prevOffset: 0,
+ pos: [],
+ neg: []
+ }]
+};
+const defaultEmptyPeaks = {
+ prevOffset: 0,
+ pos: [],
+ neg: []
+};
+const addToPos = (state, action) => {
+ const {
+ peaks
+ } = state;
+ const {
+ payload
+ } = action;
+ const {
+ dataToAdd,
+ curveIdx
+ } = payload;
+ let selectedEditPeaks = peaks[curveIdx];
+ if (!selectedEditPeaks) {
+ selectedEditPeaks = defaultEmptyPeaks;
+ }
+ const oriPosState = selectedEditPeaks.pos;
+ const oriNegState = selectedEditPeaks.neg;
+ const idxN = oriNegState.findIndex(n => (0, _calc.almostEqual)(n.x, dataToAdd.x));
+ if (idxN >= 0) {
+ // rm the peak from oriNegState if it is already deleted.
+ const neg = [...oriNegState.slice(0, idxN), ...oriNegState.slice(idxN + 1)];
+ const newSelectedEditPeaks = Object.assign({}, selectedEditPeaks, {
+ neg
+ });
+ const newPeaks = [...peaks];
+ newPeaks[curveIdx] = newSelectedEditPeaks;
+ return Object.assign({}, state, {
+ peaks: newPeaks
+ });
+ }
+ const idxP = oriPosState.findIndex(p => (0, _calc.almostEqual)(p.x, dataToAdd.x));
+ if (idxP < 0) {
+ // add the peak
+ const pos = [...oriPosState, dataToAdd];
+ const newSelectedEditPeaks = Object.assign({}, selectedEditPeaks, {
+ pos
+ });
+ const newPeaks = [...peaks];
+ newPeaks[curveIdx] = newSelectedEditPeaks;
+ return Object.assign({}, state, {
+ peaks: newPeaks,
+ selectedIdx: curveIdx
+ });
+ }
+ return state;
+};
+const rmFromPos = (state, action) => {
+ const {
+ selectedIdx,
+ peaks
+ } = state;
+ const selectedEditPeaks = peaks[selectedIdx];
+ const oriPosState = selectedEditPeaks.pos;
+ const idx = oriPosState.findIndex(p => p.x === action.payload.x);
+ const pos = [...oriPosState.slice(0, idx), ...oriPosState.slice(idx + 1)];
+ const newSelectedEditPeaks = Object.assign({}, selectedEditPeaks, {
+ pos
+ });
+ const newPeaks = [...peaks];
+ newPeaks[selectedIdx] = newSelectedEditPeaks;
+ return Object.assign({}, state, {
+ peaks: newPeaks
+ });
+};
+const addToNeg = (state, action) => {
+ const {
+ peaks
+ } = state;
+ const {
+ payload
+ } = action;
+ const {
+ dataToAdd,
+ curveIdx
+ } = payload;
+ let selectedEditPeaks = peaks[curveIdx];
+ if (!selectedEditPeaks) {
+ selectedEditPeaks = defaultEmptyPeaks;
+ }
+ const oriPosState = selectedEditPeaks.pos;
+ const oriNegState = selectedEditPeaks.neg;
+ const idxP = oriPosState.findIndex(n => n.x === dataToAdd.x);
+ if (idxP >= 0) {
+ const pos = [...oriPosState.slice(0, idxP), ...oriPosState.slice(idxP + 1)];
+ const newSelectedEditPeaks = Object.assign({}, selectedEditPeaks, {
+ pos
+ });
+ const newPeaks = [...peaks];
+ newPeaks[curveIdx] = newSelectedEditPeaks;
+ return Object.assign({}, state, {
+ peaks: newPeaks
+ });
+ }
+ const idxN = oriNegState.findIndex(n => n.x === dataToAdd.x);
+ if (idxN < 0) {
+ const neg = [...oriNegState, dataToAdd];
+ const newSelectedEditPeaks = Object.assign({}, selectedEditPeaks, {
+ neg
+ });
+ const newPeaks = [...peaks];
+ newPeaks[curveIdx] = newSelectedEditPeaks;
+ return Object.assign({}, state, {
+ peaks: newPeaks,
+ selectedIdx: curveIdx
+ });
+ }
+ return state;
+};
+const rmFromNeg = (state, action) => {
+ const {
+ selectedIdx,
+ peaks
+ } = state;
+ const selectedEditPeaks = peaks[selectedIdx];
+ const oriNegState = selectedEditPeaks.neg;
+ const idx = oriNegState.findIndex(n => n.x === action.payload.x);
+ const neg = [...oriNegState.slice(0, idx), ...oriNegState.slice(idx + 1)];
+ const newSelectedEditPeaks = Object.assign({}, selectedEditPeaks, {
+ neg
+ });
+ const newPeaks = [...peaks];
+ newPeaks[selectedIdx] = newSelectedEditPeaks;
+ return Object.assign({}, state, {
+ peaks: newPeaks
+ });
+};
+const processShift = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ curveIdx
+ } = action.payload;
+ const {
+ peaks
+ } = state;
+ let selectedEditPeaks = peaks[curveIdx];
+ if (!selectedEditPeaks) {
+ selectedEditPeaks = defaultEmptyPeaks;
+ }
+ const {
+ pos,
+ neg,
+ prevOffset
+ } = payload;
+ const newSelectedEditPeaks = Object.assign({}, selectedEditPeaks, {
+ pos,
+ neg,
+ prevOffset
+ });
+ const newPeaks = [...peaks];
+ newPeaks[curveIdx] = newSelectedEditPeaks;
+ return Object.assign({}, state, {
+ peaks: newPeaks
+ });
+};
+const clearAllPeaks = (state, action) => {
+ const {
+ curveIdx,
+ dataPeaks
+ } = action.payload;
+ const {
+ peaks
+ } = state;
+ const selectedEditPeaks = peaks[curveIdx];
+ const {
+ pos
+ } = selectedEditPeaks;
+ const newSelectedEditPeaks = Object.assign({}, selectedEditPeaks, {
+ pos: [],
+ neg: [...pos, ...dataPeaks]
+ });
+ const newPeaks = [...peaks];
+ newPeaks[curveIdx] = newSelectedEditPeaks;
+ return Object.assign({}, state, {
+ peaks: newPeaks
+ });
+};
+const editPeakReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.EDITPEAK.ADD_POSITIVE:
+ return addToPos(state, action);
+ case _action_type.EDITPEAK.ADD_NEGATIVE:
+ return addToNeg(state, action);
+ case _action_type.EDITPEAK.RM_POSITIVE:
+ return rmFromPos(state, action);
+ case _action_type.EDITPEAK.RM_NEGATIVE:
+ return rmFromNeg(state, action);
+ case _action_type.EDITPEAK.SHIFT:
+ return processShift(state, action);
+ case _action_type.EDITPEAK.CLEAR_ALL:
+ return clearAllPeaks(state, action);
+ case _action_type.MANAGER.RESETALL:
+ return {
+ selectedIdx: 0,
+ peaks: [{
+ prevOffset: 0,
+ pos: [],
+ neg: []
+ }]
+ };
+ default:
+ return _undo_redo_config.undoRedoActions.indexOf(action.type) >= 0 ? Object.assign({}, state) : state;
+ }
+};
+exports.editPeakReducer = editPeakReducer;
+const undoableEditPeakReducer = (0, _reduxUndo.default)(editPeakReducer, _undo_redo_config.undoRedoConfig);
+var _default = exports.default = undoableEditPeakReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_forecast.js b/dist/reducers/reducer_forecast.js
new file mode 100644
index 00000000..7dcb6c05
--- /dev/null
+++ b/dist/reducers/reducer_forecast.js
@@ -0,0 +1,120 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const initialState = {
+ predictions: {
+ outline: {},
+ output: {
+ result: []
+ }
+ }
+};
+const updateIrResl = (stResl, plPred) => {
+ const {
+ sma,
+ identity,
+ value
+ } = plPred;
+ const {
+ svgs
+ } = stResl;
+ const prevFgs = stResl.fgs;
+ const nextVal = {
+ [`status${identity}`]: value
+ };
+ const nextFgs = prevFgs.map(fg => {
+ if (fg.sma === sma) {
+ return Object.assign({}, fg, nextVal);
+ }
+ return fg;
+ });
+ const nextResult = {
+ type: 'ir',
+ fgs: nextFgs,
+ svgs
+ };
+ return nextResult;
+};
+const updateIrStatus = (state, action) => {
+ const {
+ predictions
+ } = action.payload;
+ const {
+ outline,
+ output
+ } = state.predictions;
+ const stResl = output.result[0];
+ const nextResl = updateIrResl(stResl, predictions);
+ return Object.assign({}, state, {
+ predictions: {
+ outline,
+ output: {
+ result: [nextResl]
+ }
+ }
+ });
+};
+const updateNmrResl = (stResl, plPred) => {
+ const {
+ idx,
+ atom,
+ identity,
+ value
+ } = plPred;
+ const preResult = stResl;
+ const nextShifts = preResult.shifts.map((s, index) => {
+ if (s.atom === atom && index === idx) {
+ return Object.assign({}, s, {
+ [`status${identity}`]: value
+ });
+ }
+ return s;
+ });
+ const nextResult = Object.assign({}, preResult, {
+ shifts: nextShifts
+ });
+ return nextResult;
+};
+const updateNmrStatus = (state, action) => {
+ const {
+ predictions
+ } = action.payload;
+ const {
+ outline,
+ output
+ } = state.predictions;
+ const stResl = output.result[0];
+ const nextResl = updateNmrResl(stResl, predictions);
+ const newSt = Object.assign({}, state, {
+ predictions: {
+ outline,
+ output: {
+ result: [nextResl]
+ }
+ }
+ });
+ return newSt;
+};
+const forecastReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.FORECAST.INIT_STATUS:
+ if (!action.payload) return state;
+ return Object.assign({}, action.payload);
+ case _action_type.FORECAST.SET_IR_STATUS:
+ return updateIrStatus(state, action);
+ case _action_type.FORECAST.SET_NMR_STATUS:
+ return updateNmrStatus(state, action);
+ case _action_type.FORECAST.CLEAR_STATUS:
+ case _action_type.MANAGER.RESETALL:
+ return initialState;
+ default:
+ return state;
+ }
+};
+var _default = exports.default = forecastReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_hplc_ms/hydrate.js b/dist/reducers/reducer_hplc_ms/hydrate.js
new file mode 100644
index 00000000..6730dc7c
--- /dev/null
+++ b/dist/reducers/reducer_hplc_ms/hydrate.js
@@ -0,0 +1,307 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.updateLcmsData = void 0;
+var _extractEntityLCMS = require("../../helpers/extractEntityLCMS");
+var _utils = require("./utils");
+var _persistence = require("./persistence");
+var _uvvis = require("./uvvis");
+/* eslint-disable prefer-object-spread, import/prefer-default-export */
+
+const updateLcmsData = (state, action) => {
+ const {
+ payload,
+ meta: actionMeta
+ } = action;
+ if (!payload || payload.length === 0) return state;
+ const meta = actionMeta && typeof actionMeta === 'object' ? actionMeta : {};
+ const normalizeFeatures = curve => {
+ if (Array.isArray(curve?.features)) return curve.features;
+ if (Array.isArray(curve?.spectra)) return curve.spectra;
+ if (curve?.feature) return [curve.feature];
+ if (curve?.entity?.features) {
+ if (Array.isArray(curve.entity.features)) return curve.entity.features;
+ if (typeof curve.entity.features === 'object') {
+ return Object.values(curve.entity.features).filter(f => f?.data?.[0]);
+ }
+ }
+ if (curve?.features && typeof curve.features === 'object') {
+ return Object.values(curve.features).filter(f => f?.data?.[0]);
+ }
+ return [];
+ };
+ const getFeaturePageValue = feature => {
+ const candidates = [feature?.pageValue, feature?.page, feature?.pageSymbol];
+ for (let i = 0; i < candidates.length; i += 1) {
+ const raw = candidates[i];
+ if (raw != null) {
+ if (typeof raw === 'number' && Number.isFinite(raw)) {
+ return raw;
+ }
+ const text = String(raw).split('\n')[0].trim();
+ const match = text.match(/[-+]?\d*\.?\d+(?:[eE][-+]?\d+)?/);
+ if (match) {
+ const value = Number(match[0]);
+ if (Number.isFinite(value)) {
+ return value;
+ }
+ }
+ }
+ }
+ return null;
+ };
+ let ticPosData = {
+ x: [],
+ y: []
+ };
+ let ticNegData = {
+ x: [],
+ y: []
+ };
+ let ticNeutralData = {
+ x: [],
+ y: []
+ };
+ let uvvisCurve = null;
+ const mzPosFeatures = [];
+ const mzNegFeatures = [];
+ const mzNeutralFeatures = [];
+ payload.forEach(curve => {
+ const {
+ kind,
+ polarity
+ } = (0, _extractEntityLCMS.getLcMsInfo)(curve);
+ const featuresArr = normalizeFeatures(curve);
+ if (kind === 'tic') {
+ const [feature] = featuresArr;
+ const featureData = feature?.data?.[0];
+ if (!featureData || !featureData.x || featureData.x.length === 0) {
+ return;
+ }
+ if (polarity === 'negative') {
+ ticNegData = featureData;
+ } else if (polarity === 'positive') {
+ ticPosData = featureData;
+ } else {
+ ticNeutralData = featureData;
+ }
+ } else if (kind === 'uvvis') {
+ uvvisCurve = {
+ ...curve,
+ features: featuresArr
+ };
+ } else if (kind === 'mz') {
+ if (featuresArr.length === 0) return;
+ if (polarity === 'negative') {
+ mzNegFeatures.push(...featuresArr);
+ } else if (polarity === 'positive') {
+ mzPosFeatures.push(...featuresArr);
+ } else {
+ mzNeutralFeatures.push(...featuresArr);
+ }
+ }
+ });
+ if (!uvvisCurve || !uvvisCurve.features) return state;
+ const {
+ features
+ } = uvvisCurve;
+ const getPageValue = fe => {
+ let raw = fe.pageSymbol || fe.page || fe.pageValue;
+ if (typeof raw === 'string') {
+ raw = raw.split('\n')[0].trim();
+ const match = raw.match(/[=:]\s*([0-9.+-]+)/);
+ if (match) {
+ const [, value] = match;
+ raw = value;
+ } else {
+ raw = raw.replace(/[^0-9.+-]/g, '');
+ }
+ }
+ const value = parseFloat(raw);
+ return Number.isFinite(value) ? value : 0;
+ };
+ const filteredFeatures = features.filter(fe => fe.data && fe.data[0] && fe.data[0].x && fe.data[0].x.length > 0 && fe.data[0].y && fe.data[0].y.length > 0);
+ const listWaveLength = filteredFeatures.map(fe => getPageValue(fe));
+ const prevUvvis = state.uvvis || {};
+ const nextDatasetKey = meta.idDt ?? meta.datasetId ?? state.lcmsDatasetKey ?? null;
+ const sameDatasetScope = nextDatasetKey === state.lcmsDatasetKey || nextDatasetKey == null && state.lcmsDatasetKey == null;
+ const prevSpectraById = (() => {
+ const map = new Map();
+ if (!sameDatasetScope) return map;
+ const prevList = prevUvvis.spectraList || [];
+ const prevWls = prevUvvis.listWaveLength || [];
+ for (let i = 0; i < prevList.length; i += 1) {
+ const sp = prevList[i];
+ if (!sp) continue; // eslint-disable-line no-continue
+ const wl = prevWls[i];
+ const id = (0, _utils.normalizeSpectrumId)(wl ?? sp.pageValue);
+ map.set(id, sp);
+ }
+ return map;
+ })();
+ const spectraList = filteredFeatures.map(fe => {
+ const pageValue = getPageValue(fe);
+ const id = (0, _utils.normalizeSpectrumId)(pageValue);
+ const fromServer = {
+ data: fe.data[0],
+ integrations: fe.integrations || [],
+ peaks: fe.peaks || [],
+ pageValue
+ };
+ const prevSp = prevSpectraById.get(id);
+ if (!prevSp) {
+ return fromServer;
+ }
+ return {
+ ...fromServer,
+ data: fe.data[0],
+ integrations: JSON.parse(JSON.stringify(prevSp.integrations || [])),
+ peaks: (prevSp.peaks || []).map(p => ({
+ ...p
+ }))
+ };
+ });
+ const normalizedNew = listWaveLength.map(w => (0, _utils.normalizeSpectrumId)(w));
+ const metaWlHint = (0, _utils.readFiniteNumber)(meta.lcmsUvvisWavelength ?? meta.lcms_uvvis_wavelength);
+ const curveWlHint = (() => {
+ const c = uvvisCurve;
+ const v = (0, _utils.readFiniteNumber)(c?.lcms_uvvis_wavelength ?? c?.lcmsUvvisWavelength) ?? (0, _utils.readFiniteNumber)(c?.entity?.lcms_uvvis_wavelength ?? c?.entity?.lcmsUvvisWavelength);
+ return v;
+ })();
+ let wavelengthIdx = 0;
+ let resolvedFromPrev = false;
+ if (prevUvvis.selectedWaveLength != null) {
+ const idx = normalizedNew.indexOf((0, _utils.normalizeSpectrumId)(prevUvvis.selectedWaveLength));
+ if (idx >= 0) {
+ wavelengthIdx = idx;
+ resolvedFromPrev = true;
+ }
+ }
+ if (!resolvedFromPrev) {
+ const persistedWl = (0, _persistence.readPersistedLcmsUvvisWavelength)(nextDatasetKey);
+ const persistedLastWl = (0, _persistence.readPersistedLastLcmsUvvisWavelength)();
+ const hinted = metaWlHint ?? curveWlHint ?? persistedWl ?? persistedLastWl ?? null;
+ if (hinted != null) {
+ const idx = normalizedNew.indexOf((0, _utils.normalizeSpectrumId)(hinted));
+ if (idx >= 0) {
+ wavelengthIdx = idx;
+ }
+ }
+ }
+ const selectedWaveLength = listWaveLength[wavelengthIdx];
+ const currentSpectrum = spectraList[wavelengthIdx];
+ (0, _persistence.persistLcmsUvvisWavelength)(nextDatasetKey, selectedWaveLength);
+ const newUvvis = {
+ ...state.uvvis,
+ listWaveLength,
+ selectedWaveLength,
+ wavelengthIdx,
+ spectraList,
+ currentSpectrum
+ };
+ const toMsPayload = fts => {
+ const peaks = [];
+ const pageValues = [];
+ fts.forEach(feature => {
+ const data = feature?.data?.[0] || {};
+ const xValues = Array.isArray(data.x) ? data.x : [];
+ const yValues = Array.isArray(data.y) ? data.y : [];
+ const length = Math.min(xValues.length, yValues.length);
+ peaks.push(xValues.slice(0, length).map((x, i) => ({
+ x,
+ y: yValues[i] || 0
+ })));
+ pageValues.push(getFeaturePageValue(feature));
+ });
+ return {
+ peaks,
+ pageValues
+ };
+ };
+ const available = {
+ positive: ticPosData?.x?.length > 0,
+ negative: ticNegData?.x?.length > 0,
+ neutral: ticNeutralData?.x?.length > 0
+ };
+ const preferredOrder = ['positive', 'negative', 'neutral'];
+ const fallbackPolarity = preferredOrder.find(pol => available[pol]) || 'positive';
+ const readMetaPolarity = () => (0, _utils.normalizeHintPolarity)(meta.lcmsPolarity ?? meta.lcms_polarity ?? meta.ticPolarity);
+ const metaPol = readMetaPolarity();
+ const persistedTicHints = (0, _persistence.readPersistedLcmsTicHints)(nextDatasetKey);
+ const selectedPolarity = (0, _utils.pickFirstAvailablePolarity)(available, [metaPol, (0, _utils.normalizeHintPolarity)(persistedTicHints?.polarity), state.tic?.polarity]) || fallbackPolarity;
+ const ticXsFor = pol => {
+ if (pol === 'negative') return ticNegData?.x;
+ if (pol === 'neutral') return ticNeutralData?.x;
+ return ticPosData?.x;
+ };
+ const nextRtXs = ticXsFor(selectedPolarity) || [];
+ const rtHintFromMzCurve = pol => {
+ const c = payload.find(curve => {
+ const inf = (0, _extractEntityLCMS.getLcMsInfo)(curve);
+ return inf.kind === 'mz' && inf.polarity === pol;
+ });
+ if (!c) return null;
+ return (0, _utils.readFiniteNumber)(c.lcms_mz_page ?? c.lcmsMzPage ?? c.entity?.lcms_mz_page ?? c.entity?.lcmsMzPage);
+ };
+ const rtFromMzFeature = pol => {
+ const findIn = list => {
+ if (!Array.isArray(list)) return null;
+ for (let i = 0; i < list.length; i += 1) {
+ const v = getFeaturePageValue(list[i]);
+ if (Number.isFinite(v)) return v;
+ }
+ return null;
+ };
+ if (pol === 'negative') return findIn(mzNegFeatures);
+ if (pol === 'neutral') return findIn(mzNeutralFeatures);
+ return findIn(mzPosFeatures);
+ };
+ const metaRt = (0, _utils.readFiniteNumber)(meta.lcms_mz_page ?? meta.lcmsMzPage);
+ const curveRt = rtHintFromMzCurve(selectedPolarity);
+ const uvvisRtHint = (0, _utils.readFiniteNumber)(uvvisCurve?.lcms_mz_page ?? uvvisCurve?.lcmsMzPage ?? uvvisCurve?.entity?.lcms_mz_page ?? uvvisCurve?.entity?.lcmsMzPage);
+ const mzFeatureRt = rtFromMzFeature(selectedPolarity) ?? rtFromMzFeature('positive') ?? rtFromMzFeature('negative') ?? rtFromMzFeature('neutral');
+ const fromHints = (0, _utils.pickFirstRtOnAxis)([metaRt, uvvisRtHint, curveRt], nextRtXs) ?? nextRtXs[0] ?? null;
+ const persistedMzPage = (0, _utils.readFiniteNumber)(persistedTicHints?.mzPage);
+ const prevPageFromState = sameDatasetScope ? (0, _utils.readFiniteNumber)(state.tic?.currentPageValue) : null;
+ let nextCurrentPageValue = fromHints;
+ const snappedState = (0, _utils.snapRtToAxis)(prevPageFromState, nextRtXs);
+ const snappedPersisted = (0, _utils.snapRtToAxis)(persistedMzPage, nextRtXs);
+ if (snappedState != null) {
+ nextCurrentPageValue = snappedState;
+ } else if (snappedPersisted != null) {
+ nextCurrentPageValue = snappedPersisted;
+ }
+ if (Number.isFinite(mzFeatureRt)) {
+ nextCurrentPageValue = mzFeatureRt;
+ }
+ const sameDataset = nextDatasetKey != null && state.lcmsDatasetKey != null && nextDatasetKey === state.lcmsDatasetKey;
+ return {
+ ...state,
+ lcmsDatasetKey: nextDatasetKey,
+ uvvis: newUvvis,
+ uvvisEditHistory: sameDataset ? state.uvvisEditHistory || (0, _uvvis.emptyUvvisHistory)() : (0, _uvvis.emptyUvvisHistory)(),
+ ms: {
+ positive: toMsPayload(mzPosFeatures),
+ negative: toMsPayload(mzNegFeatures),
+ neutral: toMsPayload(mzNeutralFeatures)
+ },
+ tic: {
+ ...state.tic,
+ currentPageValue: nextCurrentPageValue,
+ polarity: selectedPolarity,
+ available,
+ positive: {
+ data: ticPosData
+ },
+ negative: {
+ data: ticNegData
+ },
+ neutral: {
+ data: ticNeutralData
+ }
+ }
+ };
+};
+exports.updateLcmsData = updateLcmsData;
\ No newline at end of file
diff --git a/dist/reducers/reducer_hplc_ms/index.js b/dist/reducers/reducer_hplc_ms/index.js
new file mode 100644
index 00000000..7ec2a955
--- /dev/null
+++ b/dist/reducers/reducer_hplc_ms/index.js
@@ -0,0 +1,122 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.initialState = exports.default = void 0;
+var _action_type = require("../../constants/action_type");
+var _utils = require("./utils");
+var _hydrate = require("./hydrate");
+var _uvvis = require("./uvvis");
+var _tic = require("./tic");
+/* eslint-disable default-param-last */
+
+const initialState = exports.initialState = {
+ uvvis: {
+ listWaveLength: null,
+ selectedWaveLength: null,
+ wavelengthIdx: 0,
+ spectraList: [],
+ currentSpectrum: null
+ },
+ ms: {
+ positive: {
+ peaks: [],
+ pageValues: []
+ },
+ negative: {
+ peaks: [],
+ pageValues: []
+ },
+ neutral: {
+ peaks: [],
+ pageValues: []
+ }
+ },
+ uvvisEditHistory: {
+ past: [],
+ future: []
+ },
+ tic: {
+ currentPageValue: null,
+ polarity: 'positive',
+ available: {
+ positive: false,
+ negative: false,
+ neutral: false
+ },
+ positive: {
+ data: {
+ x: [],
+ y: []
+ }
+ },
+ negative: {
+ data: {
+ x: [],
+ y: []
+ }
+ },
+ neutral: {
+ data: {
+ x: [],
+ y: []
+ }
+ }
+ },
+ threshold: {
+ isEdit: false,
+ value: 5,
+ originalValue: 5
+ },
+ lcmsIntegrationsExport: 'percent',
+ lcmsDatasetKey: null,
+ layout: 'LC/MS'
+};
+const clearState = state => ({
+ ...initialState,
+ lcmsIntegrationsExport: state?.lcmsIntegrationsExport ?? initialState.lcmsIntegrationsExport
+});
+const hplcMsReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.HPLC_MS.SET_LCMS_INTEGRATIONS_EXPORT:
+ {
+ const next = (0, _utils.normalizeLcmsIntegrationsExport)(action.payload?.lcmsIntegrationsExport);
+ return {
+ ...state,
+ lcmsIntegrationsExport: next
+ };
+ }
+ case _action_type.CURVE.SET_ALL_CURVES:
+ return (0, _hydrate.updateLcmsData)(state, action);
+ case _action_type.HPLC_MS.UPDATE_UVVIS_WAVE_LENGTH:
+ return (0, _uvvis.updateWavelength)(state, action);
+ case _action_type.HPLC_MS.SELECT_TIC_CURVE:
+ return (0, _tic.updateTic)(state, action);
+ case _action_type.HPLC_MS.UPDATE_CURRENT_PAGE_VALUE:
+ return (0, _tic.updateCurrentPageValue)(state, action);
+ case _action_type.HPLC_MS.UVVIS_UNDO:
+ return (0, _uvvis.uvvisUndo)(state);
+ case _action_type.HPLC_MS.UVVIS_REDO:
+ return (0, _uvvis.uvvisRedo)(state);
+ case _action_type.HPLC_MS.UPDATE_HPLCMS_INTEGRATIONS:
+ return (0, _uvvis.updateHplcMsIntegrations)(state, action);
+ case _action_type.HPLC_MS.UPDATE_HPLCMS_PEAKS:
+ return (0, _uvvis.updateHplcMsPeaks)(state, action);
+ case _action_type.HPLC_MS.REMOVE_HPLCMS_PEAK:
+ return (0, _uvvis.removeHplcMsPeak)(state, action);
+ case _action_type.HPLC_MS.CLEAR_INTEGRATION_ALL_HPLCMS:
+ return (0, _uvvis.clearIntegrationAllHplcMs)(state, action);
+ case _action_type.THRESHOLD.UPDATE_VALUE:
+ return (0, _tic.updateThresholdValue)(state, action);
+ case _action_type.THRESHOLD.RESET_VALUE:
+ return (0, _tic.resetThresholdValue)(state);
+ case _action_type.HPLC_MS.CLEAR_ALL_PEAKS_HPLCMS:
+ return (0, _uvvis.clearAllPeaksHplcMs)(state, action);
+ case _action_type.HPLC_MS.CLEAR_STATE:
+ return clearState(state);
+ default:
+ return state;
+ }
+};
+var _default = exports.default = hplcMsReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_hplc_ms/persistence.js b/dist/reducers/reducer_hplc_ms/persistence.js
new file mode 100644
index 00000000..4aa23bce
--- /dev/null
+++ b/dist/reducers/reducer_hplc_ms/persistence.js
@@ -0,0 +1,74 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.readPersistedLcmsUvvisWavelength = exports.readPersistedLcmsTicHints = exports.readPersistedLastLcmsUvvisWavelength = exports.persistLcmsUvvisWavelength = exports.persistLcmsTicHints = void 0;
+var _utils = require("./utils");
+const LC_WL_STORAGE_PREFIX = 'rsEditor.lcmsUvvisWl:';
+const LC_WL_GLOBAL_STORAGE_KEY = 'rsEditor.lcmsUvvisWl:last';
+const persistLcmsUvvisWavelength = (datasetKey, wavelength) => {
+ if (wavelength == null) return;
+ try {
+ const normalized = String((0, _utils.normalizeSpectrumId)(wavelength));
+ sessionStorage.setItem(LC_WL_GLOBAL_STORAGE_KEY, normalized);
+ if (datasetKey != null) {
+ sessionStorage.setItem(`${LC_WL_STORAGE_PREFIX}${datasetKey}`, normalized);
+ }
+ } catch (_e) {
+ /* sessionStorage may be unavailable */
+ }
+};
+exports.persistLcmsUvvisWavelength = persistLcmsUvvisWavelength;
+const readPersistedLcmsUvvisWavelength = datasetKey => {
+ if (datasetKey == null) return null;
+ try {
+ const raw = sessionStorage.getItem(`${LC_WL_STORAGE_PREFIX}${datasetKey}`);
+ if (raw == null || raw === '') return null;
+ const n = Number(raw);
+ return Number.isFinite(n) ? n : raw;
+ } catch (e) {
+ return null;
+ }
+};
+exports.readPersistedLcmsUvvisWavelength = readPersistedLcmsUvvisWavelength;
+const readPersistedLastLcmsUvvisWavelength = () => {
+ try {
+ const raw = sessionStorage.getItem(LC_WL_GLOBAL_STORAGE_KEY);
+ if (raw == null || raw === '') return null;
+ const n = Number(raw);
+ return Number.isFinite(n) ? n : raw;
+ } catch (e) {
+ return null;
+ }
+};
+exports.readPersistedLastLcmsUvvisWavelength = readPersistedLastLcmsUvvisWavelength;
+const LC_TIC_STORAGE_PREFIX = 'rsEditor.lcmsTic:';
+const persistLcmsTicHints = (datasetKey, partial) => {
+ if (datasetKey == null) return;
+ try {
+ const key = `${LC_TIC_STORAGE_PREFIX}${datasetKey}`;
+ let cur = {};
+ const raw = sessionStorage.getItem(key);
+ if (raw) {
+ cur = JSON.parse(raw) || {};
+ }
+ sessionStorage.setItem(key, JSON.stringify({
+ ...cur,
+ ...partial
+ }));
+ } catch (_e) {
+ /* sessionStorage may be unavailable */
+ }
+};
+exports.persistLcmsTicHints = persistLcmsTicHints;
+const readPersistedLcmsTicHints = datasetKey => {
+ if (datasetKey == null) return {};
+ try {
+ const raw = sessionStorage.getItem(`${LC_TIC_STORAGE_PREFIX}${datasetKey}`);
+ return raw ? JSON.parse(raw) : {};
+ } catch (e) {
+ return {};
+ }
+};
+exports.readPersistedLcmsTicHints = readPersistedLcmsTicHints;
\ No newline at end of file
diff --git a/dist/reducers/reducer_hplc_ms/tic.js b/dist/reducers/reducer_hplc_ms/tic.js
new file mode 100644
index 00000000..e441fe94
--- /dev/null
+++ b/dist/reducers/reducer_hplc_ms/tic.js
@@ -0,0 +1,70 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.updateTic = exports.updateThresholdValue = exports.updateCurrentPageValue = exports.resetThresholdValue = void 0;
+var _persistence = require("./persistence");
+/* eslint-disable prefer-object-spread */
+
+const updateTic = (state, action) => {
+ const {
+ polarity
+ } = action.payload;
+ (0, _persistence.persistLcmsTicHints)(state.lcmsDatasetKey, {
+ polarity
+ });
+ return {
+ ...state,
+ tic: {
+ ...state.tic,
+ polarity
+ }
+ };
+};
+exports.updateTic = updateTic;
+const updateCurrentPageValue = (state, action) => {
+ const {
+ currentPageValue
+ } = action.payload || {};
+ (0, _persistence.persistLcmsTicHints)(state.lcmsDatasetKey, {
+ mzPage: currentPageValue
+ });
+ return {
+ ...state,
+ tic: {
+ ...state.tic,
+ currentPageValue
+ }
+ };
+};
+exports.updateCurrentPageValue = updateCurrentPageValue;
+const updateThresholdValue = (state, action) => {
+ const {
+ payload
+ } = action;
+ if (payload) {
+ const {
+ value
+ } = payload;
+ return {
+ ...state,
+ threshold: {
+ isEdit: true,
+ value,
+ originalValue: state.threshold.originalValue ?? value
+ }
+ };
+ }
+ return state;
+};
+exports.updateThresholdValue = updateThresholdValue;
+const resetThresholdValue = state => ({
+ ...state,
+ threshold: {
+ isEdit: true,
+ value: state.threshold.originalValue,
+ originalValue: state.threshold.originalValue
+ }
+});
+exports.resetThresholdValue = resetThresholdValue;
\ No newline at end of file
diff --git a/dist/reducers/reducer_hplc_ms/utils.js b/dist/reducers/reducer_hplc_ms/utils.js
new file mode 100644
index 00000000..eacc12c7
--- /dev/null
+++ b/dist/reducers/reducer_hplc_ms/utils.js
@@ -0,0 +1,70 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.snapRtToAxis = exports.readFiniteNumber = exports.pickFirstRtOnAxis = exports.pickFirstAvailablePolarity = exports.normalizeSpectrumId = exports.normalizeLcmsIntegrationsExport = exports.normalizeHintPolarity = void 0;
+const normalizeSpectrumId = value => {
+ if (value == null) return null;
+ const numericValue = Number(value);
+ if (Number.isFinite(numericValue)) return numericValue;
+ return String(value);
+};
+exports.normalizeSpectrumId = normalizeSpectrumId;
+const readFiniteNumber = v => {
+ if (v == null || v === '') return null;
+ const n = Number(v);
+ return Number.isFinite(n) ? n : null;
+};
+exports.readFiniteNumber = readFiniteNumber;
+const normalizeHintPolarity = v => {
+ if (v == null || v === '') return null;
+ if (v === 0 || v === '0') return 'positive';
+ if (v === 1 || v === '1') return 'negative';
+ if (v === 2 || v === '2') return 'neutral';
+ const s = String(v).toLowerCase();
+ if (s === 'positive' || s === 'pos') return 'positive';
+ if (s === 'negative' || s === 'neg') return 'negative';
+ if (s === 'neutral' || s === 'neu') return 'neutral';
+ return null;
+};
+exports.normalizeHintPolarity = normalizeHintPolarity;
+const pickFirstAvailablePolarity = (available, candidates) => {
+ for (let i = 0; i < candidates.length; i += 1) {
+ const p = candidates[i];
+ if (p && available[p]) return p;
+ }
+ return null;
+};
+exports.pickFirstAvailablePolarity = pickFirstAvailablePolarity;
+const pickFirstRtOnAxis = (candidates, xs) => {
+ if (!Array.isArray(xs) || xs.length === 0) return null;
+ for (let i = 0; i < candidates.length; i += 1) {
+ const r = candidates[i];
+ if (Number.isFinite(r) && xs.some(x => Math.abs(x - r) < 1e-5)) {
+ return r;
+ }
+ }
+ return null;
+};
+
+/** Align an RT (e.g. user click) onto the TIC axis after a data refresh. */
+exports.pickFirstRtOnAxis = pickFirstRtOnAxis;
+const snapRtToAxis = (rt, xs) => {
+ if (!Number.isFinite(rt) || !Array.isArray(xs) || xs.length === 0) return null;
+ const exact = xs.find(x => Math.abs(x - rt) < 1e-5);
+ if (exact !== undefined) return exact;
+ let best = xs[0];
+ let bestD = Math.abs(xs[0] - rt);
+ for (let i = 1; i < xs.length; i += 1) {
+ const d = Math.abs(xs[i] - rt);
+ if (d < bestD) {
+ bestD = d;
+ best = xs[i];
+ }
+ }
+ return best;
+};
+exports.snapRtToAxis = snapRtToAxis;
+const normalizeLcmsIntegrationsExport = value => ['percent', 'area', 'both'].includes(value) ? value : 'percent';
+exports.normalizeLcmsIntegrationsExport = normalizeLcmsIntegrationsExport;
\ No newline at end of file
diff --git a/dist/reducers/reducer_hplc_ms/uvvis.js b/dist/reducers/reducer_hplc_ms/uvvis.js
new file mode 100644
index 00000000..88e290a9
--- /dev/null
+++ b/dist/reducers/reducer_hplc_ms/uvvis.js
@@ -0,0 +1,377 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.uvvisUndo = exports.uvvisRedo = exports.updateWavelength = exports.updateHplcMsPeaks = exports.updateHplcMsIntegrations = exports.removeHplcMsPeak = exports.recordUvvisEditBefore = exports.emptyUvvisHistory = exports.clearIntegrationAllHplcMs = exports.clearAllPeaksHplcMs = void 0;
+var _integration = require("../../helpers/integration");
+var _utils = require("./utils");
+var _persistence = require("./persistence");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const MAX_UVVIS_UNDO = 50;
+const emptyUvvisHistory = () => ({
+ past: [],
+ future: []
+});
+exports.emptyUvvisHistory = emptyUvvisHistory;
+const captureUvvisEditSnapshot = state => {
+ const {
+ uvvis
+ } = state;
+ const {
+ spectraList = [],
+ selectedWaveLength,
+ wavelengthIdx
+ } = uvvis;
+ return {
+ selectedWaveLength,
+ wavelengthIdx,
+ spectraList: spectraList.map(sp => ({
+ peaks: (sp.peaks || []).map(p => ({
+ ...p
+ })),
+ integrations: JSON.parse(JSON.stringify(sp.integrations || []))
+ }))
+ };
+};
+const restoreUvvisEditSnapshot = (state, snap) => {
+ const {
+ uvvis
+ } = state;
+ const newSpectraList = uvvis.spectraList.map((sp, i) => {
+ const p = snap.spectraList[i];
+ if (!p) return sp;
+ return {
+ ...sp,
+ peaks: (p.peaks || []).map(x => ({
+ ...x
+ })),
+ integrations: JSON.parse(JSON.stringify(p.integrations || []))
+ };
+ });
+ const wlIdx = Number.isInteger(snap.wavelengthIdx) ? snap.wavelengthIdx : 0;
+ const safeIdx = wlIdx >= 0 && wlIdx < newSpectraList.length ? wlIdx : 0;
+ const currentSpectrum = newSpectraList[safeIdx] || null;
+ return {
+ ...state,
+ uvvis: {
+ ...uvvis,
+ selectedWaveLength: snap.selectedWaveLength,
+ wavelengthIdx: safeIdx,
+ spectraList: newSpectraList,
+ currentSpectrum
+ }
+ };
+};
+const recordUvvisEditBefore = state => {
+ const hist = state.uvvisEditHistory || emptyUvvisHistory();
+ const snap = captureUvvisEditSnapshot(state);
+ const past = [...hist.past, snap].slice(-MAX_UVVIS_UNDO);
+ return {
+ ...state,
+ uvvisEditHistory: {
+ past,
+ future: []
+ }
+ };
+};
+exports.recordUvvisEditBefore = recordUvvisEditBefore;
+const uvvisUndo = state => {
+ const hist = state.uvvisEditHistory || emptyUvvisHistory();
+ if (!hist.past.length) return state;
+ const past = [...hist.past];
+ const prior = past.pop();
+ const currentSnap = captureUvvisEditSnapshot(state);
+ const future = [currentSnap, ...hist.future];
+ const restored = restoreUvvisEditSnapshot(state, prior);
+ return {
+ ...restored,
+ uvvisEditHistory: {
+ past,
+ future
+ }
+ };
+};
+exports.uvvisUndo = uvvisUndo;
+const uvvisRedo = state => {
+ const hist = state.uvvisEditHistory || emptyUvvisHistory();
+ if (!hist.future.length) return state;
+ const [next, ...restFuture] = hist.future;
+ const past = [...hist.past, captureUvvisEditSnapshot(state)].slice(-MAX_UVVIS_UNDO);
+ const restored = restoreUvvisEditSnapshot(state, next);
+ return {
+ ...restored,
+ uvvisEditHistory: {
+ past,
+ future: restFuture
+ }
+ };
+};
+exports.uvvisRedo = uvvisRedo;
+const updateHplcMsPeaks = (state, action) => {
+ const {
+ spectrumId,
+ peaks
+ } = action.payload || {};
+ const {
+ uvvis
+ } = state;
+ const {
+ spectraList = [],
+ listWaveLength = []
+ } = uvvis;
+ const normalizedSpectrumId = (0, _utils.normalizeSpectrumId)(spectrumId);
+ const spectrumIndex = listWaveLength.map(waveLength => (0, _utils.normalizeSpectrumId)(waveLength)).indexOf(normalizedSpectrumId);
+ if (spectrumIndex === -1) return state;
+ const st = action.meta?.skipUvvisHistory ? state : recordUvvisEditBefore(state);
+ const newSpectraList = [...spectraList];
+ const updatedSpectrum = {
+ ...newSpectraList[spectrumIndex],
+ peaks
+ };
+ newSpectraList[spectrumIndex] = updatedSpectrum;
+ const newCurrentSpectrum = (0, _utils.normalizeSpectrumId)(uvvis.selectedWaveLength) === normalizedSpectrumId ? updatedSpectrum : uvvis.currentSpectrum;
+ return {
+ ...st,
+ uvvis: {
+ ...uvvis,
+ spectraList: newSpectraList,
+ currentSpectrum: newCurrentSpectrum
+ }
+ };
+};
+exports.updateHplcMsPeaks = updateHplcMsPeaks;
+const updateWavelength = (state, action) => {
+ const {
+ payload
+ } = action;
+ if (payload?.target) {
+ const {
+ value
+ } = payload.target;
+ const {
+ uvvis
+ } = state;
+ const {
+ listWaveLength = [],
+ spectraList = []
+ } = uvvis;
+ const normalizedValue = (0, _utils.normalizeSpectrumId)(value);
+ const normalizedWaveLengths = listWaveLength.map(waveLength => (0, _utils.normalizeSpectrumId)(waveLength));
+ const wavelengthIdx = normalizedWaveLengths.indexOf(normalizedValue);
+ const currentSpectrum = spectraList.find((spectrum, index) => normalizedWaveLengths[index] === normalizedValue);
+ const next = {
+ ...state,
+ uvvis: {
+ ...uvvis,
+ selectedWaveLength: normalizedValue,
+ wavelengthIdx,
+ spectraList,
+ currentSpectrum
+ }
+ };
+ (0, _persistence.persistLcmsUvvisWavelength)(state.lcmsDatasetKey, normalizedValue);
+ return next;
+ }
+ return state;
+};
+exports.updateWavelength = updateWavelength;
+const updateHplcMsIntegrations = (state, action) => {
+ const {
+ spectrumId,
+ integration,
+ remove,
+ shift = 0
+ } = action.payload || {};
+ const {
+ uvvis
+ } = state;
+ const {
+ spectraList = [],
+ listWaveLength = []
+ } = uvvis;
+ const normalizedSpectrumId = (0, _utils.normalizeSpectrumId)(spectrumId);
+ const curveIdx = listWaveLength.map(waveLength => (0, _utils.normalizeSpectrumId)(waveLength)).indexOf(normalizedSpectrumId);
+ if (curveIdx === -1) {
+ return state;
+ }
+ const selectedSpectrum = spectraList[curveIdx];
+ if (!selectedSpectrum) {
+ return state;
+ }
+ const getRange = intg => {
+ const xL = intg?.xExtent?.xL ?? intg?.xL;
+ const xU = intg?.xExtent?.xU ?? intg?.xU;
+ return {
+ xL,
+ xU
+ };
+ };
+ if (remove) {
+ const {
+ xL: rmXL,
+ xU: rmXU
+ } = getRange(integration);
+ if (rmXL == null || rmXU == null) return state;
+ const stRm = action.meta?.skipUvvisHistory ? state : recordUvvisEditBefore(state);
+ const uvRm = stRm.uvvis;
+ const spListRm = uvRm.spectraList;
+ const specRm = spListRm[curveIdx];
+ const intRm = specRm.integrations || [];
+ const newIntegrations = intRm.filter(intg => {
+ const {
+ xL,
+ xU
+ } = getRange(intg);
+ if (xL == null || xU == null) return true;
+ return !(Math.abs(xL - rmXL) < 1e-6 && Math.abs(xU - rmXU) < 1e-6);
+ });
+ const newSpectrum = {
+ ...specRm,
+ integrations: newIntegrations
+ };
+ const newSpectraList = [...spListRm];
+ newSpectraList[curveIdx] = newSpectrum;
+ return {
+ ...stRm,
+ uvvis: {
+ ...uvRm,
+ spectraList: newSpectraList,
+ currentSpectrum: (0, _utils.normalizeSpectrumId)(uvRm.selectedWaveLength) === normalizedSpectrumId ? newSpectrum : uvRm.currentSpectrum
+ }
+ };
+ }
+ if (!integration) {
+ return state;
+ }
+ const {
+ xExtent,
+ data
+ } = integration;
+ if (!xExtent || !data || xExtent.xL == null || xExtent.xU == null || xExtent.xU === xExtent.xL) {
+ return state;
+ }
+ const stAdd = action.meta?.skipUvvisHistory ? state : recordUvvisEditBefore(state);
+ const uvAdd = stAdd.uvvis;
+ const spListAdd = uvAdd.spectraList;
+ const specAdd = spListAdd[curveIdx];
+ const integrationsAdd = specAdd.integrations || [];
+ const {
+ xL,
+ xU
+ } = xExtent;
+ const area = (0, _integration.getArea)(xL, xU, data);
+ const absoluteArea = (0, _integration.getAbsoluteArea)(xL, xU, data);
+ const isFirst = integrationsAdd.length === 0;
+ const newIntegration = {
+ xL: xL + shift,
+ xU: xU + shift,
+ area,
+ absoluteArea,
+ refArea: isFirst ? area : integrationsAdd[0]?.refArea ?? area,
+ xExtent,
+ data
+ };
+ const newIntegrations = [...integrationsAdd, newIntegration];
+ const newSpectrum = {
+ ...specAdd,
+ integrations: newIntegrations
+ };
+ const newSpectraList = [...spListAdd];
+ newSpectraList[curveIdx] = newSpectrum;
+ return {
+ ...stAdd,
+ uvvis: {
+ ...uvAdd,
+ spectraList: newSpectraList,
+ currentSpectrum: (0, _utils.normalizeSpectrumId)(uvAdd.selectedWaveLength) === normalizedSpectrumId ? newSpectrum : uvAdd.currentSpectrum
+ }
+ };
+};
+exports.updateHplcMsIntegrations = updateHplcMsIntegrations;
+const removeHplcMsPeak = (state, action) => {
+ const {
+ spectrumId,
+ peak
+ } = action.payload || {};
+ const {
+ uvvis
+ } = state;
+ const {
+ spectraList = [],
+ listWaveLength = []
+ } = uvvis;
+ const normalizedSpectrumId = (0, _utils.normalizeSpectrumId)(spectrumId);
+ const index = listWaveLength.map(waveLength => (0, _utils.normalizeSpectrumId)(waveLength)).indexOf(normalizedSpectrumId);
+ if (index === -1) return state;
+ const spectrum = spectraList[index];
+ if (!spectrum || !Array.isArray(spectrum.peaks) || !peak) return state;
+ const stPk = action.meta?.skipUvvisHistory ? state : recordUvvisEditBefore(state);
+ const uvPk = stPk.uvvis;
+ const spListPk = uvPk.spectraList;
+ const spectrumPk = spListPk[index];
+ const filteredPeaks = spectrumPk.peaks.filter(p => !(Math.abs(p.x - peak.x) < 1e-6 && Math.abs(p.y - peak.y) < 1e-6));
+ const updatedSpectrum = {
+ ...spectrumPk,
+ peaks: filteredPeaks
+ };
+ const updatedSpectraList = [...spListPk];
+ updatedSpectraList[index] = updatedSpectrum;
+ return {
+ ...stPk,
+ uvvis: {
+ ...uvPk,
+ spectraList: updatedSpectraList,
+ currentSpectrum: (0, _utils.normalizeSpectrumId)(uvPk.selectedWaveLength) === normalizedSpectrumId ? updatedSpectrum : uvPk.currentSpectrum
+ }
+ };
+};
+exports.removeHplcMsPeak = removeHplcMsPeak;
+const clearIntegrationAllHplcMs = (state, action = {}) => {
+ const {
+ uvvis
+ } = state;
+ if (!uvvis || !Array.isArray(uvvis.spectraList)) {
+ return state;
+ }
+ const stCl = action.meta?.skipUvvisHistory ? state : recordUvvisEditBefore(state);
+ const uvCl = stCl.uvvis;
+ const newSpectraList = uvCl.spectraList.map(spectrum => ({
+ ...spectrum,
+ integrations: []
+ }));
+ const newUvvis = {
+ ...uvCl,
+ spectraList: newSpectraList,
+ currentSpectrum: newSpectraList[uvCl.wavelengthIdx] || null
+ };
+ return {
+ ...stCl,
+ uvvis: newUvvis
+ };
+};
+exports.clearIntegrationAllHplcMs = clearIntegrationAllHplcMs;
+const clearAllPeaksHplcMs = (state, action = {}) => {
+ const {
+ uvvis
+ } = state;
+ if (!uvvis || !Array.isArray(uvvis.spectraList)) {
+ return state;
+ }
+ const stPkAll = action.meta?.skipUvvisHistory ? state : recordUvvisEditBefore(state);
+ const uvPkAll = stPkAll.uvvis;
+ const newSpectraList = uvPkAll.spectraList.map(spectrum => ({
+ ...spectrum,
+ peaks: []
+ }));
+ return {
+ ...stPkAll,
+ uvvis: {
+ ...uvPkAll,
+ spectraList: newSpectraList,
+ currentSpectrum: newSpectraList[uvPkAll.wavelengthIdx] || null
+ }
+ };
+};
+exports.clearAllPeaksHplcMs = clearAllPeaksHplcMs;
\ No newline at end of file
diff --git a/dist/reducers/reducer_integration.js b/dist/reducers/reducer_integration.js
new file mode 100644
index 00000000..9d25b023
--- /dev/null
+++ b/dist/reducers/reducer_integration.js
@@ -0,0 +1,234 @@
+"use strict";
+
+var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _reduxUndo = _interopRequireDefault(require("redux-undo"));
+var _action_type = require("../constants/action_type");
+var _integration = require("../helpers/integration");
+var _undo_redo_config = require("./undo_redo_config");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const initialState = {
+ selectedIdx: 0,
+ integrations: [{
+ stack: [],
+ refArea: 1,
+ refFactor: 1,
+ shift: 0,
+ edited: false
+ }]
+};
+const defaultEmptyIntegration = {
+ stack: [],
+ refArea: 1,
+ refFactor: 1,
+ shift: 0,
+ edited: false
+};
+const addToStack = (state, action) => {
+ const {
+ newData,
+ curveIdx
+ } = action.payload;
+ const {
+ integrations
+ } = state;
+ let selectedIntegration = integrations[curveIdx];
+ if (selectedIntegration === false || selectedIntegration === undefined) {
+ selectedIntegration = defaultEmptyIntegration;
+ }
+ const {
+ stack,
+ refArea,
+ shift
+ } = selectedIntegration;
+ const {
+ xExtent,
+ data
+ } = newData;
+ const {
+ xL,
+ xU
+ } = xExtent;
+ if (!xL || !xU || xU - xL === 0) {
+ return state;
+ }
+ const area = (0, _integration.getArea)(xL, xU, data);
+ const defaultRefArea = stack.length === 0 ? area : refArea;
+ const absoluteArea = (0, _integration.getAbsoluteArea)(xL, xU, data); // area depends on y baseline
+ const newStack = [...stack, {
+ xL: xL + shift,
+ xU: xU + shift,
+ area,
+ absoluteArea
+ }];
+ const newIntegration = Object.assign({}, selectedIntegration, {
+ stack: newStack,
+ refArea: defaultRefArea
+ });
+ const newArrIntegration = [...integrations];
+ newArrIntegration[curveIdx] = newIntegration;
+ return Object.assign({}, state, {
+ integrations: newArrIntegration,
+ selectedIdx: curveIdx
+ });
+};
+const rmFromStack = (state, action) => {
+ const {
+ dataToRemove,
+ curveIdx
+ } = action.payload;
+ const {
+ xL,
+ xU,
+ xExtent
+ } = dataToRemove;
+ const {
+ integrations
+ } = state;
+ const selectedIntegration = integrations[curveIdx];
+ const {
+ stack
+ } = selectedIntegration;
+ let [txL, txU] = [0, 0];
+ if (xL && xU) {
+ // rm click integration
+ [txL, txU] = [xL, xU];
+ } else if (xExtent) {
+ // rm click multiplicity
+ [txL, txU] = [xExtent.xL, xExtent.xU];
+ } else {
+ return state;
+ }
+ const newStack = stack.filter(k => k.xL !== txL && k.xU !== txU);
+ const newIntegration = Object.assign({}, selectedIntegration, {
+ stack: newStack
+ });
+ const newArrIntegration = [...integrations];
+ newArrIntegration[curveIdx] = newIntegration;
+ return Object.assign({}, state, {
+ integrations: newArrIntegration,
+ selectedIdx: curveIdx
+ });
+};
+const setRef = (state, action) => {
+ const {
+ refData,
+ curveIdx
+ } = action.payload;
+ const {
+ integrations
+ } = state;
+ const selectedIntegration = integrations[curveIdx];
+ const {
+ stack
+ } = selectedIntegration;
+ const {
+ xL,
+ xU
+ } = refData;
+ const ref = stack.filter(k => k.xL === xL && k.xU === xU)[0];
+ if (!ref) {
+ return state;
+ }
+ const refArea = ref.area;
+ const newIntegration = Object.assign({}, selectedIntegration, {
+ refArea
+ });
+ const newArrIntegration = [...integrations];
+ newArrIntegration[curveIdx] = newIntegration;
+ return Object.assign({}, state, {
+ integrations: newArrIntegration,
+ selectedIdx: curveIdx
+ });
+};
+const setFkr = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ curveIdx,
+ factor
+ } = payload;
+ const {
+ integrations
+ } = state;
+ const selectedIntegration = integrations[curveIdx];
+ const val = parseFloat(factor);
+ const refFactor = val < 0.01 ? 0.01 : val;
+ const newIntegration = Object.assign({}, selectedIntegration, {
+ refFactor
+ });
+ const newArrIntegration = [...integrations];
+ newArrIntegration[curveIdx] = newIntegration;
+ return Object.assign({}, state, {
+ integrations: newArrIntegration
+ });
+};
+const setShift = (state, action) => {
+ const {
+ selectedIdx,
+ integrations
+ } = state;
+ const selectedIntegration = integrations[selectedIdx];
+ const shift = action.payload.prevOffset;
+ const newIntegration = Object.assign({}, selectedIntegration, {
+ shift
+ });
+ const newArrIntegration = [...integrations];
+ newArrIntegration[selectedIdx] = newIntegration;
+ return Object.assign({}, state, {
+ integrations: newArrIntegration
+ });
+};
+const resetAll = (state, action) => {
+ const newState = action.payload;
+ return Object.assign({}, state, newState);
+};
+const clearAll = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ curveIdx
+ } = payload;
+ const {
+ integrations
+ } = state;
+ const newIntegration = Object.assign({}, defaultEmptyIntegration, {
+ edited: true
+ });
+ const newArrIntegration = [...integrations];
+ newArrIntegration[curveIdx] = newIntegration;
+ return Object.assign({}, state, {
+ integrations: newArrIntegration,
+ selectedIdx: curveIdx
+ });
+};
+const integrationReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.UI.SWEEP.SELECT_INTEGRATION:
+ return addToStack(state, action);
+ case _action_type.INTEGRATION.RM_ONE:
+ return rmFromStack(state, action);
+ case _action_type.INTEGRATION.SET_REF:
+ return setRef(state, action);
+ case _action_type.INTEGRATION.SET_FKR:
+ return setFkr(state, action);
+ case _action_type.INTEGRATION.RESET_ALL_RDC:
+ return resetAll(state, action);
+ case _action_type.INTEGRATION.CLEAR_ALL:
+ return clearAll(state, action);
+ case _action_type.EDITPEAK.SHIFT:
+ return setShift(state, action);
+ case _action_type.MANAGER.RESETALL:
+ return state;
+ default:
+ return _undo_redo_config.undoRedoActions.indexOf(action.type) >= 0 ? Object.assign({}, state) : state;
+ }
+};
+const undoableIntegrationReducer = (0, _reduxUndo.default)(integrationReducer, _undo_redo_config.undoRedoConfig);
+var _default = exports.default = undoableIntegrationReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_jcamp.js b/dist/reducers/reducer_jcamp.js
new file mode 100644
index 00000000..6c18ec0f
--- /dev/null
+++ b/dist/reducers/reducer_jcamp.js
@@ -0,0 +1,99 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const initialState = {
+ selectedIdx: 0,
+ jcamps: [{
+ others: [],
+ addOthersCb: false
+ }]
+};
+const addOthers = (state, {
+ others,
+ addOthersCb
+}) => {
+ const {
+ selectedIdx,
+ jcamps
+ } = state;
+ const selectedJcamp = jcamps[selectedIdx];
+ if (selectedJcamp.others.length > 5) return state;
+ const decoOthers = others.map(o => Object.assign({}, o, {
+ show: true
+ }));
+ const newJcamp = Object.assign({}, selectedJcamp, {
+ others: [...decoOthers].slice(0, 5),
+ addOthersCb
+ });
+ jcamps[selectedIdx] = newJcamp;
+ return Object.assign({}, state, {
+ jcamps
+ });
+};
+const rmOthersOne = (state, payload) => {
+ const {
+ selectedIdx,
+ jcamps
+ } = state;
+ const selectedJcamp = jcamps[selectedIdx];
+ const idx = payload;
+ const {
+ others
+ } = selectedJcamp;
+ const nextOther = others.filter((_, i) => i !== idx);
+ const newJcamp = Object.assign({}, selectedJcamp, {
+ others: nextOther
+ });
+ jcamps[selectedIdx] = newJcamp;
+ return Object.assign({}, state, {
+ jcamps
+ });
+};
+const toggleShow = (state, payload) => {
+ const {
+ selectedIdx,
+ jcamps
+ } = state;
+ const selectedJcamp = jcamps[selectedIdx];
+ const idx = payload;
+ const {
+ others
+ } = selectedJcamp;
+ const nextOthers = others.map((o, i) => {
+ if (i !== idx) return o;
+ const currentShow = o.show;
+ return Object.assign({}, o, {
+ show: !currentShow
+ });
+ });
+ const newJcamp = Object.assign({}, selectedJcamp, {
+ others: nextOthers
+ });
+ jcamps[selectedIdx] = newJcamp;
+ return Object.assign({}, state, {
+ jcamps
+ });
+};
+const layoutReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.JCAMP.ADD_OTHERS:
+ return addOthers(state, action.payload);
+ case _action_type.JCAMP.RM_OTHERS_ONE:
+ return rmOthersOne(state, action.payload);
+ case _action_type.JCAMP.TOGGLE_SHOW:
+ return toggleShow(state, action.payload);
+ case _action_type.JCAMP.CLEAR_ALL:
+ return initialState;
+ case _action_type.MANAGER.RESETALL:
+ return initialState;
+ default:
+ return state;
+ }
+};
+var _default = exports.default = layoutReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_layout.js b/dist/reducers/reducer_layout.js
new file mode 100644
index 00000000..6b0db6e1
--- /dev/null
+++ b/dist/reducers/reducer_layout.js
@@ -0,0 +1,22 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+var _list_layout = require("../constants/list_layout");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const initialState = _list_layout.LIST_LAYOUT.C13;
+const layoutReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.LAYOUT.UPDATE:
+ return action.payload;
+ case _action_type.MANAGER.RESETALL:
+ return action.payload?.operation?.layout || state;
+ default:
+ return state;
+ }
+};
+var _default = exports.default = layoutReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_manager.js b/dist/reducers/reducer_manager.js
new file mode 100644
index 00000000..2de439dd
--- /dev/null
+++ b/dist/reducers/reducer_manager.js
@@ -0,0 +1,17 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+/* eslint-disable prefer-object-spread, default-param-last */
+// import { MANAGER } from '../constants/action_type';
+
+const initialState = {};
+const managerReducer = (state = initialState, action) => {
+ switch (action.type) {
+ default:
+ return state;
+ }
+};
+var _default = exports.default = managerReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_meta.js b/dist/reducers/reducer_meta.js
new file mode 100644
index 00000000..3b92cb0e
--- /dev/null
+++ b/dist/reducers/reducer_meta.js
@@ -0,0 +1,40 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const initialState = {
+ peaks: {
+ intervalL: null,
+ intervalR: null,
+ observeFrequency: null,
+ deltaX: null
+ },
+ dscMetaData: {
+ meltingPoint: null,
+ tg: null
+ }
+};
+const updateMetaData = (state, action) => {
+ const {
+ dscMetaData
+ } = action.payload;
+ return Object.assign({}, state, {
+ dscMetaData
+ });
+};
+const metaReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.META.UPDATE_PEAKS_RDC:
+ return Object.assign({}, state, action.payload);
+ case _action_type.META.UPDATE_META_DATA_RDC:
+ return updateMetaData(state, action);
+ default:
+ return state;
+ }
+};
+var _default = exports.default = metaReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_multiplicity.js b/dist/reducers/reducer_multiplicity.js
new file mode 100644
index 00000000..651182e1
--- /dev/null
+++ b/dist/reducers/reducer_multiplicity.js
@@ -0,0 +1,199 @@
+"use strict";
+
+var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _reduxUndo = _interopRequireDefault(require("redux-undo"));
+var _action_type = require("../constants/action_type");
+var _undo_redo_config = require("./undo_redo_config");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const initialState = {
+ selectedIdx: 0,
+ multiplicities: [{
+ stack: [],
+ shift: 0,
+ smExtext: false,
+ edited: false
+ }]
+};
+const defaultEmptyMultiplicity = {
+ stack: [],
+ shift: 0,
+ smExtext: false,
+ edited: false
+};
+const setShift = (state, action) => {
+ const shift = action.payload.prevOffset;
+ const {
+ selectedIdx,
+ multiplicities
+ } = state;
+ const selectedMulti = multiplicities[selectedIdx];
+ const newSelectedMulti = Object.assign({}, selectedMulti, {
+ shift
+ });
+ const newMultiplicities = [...multiplicities];
+ newMultiplicities[selectedIdx] = newSelectedMulti;
+ return Object.assign({}, state, {
+ multiplicities: newMultiplicities
+ });
+};
+const rmFromStack = (state, action) => {
+ const {
+ dataToRemove,
+ curveIdx
+ } = action.payload;
+ const {
+ multiplicities
+ } = state;
+ const selectedMulti = multiplicities[curveIdx];
+ const {
+ stack
+ } = selectedMulti;
+ const {
+ xL,
+ xU,
+ xExtent
+ } = dataToRemove;
+ let [txL, txU] = [0, 0];
+ if (xL && xU) {
+ // rm click integration
+ [txL, txU] = [xL, xU];
+ } else if (xExtent) {
+ // rm click multiplicity
+ [txL, txU] = [xExtent.xL, xExtent.xU];
+ } else {
+ return state;
+ }
+ const newStack = stack.filter(k => {
+ const [kxL, kxU] = [k.xExtent.xL, k.xExtent.xU];
+ return kxL !== txL && kxU !== txU;
+ });
+ const newSmExtext = newStack[0] ? newStack[0].xExtent : false;
+ const newSelectedMulti = Object.assign({}, selectedMulti, {
+ stack: newStack,
+ smExtext: newSmExtext
+ });
+ const newMultiplicities = [...multiplicities];
+ newMultiplicities[curveIdx] = newSelectedMulti;
+ return Object.assign({}, state, {
+ multiplicities: newMultiplicities,
+ selectedIdx: curveIdx
+ });
+};
+const updateMpyJ = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ xExtent,
+ value
+ } = payload;
+ if (!value && value !== '') return state;
+ const {
+ selectedIdx,
+ multiplicities
+ } = state;
+ const selectedMulti = multiplicities[selectedIdx];
+ const {
+ stack
+ } = selectedMulti;
+ const regx = /[^0-9.,-]/g;
+ const js = value.replace(regx, '').split(',').map(j => parseFloat(j)).filter(j => j);
+ const newStack = stack.map(k => {
+ if (k.xExtent.xL === xExtent.xL && k.xExtent.xU === xExtent.xU) {
+ if (k.mpyType === 'm') return Object.assign({}, k, {
+ js: []
+ });
+ return Object.assign({}, k, {
+ js
+ });
+ }
+ return k;
+ });
+ const newSelectedMulti = Object.assign({}, selectedMulti, {
+ stack: newStack
+ });
+ const newMultiplicities = [...multiplicities];
+ newMultiplicities[selectedIdx] = newSelectedMulti;
+ return Object.assign({}, state, {
+ multiplicities: newMultiplicities
+ });
+};
+const clickMpyOne = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ curveIdx,
+ payloadData
+ } = payload;
+ const {
+ multiplicities
+ } = state;
+ const selectedMulti = multiplicities[curveIdx];
+ const newSelectedMulti = Object.assign({}, selectedMulti, {
+ smExtext: payloadData
+ });
+ const newMultiplicities = [...multiplicities];
+ newMultiplicities[curveIdx] = newSelectedMulti;
+ return Object.assign({}, state, {
+ multiplicities: newMultiplicities,
+ selectedIdx: curveIdx
+ });
+};
+const clearAll = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ curveIdx
+ } = payload;
+ const {
+ multiplicities
+ } = state;
+ const newSelectedMulti = Object.assign({}, defaultEmptyMultiplicity, {
+ edited: true
+ });
+ const newMultiplicities = [...multiplicities];
+ newMultiplicities[curveIdx] = newSelectedMulti;
+ return Object.assign({}, state, {
+ multiplicities: newMultiplicities
+ });
+};
+const multiplicityReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.EDITPEAK.SHIFT:
+ return setShift(state, action);
+ case _action_type.INTEGRATION.RM_ONE:
+ return rmFromStack(state, action);
+ case _action_type.UI.SWEEP.SELECT_MULTIPLICITY_RDC:
+ case _action_type.MULTIPLICITY.PEAK_RM_BY_PANEL_RDC:
+ case _action_type.MULTIPLICITY.PEAK_RM_BY_UI_RDC:
+ case _action_type.MULTIPLICITY.PEAK_ADD_BY_UI_RDC:
+ case _action_type.MULTIPLICITY.RESET_ONE_RDC:
+ return action.payload;
+ case _action_type.MULTIPLICITY.UPDATE_J:
+ return updateMpyJ(state, action);
+ case _action_type.MULTIPLICITY.TYPE_SELECT_RDC:
+ return action.payload;
+ case _action_type.MULTIPLICITY.ONE_CLICK:
+ case _action_type.MULTIPLICITY.ONE_CLICK_BY_UI:
+ return clickMpyOne(state, action);
+ case _action_type.MULTIPLICITY.RESET_ALL_RDC:
+ return action.payload;
+ case _action_type.MULTIPLICITY.CLEAR_ALL:
+ return clearAll(state, action);
+ case _action_type.MANAGER.RESETALL:
+ return state;
+ case _action_type.MANAGER.RESET_MULTIPLICITY:
+ return initialState;
+ default:
+ return _undo_redo_config.undoRedoActions.indexOf(action.type) >= 0 ? Object.assign({}, state) : state;
+ }
+};
+const undoableMultiplicityReducer = (0, _reduxUndo.default)(multiplicityReducer, _undo_redo_config.undoRedoConfig);
+var _default = exports.default = undoableMultiplicityReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_scan.js b/dist/reducers/reducer_scan.js
new file mode 100644
index 00000000..99fe706b
--- /dev/null
+++ b/dist/reducers/reducer_scan.js
@@ -0,0 +1,46 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const initialState = {
+ target: false,
+ count: 1,
+ isAuto: true
+};
+const setTarget = (state, payload) => Object.assign({}, state, {
+ target: payload
+});
+const resetAll = (state, payload) => {
+ const {
+ scanCount,
+ scanEditTarget
+ } = payload;
+ return Object.assign({}, state, {
+ target: false,
+ count: parseInt(scanCount, 10),
+ isAuto: !scanEditTarget
+ });
+};
+const toggleIsAuto = state => Object.assign({}, state, {
+ isAuto: !state.isAuto,
+ target: false
+});
+const scanReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.SCAN.SET_TARGET:
+ case _action_type.SCAN.RESET_TARGET:
+ return setTarget(state, action.payload);
+ case _action_type.SCAN.TOGGLE_ISAUTO:
+ return toggleIsAuto(state);
+ case _action_type.MANAGER.RESET_INIT_MS:
+ return resetAll(state, action.payload);
+ default:
+ return state;
+ }
+};
+var _default = exports.default = scanReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_shift.js b/dist/reducers/reducer_shift.js
new file mode 100644
index 00000000..310ac7d8
--- /dev/null
+++ b/dist/reducers/reducer_shift.js
@@ -0,0 +1,245 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+var _list_shift = require("../constants/list_shift");
+var _shift = require("../helpers/shift");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const shiftNone = _list_shift.LIST_SHIFT_1H[0];
+const normalizeShiftName = input => (input || '').toString().normalize('NFKD').replace(/[^a-z0-9]+/gi, '').toLowerCase();
+
+// const initialState = {
+// ref: shiftNone,
+// peak: false,
+// enable: true,
+// };
+
+const initialState = {
+ selectedIdx: 0,
+ shifts: [{
+ ref: shiftNone,
+ peak: false,
+ enable: true
+ }]
+};
+const defaultEmptyShift = {
+ ref: shiftNone,
+ peak: false,
+ enable: true
+};
+const resetRef = payload => {
+ const {
+ shift,
+ layout
+ } = payload;
+ if (!shift || !shift.solventName || !shift.solventValue) return shiftNone;
+ const name = shift.solventName;
+ const normalizedName = normalizeShiftName(name);
+ let target = false;
+ const listShift = (0, _list_shift.getListShift)(layout);
+ listShift.forEach(l => {
+ if (normalizeShiftName(l.name) === normalizedName) {
+ target = l;
+ }
+ });
+ return target || shiftNone[0];
+};
+const resetEnable = payload => {
+ const {
+ typ
+ } = payload.operation;
+ switch (typ) {
+ case 'NMR':
+ return true;
+ default:
+ return false;
+ }
+};
+const resetShift = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ curvesInfo
+ } = payload;
+ const {
+ isMultiCurve,
+ curveIdx,
+ numberOfCurve
+ } = curvesInfo;
+ const {
+ shifts
+ } = state;
+ let selectedShift = shifts[curveIdx];
+ if (selectedShift === false || selectedShift === undefined) {
+ selectedShift = defaultEmptyShift;
+ }
+ if (isMultiCurve) {
+ for (let idx = 0; idx < numberOfCurve; idx += 1) {
+ const checkShift = shifts[idx];
+ if (!checkShift) {
+ shifts[idx] = defaultEmptyShift;
+ }
+ }
+ }
+ const newShift = Object.assign({}, defaultEmptyShift, {
+ ref: resetRef(payload),
+ enable: resetEnable(payload)
+ });
+ shifts[curveIdx] = newShift;
+ return Object.assign({}, state, {
+ shifts,
+ selectedIdx: curveIdx
+ });
+};
+const updateShift = (state, action) => {
+ // eslint-disable-line
+ const {
+ selectedIdx,
+ shifts
+ } = state;
+ let selectedShift = shifts[selectedIdx];
+ if (selectedShift === false || selectedShift === undefined) {
+ selectedShift = defaultEmptyShift;
+ }
+ const newShift = Object.assign({}, selectedShift, {
+ ref: false,
+ enable: selectedShift.enable
+ });
+ shifts[selectedIdx] = newShift;
+ return Object.assign({}, state, {
+ shifts,
+ selectedIdx
+ });
+};
+const setRef = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ dataToSet,
+ curveIdx
+ } = payload;
+ const {
+ shifts
+ } = state;
+ let selectedShift = shifts[curveIdx];
+ if (selectedShift === false || selectedShift === undefined) {
+ selectedShift = defaultEmptyShift;
+ }
+ const newShift = Object.assign({}, selectedShift, {
+ ref: dataToSet,
+ enable: true
+ });
+ shifts[curveIdx] = newShift;
+ return Object.assign({}, state, {
+ shifts,
+ selectedIdx: curveIdx
+ });
+};
+const setPeak = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ dataToSet,
+ curveIdx
+ } = payload;
+ const {
+ shifts
+ } = state;
+ let selectedShift = shifts[curveIdx];
+ if (selectedShift === false || selectedShift === undefined) {
+ selectedShift = defaultEmptyShift;
+ }
+ const resX = (0, _shift.CalcResidualX)(selectedShift.ref, selectedShift.peak, dataToSet);
+ const trueApex = (0, _shift.RealPts)([dataToSet], resX)[0];
+ const isSamePt = selectedShift.peak.x === trueApex.x;
+ const truePeak = trueApex && trueApex.x && !isSamePt ? trueApex : false;
+ const newShift = Object.assign({}, selectedShift, {
+ peak: truePeak,
+ enable: true
+ });
+ shifts[curveIdx] = newShift;
+ return Object.assign({}, state, {
+ shifts,
+ selectedIdx: curveIdx
+ });
+};
+const removePeak = (state, action) => {
+ // eslint-disable-line
+ const {
+ selectedIdx,
+ shifts
+ } = state;
+ let selectedShift = shifts[selectedIdx];
+ if (selectedShift === false || selectedShift === undefined) {
+ selectedShift = defaultEmptyShift;
+ }
+ const newShift = Object.assign({}, selectedShift, {
+ peak: false,
+ enable: true
+ });
+ shifts[selectedIdx] = newShift;
+ return Object.assign({}, state, {
+ shifts,
+ selectedIdx
+ });
+};
+const addNegative = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ dataToAdd,
+ curveIdx
+ } = payload;
+ const {
+ shifts
+ } = state;
+ let selectedShift = shifts[curveIdx];
+ if (selectedShift === false || selectedShift === undefined) {
+ selectedShift = defaultEmptyShift;
+ }
+ const rmApex = selectedShift.peak.x === dataToAdd.x;
+ if (!rmApex) {
+ return state;
+ }
+ const newShift = Object.assign({}, selectedShift, {
+ peak: false,
+ enable: true
+ });
+ shifts[curveIdx] = newShift;
+ return Object.assign({}, state, {
+ shifts,
+ selectedIdx: curveIdx
+ });
+};
+const shiftReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.SHIFT.SET_REF:
+ return setRef(state, action);
+ case _action_type.SHIFT.SET_PEAK:
+ {
+ return setPeak(state, action);
+ }
+ case _action_type.SHIFT.RM_PEAK:
+ return removePeak(state, action);
+ case _action_type.EDITPEAK.ADD_NEGATIVE:
+ {
+ return addNegative(state, action);
+ }
+ case _action_type.LAYOUT.UPDATE:
+ return updateShift(initialState, action);
+ case _action_type.MANAGER.RESETSHIFT:
+ // case MANAGER.RESETALL:
+ return resetShift(initialState, action);
+ default:
+ return state;
+ }
+};
+var _default = exports.default = shiftReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_simulation.js b/dist/reducers/reducer_simulation.js
new file mode 100644
index 00000000..81d0df10
--- /dev/null
+++ b/dist/reducers/reducer_simulation.js
@@ -0,0 +1,25 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const initialState = {
+ nmrSimPeaks: []
+};
+const resetAll = (state, action) => {
+ const newState = action.payload;
+ return Object.assign({}, state, newState);
+};
+const simulatioinReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.SIMULATION.RESET_ALL_RDC:
+ return resetAll(state, action);
+ default:
+ return state;
+ }
+};
+var _default = exports.default = simulatioinReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_status.js b/dist/reducers/reducer_status.js
new file mode 100644
index 00000000..e14b5f7c
--- /dev/null
+++ b/dist/reducers/reducer_status.js
@@ -0,0 +1,45 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const initialState = {
+ btnSubmit: false
+};
+const statusReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.STATUS.TOGGLEBTNSUBMIT:
+ return Object.assign({}, state, {
+ btnSubmit: false
+ } // !state.btnSubmit
+ );
+ case _action_type.STATUS.TOGGLEBTNALL:
+ return Object.assign({}, state, {
+ btnSubmit: false
+ } // !state.btnSubmit
+ );
+ case _action_type.STATUS.ENABLEBTNALL:
+ case _action_type.EDITPEAK.ADDPOSITIVE:
+ case _action_type.EDITPEAK.RMPOSITIVE:
+ case _action_type.EDITPEAK.ADDNEGATIVE:
+ case _action_type.EDITPEAK.RMNEGATIVE:
+ case _action_type.THRESHOLD.UPDATE_VALUE:
+ case _action_type.THRESHOLD.RESET_VALUE:
+ return Object.assign({}, state, {
+ btnSubmit: false
+ });
+ case _action_type.LAYOUT.UPDATE:
+ return Object.assign({}, state, {
+ btnSubmit: false
+ });
+ case _action_type.MANAGER.RESETALL:
+ return initialState;
+ default:
+ return initialState;
+ }
+};
+var _default = exports.default = statusReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_submit.js b/dist/reducers/reducer_submit.js
new file mode 100644
index 00000000..7d166344
--- /dev/null
+++ b/dist/reducers/reducer_submit.js
@@ -0,0 +1,60 @@
+"use strict";
+
+var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+var _format = _interopRequireDefault(require("../helpers/format"));
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const initialState = {
+ isAscend: false,
+ isIntensity: true,
+ decimal: 2,
+ operation: {
+ name: 'empty'
+ }
+};
+const updateOperation = action => ({
+ operation: action.payload || initialState.operation
+});
+const submitReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.SUBMIT.TOGGLE_IS_ASCEND:
+ return Object.assign({}, state, {
+ isAscend: !state.isAscend
+ });
+ case _action_type.SUBMIT.TOGGLE_IS_INTENSITY:
+ return Object.assign({}, state, {
+ isIntensity: !state.isIntensity
+ });
+ case _action_type.SUBMIT.UPDATE_OPERATION:
+ return Object.assign({}, state, updateOperation(action));
+ case _action_type.SUBMIT.UPDATE_DECIMAL:
+ return Object.assign({}, state, {
+ decimal: action.payload.target.value
+ });
+ case _action_type.LAYOUT.UPDATE:
+ {
+ const decimal = _format.default.spectraDigit(action.payload);
+ return Object.assign({}, state, {
+ decimal
+ });
+ }
+ case _action_type.MANAGER.RESETALL:
+ {
+ const layout = action.payload?.operation?.layout;
+ const decimal = layout ? _format.default.spectraDigit(layout) : state.decimal;
+ return Object.assign({}, state, {
+ decimal,
+ isIntensity: true,
+ isAscend: false
+ });
+ }
+ default:
+ return state;
+ }
+};
+var _default = exports.default = submitReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_threshold.js b/dist/reducers/reducer_threshold.js
new file mode 100644
index 00000000..7fc7f727
--- /dev/null
+++ b/dist/reducers/reducer_threshold.js
@@ -0,0 +1,222 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const initialState = {
+ selectedIdx: 0,
+ list: [{
+ isEdit: true,
+ value: false,
+ upper: false,
+ lower: false
+ }]
+};
+
+// const defaultThresHold = {
+// isEdit: true,
+// value: false,
+// upper: false,
+// lower: false,
+// };
+
+const setThresHoldValue = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ list,
+ selectedIdx
+ } = state;
+ if (payload) {
+ const {
+ value,
+ curveIdx
+ } = payload;
+ const selectedThres = list[curveIdx];
+ const newSelectedThres = Object.assign({}, selectedThres, {
+ value
+ });
+ const newListThres = [...list];
+ newListThres[curveIdx] = newSelectedThres;
+ return Object.assign({}, state, {
+ list: newListThres,
+ selectedIdx: curveIdx
+ });
+ }
+ const selectedThres = list[selectedIdx];
+ const newSelectedThres = Object.assign({}, selectedThres, {
+ value: payload
+ });
+ const newListThres = [...list];
+ newListThres[selectedIdx] = newSelectedThres;
+ return Object.assign({}, state, {
+ list: newListThres
+ });
+};
+const setThresHoldUpper = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ list,
+ selectedIdx
+ } = state;
+ if (payload) {
+ const {
+ value,
+ curveIdx
+ } = payload;
+ const selectedThres = list[curveIdx];
+ const newSelectedThres = Object.assign({}, selectedThres, {
+ upper: value
+ });
+ const newListThres = [...list];
+ newListThres[curveIdx] = newSelectedThres;
+ return Object.assign({}, state, {
+ list: newListThres,
+ selectedIdx: curveIdx
+ });
+ }
+ const selectedThres = list[selectedIdx];
+ const newSelectedThres = Object.assign({}, selectedThres, {
+ upper: payload
+ });
+ const newListThres = [...list];
+ newListThres[selectedIdx] = newSelectedThres;
+ return Object.assign({}, state, {
+ list: newListThres
+ });
+};
+const setThresHoldLower = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ list,
+ selectedIdx
+ } = state;
+ if (payload) {
+ const {
+ value,
+ curveIdx
+ } = payload;
+ const selectedThres = list[curveIdx];
+ const newSelectedThres = Object.assign({}, selectedThres, {
+ lower: value
+ });
+ const newListThres = [...list];
+ newListThres[curveIdx] = newSelectedThres;
+ return Object.assign({}, state, {
+ list: newListThres,
+ selectedIdx: curveIdx
+ });
+ }
+ const selectedThres = list[selectedIdx];
+ const newSelectedThres = Object.assign({}, selectedThres, {
+ lower: payload
+ });
+ const newListThres = [...list];
+ newListThres[selectedIdx] = newSelectedThres;
+ return Object.assign({}, state, {
+ list: newListThres
+ });
+};
+const setThresHoldIsEdit = state => {
+ const {
+ list,
+ selectedIdx
+ } = state;
+ const selectedThres = list[selectedIdx];
+ const {
+ isEdit
+ } = selectedThres;
+ const newSelectedThres = Object.assign({}, selectedThres, {
+ isEdit: !isEdit
+ });
+ const newListThres = [...list];
+ newListThres[selectedIdx] = newSelectedThres;
+ return Object.assign({}, state, {
+ list: newListThres
+ });
+};
+const resetAll = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ list
+ } = state;
+ const newList = list.map(item => ({
+ isEdit: item.isEdit,
+ value: payload && payload.thresRef,
+ upper: item.upper,
+ lower: item.lower
+ }));
+ return Object.assign({}, state, {
+ selectedIdx: 0,
+ list: newList
+ });
+};
+const setListThreshold = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ list
+ } = state;
+ if (payload && payload.length > list.length) {
+ const newList = payload.map(() => ({
+ isEdit: true,
+ value: false,
+ upper: false,
+ lower: false
+ }));
+ return Object.assign({}, state, {
+ list: newList
+ });
+ }
+ return state;
+};
+const resetInitCommon = state => {
+ const {
+ list
+ } = state;
+ const newList = list.map(item => ({
+ isEdit: true,
+ value: item.value,
+ upper: item.upper,
+ lower: item.lower
+ }));
+ return Object.assign({}, state, {
+ selectedIdx: 0,
+ list: newList
+ });
+};
+const thresholdReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.CURVE.SET_ALL_CURVES:
+ return setListThreshold(state, action);
+ case _action_type.THRESHOLD.UPDATE_VALUE:
+ return setThresHoldValue(state, action);
+ case _action_type.THRESHOLD.UPDATE_UPPER_VALUE:
+ return setThresHoldUpper(state, action);
+ case _action_type.THRESHOLD.UPDATE_LOWER_VALUE:
+ return setThresHoldLower(state, action);
+ case _action_type.THRESHOLD.RESET_VALUE:
+ return setThresHoldValue(state, action);
+ case _action_type.THRESHOLD.TOGGLE_ISEDIT:
+ return setThresHoldIsEdit(state);
+ case _action_type.MANAGER.RESET_INIT_COMMON:
+ return resetInitCommon(state);
+ case _action_type.MANAGER.RESETALL:
+ return resetAll(state, action);
+ default:
+ return state;
+ }
+};
+var _default = exports.default = thresholdReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_ui.js b/dist/reducers/reducer_ui.js
new file mode 100644
index 00000000..db00437d
--- /dev/null
+++ b/dist/reducers/reducer_ui.js
@@ -0,0 +1,185 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+var _list_ui = require("../constants/list_ui");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const initialState = {
+ viewer: _list_ui.LIST_UI_VIEWER_TYPE.SPECTRUM,
+ sweepType: _list_ui.LIST_UI_SWEEP_TYPE.ZOOMIN,
+ sweepExtent: {
+ xExtent: false,
+ yExtent: false
+ },
+ jcampIdx: 0,
+ subViewerAt: {
+ x: null,
+ y: null
+ },
+ zoom: {
+ graphIndex: 0,
+ sweepExtent: [{
+ xExtent: false,
+ yExtent: false
+ }, {
+ xExtent: false,
+ yExtent: false
+ }, {
+ xExtent: false,
+ yExtent: false
+ }],
+ sweepTypes: [_list_ui.LIST_UI_SWEEP_TYPE.ZOOMIN, _list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET, _list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET]
+ }
+};
+const updateSweepType = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ graphIndex,
+ sweepType
+ } = payload;
+ if (!sweepType) {
+ return Object.assign({}, state, {
+ sweepType: action.payload,
+ jcampIdx: action.jcampIdx,
+ zoom: {
+ ...state.zoom,
+ sweepTypes: [_list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET, _list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET, _list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET]
+ }
+ });
+ }
+ const {
+ zoom
+ } = state;
+ let newSweepTypes = zoom.sweepTypes.slice();
+ if (sweepType === _list_ui.LIST_UI_SWEEP_TYPE.ZOOMIN) {
+ newSweepTypes = newSweepTypes.map((val, idx) => idx === graphIndex ? _list_ui.LIST_UI_SWEEP_TYPE.ZOOMIN : _list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET);
+ } else {
+ newSweepTypes = newSweepTypes.map(() => _list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET);
+ if (graphIndex !== undefined) {
+ newSweepTypes[graphIndex] = sweepType;
+ }
+ }
+ const newZoom = Object.assign({}, zoom, {
+ sweepTypes: newSweepTypes,
+ graphIndex
+ });
+ return Object.assign({}, state, {
+ zoom: newZoom,
+ sweepType
+ });
+};
+const updateZoom = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ graphIndex,
+ zoomValue,
+ lcmsSyncX
+ } = payload;
+ if (!zoomValue) {
+ return Object.assign({}, state, {
+ sweepExtent: payload
+ });
+ }
+ const {
+ zoom
+ } = state;
+ const sweepExtent = Array.isArray(zoom.sweepExtent) ? [...zoom.sweepExtent] : [];
+ const selectedGraph = sweepExtent[graphIndex];
+ const newSweepExtent = Object.assign({}, selectedGraph, zoomValue);
+ sweepExtent[graphIndex] = newSweepExtent;
+ if (lcmsSyncX != null && zoomValue && zoomValue.xExtent) {
+ const otherIdx = lcmsSyncX;
+ const otherGraph = sweepExtent[otherIdx] || {};
+ sweepExtent[otherIdx] = Object.assign({}, otherGraph, {
+ xExtent: zoomValue.xExtent,
+ yExtent: false
+ });
+ }
+ const newZoom = Object.assign({}, zoom, {
+ sweepExtent,
+ graphIndex
+ });
+ return Object.assign({}, state, {
+ zoom: newZoom
+ });
+};
+const resetZoom = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ graphIndex
+ } = payload || {};
+ if (graphIndex === undefined) {
+ return Object.assign({}, state, {
+ sweepExtent: {
+ xExtent: false,
+ yExtent: false
+ }
+ });
+ }
+ const {
+ zoom
+ } = state;
+ const sweepExtent = Array.isArray(zoom.sweepExtent) ? [...zoom.sweepExtent] : [];
+ const indicesToReset = graphIndex === 0 || graphIndex === 1 ? [0, 1] : [graphIndex];
+ indicesToReset.forEach(idx => {
+ const selectedGraph = sweepExtent[idx] || {};
+ sweepExtent[idx] = Object.assign({}, selectedGraph, {
+ xExtent: false,
+ yExtent: false
+ });
+ });
+ return Object.assign({}, state, {
+ zoom: {
+ sweepExtent,
+ graphIndex,
+ sweepTypes: [_list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET, _list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET, _list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET]
+ },
+ sweepType: _list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET
+ });
+};
+const uiReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.UI.VIEWER.SET_TYPE:
+ return Object.assign({}, state, {
+ viewer: action.payload
+ });
+ case _action_type.UI.SWEEP.SET_TYPE:
+ if (action.payload.sweepType === _list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET || action.payload === _list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET) {
+ // return Object.assign({}, state, {
+ // sweepExtent: { xExtent: false, yExtent: false },
+ // });
+ return resetZoom(state, action);
+ }
+ // return Object.assign({}, state, {
+ // sweepType: action.payload,
+ // jcampIdx: action.jcampIdx,
+ // });
+ return updateSweepType(state, action);
+ case _action_type.UI.SWEEP.SELECT_ZOOMIN:
+ {
+ // return Object.assign({}, state, {
+ // sweepExtent: action.payload,
+ // });
+ return updateZoom(state, action);
+ }
+ case _action_type.UI.SUB_VIEWER.DISPLAY_VIEWER_AT:
+ return Object.assign({}, state, {
+ subViewerAt: action.payload
+ });
+ case _action_type.MANAGER.RESETALL:
+ return initialState;
+ default:
+ return state;
+ }
+};
+var _default = exports.default = uiReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_voltammetry.js b/dist/reducers/reducer_voltammetry.js
new file mode 100644
index 00000000..dd9e7727
--- /dev/null
+++ b/dist/reducers/reducer_voltammetry.js
@@ -0,0 +1,603 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _action_type = require("../constants/action_type");
+var _chem = require("../helpers/chem");
+/* eslint-disable prefer-object-spread, default-param-last */
+
+const initialState = {
+ spectraList: [],
+ areaValue: 1.0,
+ areaUnit: 'cm²',
+ useCurrentDensity: false
+};
+const initSpectra = {
+ list: [],
+ origin: [],
+ selectedIdx: -1,
+ isWorkMaxPeak: true,
+ jcampIdx: -1,
+ shift: {
+ ref: null,
+ val: 0,
+ prevValue: 0
+ },
+ hasRefPeak: false,
+ history: []
+};
+const addPairPeak = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ spectraList
+ } = state;
+ if (payload !== undefined) {
+ let spectra = spectraList[payload];
+ if (!spectra) {
+ spectra = initSpectra;
+ spectraList.push(spectra);
+ }
+ const {
+ list,
+ selectedIdx
+ } = spectra;
+ let index = selectedIdx;
+ index += 1;
+ const newList = list.map(item => {
+ // eslint-disable-line
+ return {
+ ...item
+ };
+ });
+ newList.push({
+ min: null,
+ max: null,
+ isRef: false,
+ e12: null,
+ createdAt: Date.now()
+ });
+ spectraList[payload] = Object.assign({}, spectra, {
+ list: newList,
+ selectedIdx: index,
+ origin: [...newList]
+ }); // eslint-disable-line
+ return Object.assign({}, state, {
+ spectraList
+ });
+ }
+ return state;
+};
+const removePairPeak = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ spectraList
+ } = state;
+ if (payload !== undefined) {
+ const {
+ index,
+ jcampIdx
+ } = payload;
+ const spectra = spectraList[jcampIdx];
+ if (spectra) {
+ const {
+ list,
+ origin
+ } = spectra;
+ list.splice(index, 1);
+ origin.splice(index, 1);
+ spectraList[jcampIdx] = Object.assign({}, spectra, {
+ list,
+ selectedIdx: index,
+ origin
+ });
+ return Object.assign({}, state, {
+ spectraList
+ });
+ }
+ return state;
+ }
+ return state;
+};
+const getE12 = data => {
+ if (data.max && data.min) {
+ const {
+ max,
+ min
+ } = data;
+ const delta = (0, _chem.GetCyclicVoltaPeakSeparate)(max.x, min.x);
+ return Math.min(max.x, min.x) + 0.5 * delta;
+ }
+ return null;
+};
+const addPeak = (state, action, isMax = true) => {
+ const {
+ payload
+ } = action;
+ const {
+ spectraList
+ } = state;
+ if (payload) {
+ const {
+ peak,
+ index,
+ jcampIdx
+ } = payload;
+ const spectra = spectraList[jcampIdx];
+ const {
+ list
+ } = spectra;
+ const newList = list.map(item => {
+ // eslint-disable-line
+ return {
+ ...item
+ };
+ });
+ let pairPeak = newList[index];
+ if (isMax) {
+ pairPeak = Object.assign({}, pairPeak, {
+ max: peak
+ });
+ } else {
+ pairPeak = Object.assign({}, pairPeak, {
+ min: peak
+ });
+ }
+ pairPeak.e12 = getE12(pairPeak);
+ pairPeak.updatedAt = Date.now();
+ newList[index] = pairPeak;
+ spectraList[jcampIdx] = Object.assign({}, spectra, {
+ list: newList,
+ selectedIdx: index,
+ jcampIdx,
+ origin: [...newList]
+ });
+ return Object.assign({}, state, {
+ spectraList
+ });
+ }
+ return state;
+};
+const removePeak = (state, action, isMax = true) => {
+ const {
+ payload
+ } = action;
+ const {
+ spectraList
+ } = state;
+ if (payload) {
+ const {
+ index,
+ jcampIdx
+ } = payload;
+ const spectra = spectraList[jcampIdx];
+ const {
+ list
+ } = spectra;
+ const newList = list;
+ const pairPeak = newList[index];
+ if (isMax) {
+ pairPeak.max = null;
+ } else {
+ pairPeak.min = null;
+ }
+ pairPeak.e12 = getE12(pairPeak);
+ pairPeak.updatedAt = Date.now();
+ newList[index] = pairPeak;
+ spectraList[jcampIdx] = Object.assign({}, spectra, {
+ list: newList,
+ selectedIdx: index,
+ jcampIdx,
+ origin: [...newList]
+ });
+ return Object.assign({}, state, {
+ spectraList
+ });
+ }
+ return state;
+};
+const selectPairPeak = (state, action) => {
+ const {
+ payload
+ } = action;
+ if (payload !== undefined) {
+ const {
+ spectraList
+ } = state;
+ const {
+ index,
+ jcampIdx
+ } = payload;
+ const spectra = spectraList[jcampIdx];
+ if (spectra) {
+ spectraList[jcampIdx] = Object.assign({}, spectra, {
+ selectedIdx: index
+ });
+ return Object.assign({}, state, {
+ spectraList
+ });
+ }
+ return state;
+ }
+ return state;
+};
+const setWorkWithMaxPeak = (state, action) => {
+ const {
+ payload
+ } = action;
+ if (payload !== undefined) {
+ const {
+ spectraList
+ } = state;
+ const {
+ isMax,
+ jcampIdx
+ } = payload;
+ const spectra = spectraList[jcampIdx];
+ if (spectra) {
+ spectraList[jcampIdx] = Object.assign({}, spectra, {
+ isWorkMaxPeak: isMax
+ });
+ return Object.assign({}, state, {
+ spectraList
+ });
+ }
+ return state;
+ }
+ return state;
+};
+const addPecker = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ spectraList
+ } = state;
+ if (payload) {
+ const {
+ peak,
+ index,
+ jcampIdx
+ } = payload;
+ const spectra = spectraList[jcampIdx];
+ const {
+ list
+ } = spectra;
+ const newList = list;
+ const pairPeak = newList[index];
+ pairPeak.pecker = peak;
+ pairPeak.updatedAt = Date.now();
+ newList[index] = pairPeak;
+ spectraList[jcampIdx] = Object.assign({}, spectra, {
+ list: newList,
+ selectedIdx: index,
+ jcampIdx,
+ origin: [...newList]
+ });
+ return Object.assign({}, state, {
+ spectraList
+ });
+ }
+ return state;
+};
+const removePecker = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ spectraList
+ } = state;
+ if (payload) {
+ const {
+ index,
+ jcampIdx
+ } = payload;
+ const spectra = spectraList[jcampIdx];
+ const {
+ list
+ } = spectra;
+ const newList = list;
+ const pairPeak = newList[index];
+ pairPeak.pecker = null;
+ pairPeak.updatedAt = Date.now();
+ newList[index] = pairPeak;
+ spectraList[jcampIdx] = Object.assign({}, spectra, {
+ list: newList,
+ selectedIdx: index,
+ jcampIdx,
+ origin: [...newList]
+ });
+ return Object.assign({}, state, {
+ spectraList
+ });
+ }
+ return state;
+};
+const setRef = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ spectraList
+ } = state;
+ if (payload) {
+ const {
+ jcampIdx
+ } = payload;
+ const spectra = spectraList[jcampIdx];
+ const {
+ list,
+ shift,
+ hasRefPeak,
+ history
+ } = spectra;
+ const newShift = Object.assign({}, shift);
+ const refPeaks = list.filter(pairPeak => pairPeak.isRef === true);
+ let offset = 0.0;
+ if (hasRefPeak) {
+ const currRefPeaks = refPeaks[0];
+ newShift.ref = currRefPeaks;
+ const {
+ val
+ } = shift;
+ const {
+ e12
+ } = currRefPeaks;
+ offset = e12 - val;
+ const newList = spectra.list.map(pairPeak => {
+ //eslint-disable-line
+ const {
+ max,
+ min,
+ pecker,
+ isRef
+ } = pairPeak;
+ let newMax = null;
+ let newMin = null;
+ let newPecker = null;
+ if (max) {
+ newMax = hasRefPeak ? {
+ x: max.x - offset,
+ y: max.y
+ } : {
+ x: max.x + parseFloat(offset),
+ y: max.y
+ };
+ }
+ if (min) {
+ newMin = hasRefPeak ? {
+ x: min.x - offset,
+ y: min.y
+ } : {
+ x: min.x + parseFloat(offset),
+ y: min.y
+ };
+ }
+ if (pecker) {
+ newPecker = hasRefPeak ? {
+ x: pecker.x - offset,
+ y: pecker.y
+ } : {
+ x: pecker.x + parseFloat(offset),
+ y: pecker.y
+ }; //eslint-disable-line
+ }
+ const newPairPeak = Object.assign({}, pairPeak, {
+ max: newMax,
+ min: newMin,
+ pecker: newPecker
+ }); //eslint-disable-line
+ newPairPeak.e12 = getE12(newPairPeak);
+ newPairPeak.updatedAt = Date.now();
+ if (isRef) {
+ newShift.ref = newPairPeak;
+ newShift.prevValue += offset;
+ }
+ return newPairPeak;
+ });
+ history.push(...[newList]);
+ spectra.list = newList;
+ } else {
+ newShift.ref = null;
+ const {
+ val
+ } = newShift;
+ offset = val;
+ const newList = spectra.origin.map(pairPeak => {
+ //eslint-disable-line
+ const {
+ max,
+ min,
+ pecker
+ } = pairPeak;
+ let newMax = null;
+ let newMin = null;
+ let newPecker = null;
+ if (max) {
+ newMax = {
+ x: max.x + parseFloat(val),
+ y: max.y
+ };
+ }
+ if (min) {
+ newMin = {
+ x: min.x + parseFloat(val),
+ y: min.y
+ };
+ }
+ if (pecker) {
+ newPecker = {
+ x: pecker.x + parseFloat(val),
+ y: pecker.y
+ };
+ }
+ const newPairPeak = Object.assign({}, pairPeak, {
+ max: newMax,
+ min: newMin,
+ pecker: newPecker,
+ isRef: false
+ }); //eslint-disable-line
+ newPairPeak.e12 = getE12(newPairPeak);
+ newPairPeak.updatedAt = Date.now();
+ return newPairPeak;
+ });
+ history.push(...[newList]);
+ spectra.list = newList;
+ newShift.prevValue = parseFloat(offset);
+ }
+ spectraList[jcampIdx] = Object.assign({}, spectra, {
+ shift: newShift,
+ jcampIdx
+ });
+ return Object.assign({}, state, {
+ spectraList
+ });
+ }
+ return state;
+};
+const selectRefPeaks = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ spectraList
+ } = state;
+ if (payload) {
+ const {
+ index,
+ jcampIdx,
+ checked
+ } = payload;
+ const spectra = spectraList[jcampIdx];
+ const {
+ list,
+ shift,
+ history
+ } = spectra;
+ const newShift = shift;
+ const newList = list;
+ newList.forEach((pairPeak, idx) => {
+ const newPairPeak = pairPeak;
+ newPairPeak.isRef = false;
+ newPairPeak.updatedAt = Date.now();
+ if (idx === index) {
+ newPairPeak.isRef = checked;
+ newList[index] = newPairPeak;
+ }
+ });
+ const refPeaks = newList.filter(pairPeak => pairPeak.isRef === true);
+ const hasRefPeak = refPeaks.length > 0;
+ history.push(...[newList]);
+ spectraList[jcampIdx] = Object.assign({}, spectra, {
+ list: newList,
+ selectedIdx: index,
+ jcampIdx,
+ hasRefPeak,
+ shift: newShift
+ });
+ return Object.assign({}, state, {
+ spectraList
+ });
+ }
+ return state;
+};
+const selectRefFactor = (state, action) => {
+ const {
+ payload
+ } = action;
+ const {
+ spectraList
+ } = state;
+ if (payload) {
+ const {
+ factor,
+ curveIdx
+ } = payload;
+ const spectra = spectraList[curveIdx];
+ const {
+ shift
+ } = spectra;
+ const newShift = Object.assign({}, shift);
+ newShift.val = factor;
+ spectraList[curveIdx] = Object.assign({}, spectra, {
+ shift: newShift,
+ jcampIdx: curveIdx
+ });
+ return Object.assign({}, state, {
+ spectraList
+ });
+ }
+ return state;
+};
+const cyclicVoltaReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.CYCLIC_VOLTA_METRY.ADD_PAIR_PEAKS:
+ return addPairPeak(state, action);
+ case _action_type.CYCLIC_VOLTA_METRY.REMOVE_PAIR_PEAKS:
+ return removePairPeak(state, action);
+ case _action_type.CYCLIC_VOLTA_METRY.ADD_MAX_PEAK:
+ return addPeak(state, action);
+ case _action_type.CYCLIC_VOLTA_METRY.REMOVE_MAX_PEAK:
+ return removePeak(state, action);
+ case _action_type.CYCLIC_VOLTA_METRY.ADD_MIN_PEAK:
+ return addPeak(state, action, false);
+ case _action_type.CYCLIC_VOLTA_METRY.REMOVE_MIN_PEAK:
+ return removePeak(state, action, false);
+ case _action_type.CYCLIC_VOLTA_METRY.WORK_WITH_MAX_PEAK:
+ return setWorkWithMaxPeak(state, action);
+ case _action_type.CYCLIC_VOLTA_METRY.SELECT_PAIR_PEAK:
+ return selectPairPeak(state, action);
+ case _action_type.CYCLIC_VOLTA_METRY.ADD_PECKER:
+ return addPecker(state, action);
+ case _action_type.CYCLIC_VOLTA_METRY.REMOVE_PECKER:
+ return removePecker(state, action);
+ case _action_type.CYCLIC_VOLTA_METRY.SET_REF:
+ return setRef(state, action);
+ case _action_type.CYCLIC_VOLTA_METRY.SELECT_REF_PEAK:
+ return selectRefPeaks(state, action);
+ case _action_type.CYCLIC_VOLTA_METRY.SET_FACTOR:
+ return selectRefFactor(state, action);
+ case _action_type.CYCLIC_VOLTA_METRY.RESETALL:
+ return Object.assign({}, state, {
+ spectraList: []
+ });
+ case _action_type.CYCLIC_VOLTA_METRY.SET_AREA_VALUE:
+ {
+ const {
+ value
+ } = action.payload;
+ if (value === '') {
+ return Object.assign({}, state, {
+ areaValue: ''
+ });
+ }
+ const areaValue = Number.isFinite(value) ? value : state.areaValue;
+ return Object.assign({}, state, {
+ areaValue
+ });
+ }
+ case _action_type.CYCLIC_VOLTA_METRY.SET_AREA_UNIT:
+ {
+ const {
+ unit
+ } = action.payload;
+ return Object.assign({}, state, {
+ areaUnit: unit
+ });
+ }
+ case _action_type.CYCLIC_VOLTA_METRY.TOGGLE_DENSITY:
+ {
+ return Object.assign({}, state, {
+ useCurrentDensity: !state.useCurrentDensity
+ });
+ }
+ default:
+ return state;
+ }
+};
+var _default = exports.default = cyclicVoltaReducer;
\ No newline at end of file
diff --git a/dist/reducers/reducer_wavelength.js b/dist/reducers/reducer_wavelength.js
new file mode 100644
index 00000000..7c6de7ab
--- /dev/null
+++ b/dist/reducers/reducer_wavelength.js
@@ -0,0 +1,20 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _list_wavelength = require("../constants/list_wavelength");
+var _action_type = require("../constants/action_type");
+/* eslint-disable default-param-last */
+
+const initialState = _list_wavelength.LIST_WAVE_LENGTH[0];
+const wavelengthReducer = (state = initialState, action) => {
+ switch (action.type) {
+ case _action_type.XRD.UPDATE_WAVE_LENGTH:
+ return action.payload;
+ default:
+ return state;
+ }
+};
+var _default = exports.default = wavelengthReducer;
\ No newline at end of file
diff --git a/dist/reducers/undo_redo_config.js b/dist/reducers/undo_redo_config.js
new file mode 100644
index 00000000..7a8cfeaa
--- /dev/null
+++ b/dist/reducers/undo_redo_config.js
@@ -0,0 +1,17 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.undoRedoConfig = exports.undoRedoActions = void 0;
+var _reduxUndo = require("redux-undo");
+var _action_type = require("../constants/action_type");
+const undoRedoActions = exports.undoRedoActions = [_action_type.EDITPEAK.ADD_POSITIVE, _action_type.EDITPEAK.ADD_NEGATIVE, _action_type.EDITPEAK.RM_POSITIVE, _action_type.EDITPEAK.RM_NEGATIVE, _action_type.EDITPEAK.SHIFT, _action_type.EDITPEAK.CLEAR_ALL, _action_type.MANAGER.RESETALL, _action_type.MANAGER.RESETSHIFT, _action_type.MANAGER.RESET_INIT_COMMON, _action_type.MANAGER.RESET_INIT_NMR, _action_type.MANAGER.RESET_INIT_MS, _action_type.MANAGER.RESET_INIT_COMMON_WITH_INTERGATION, _action_type.UI.SWEEP.SELECT_INTEGRATION, _action_type.UI.SWEEP.SELECT_MULTIPLICITY_RDC, _action_type.INTEGRATION.RM_ONE, _action_type.INTEGRATION.SET_REF, _action_type.INTEGRATION.SET_FKR, _action_type.INTEGRATION.RESET_ALL, _action_type.INTEGRATION.CLEAR_ALL, _action_type.MULTIPLICITY.PEAK_RM_BY_PANEL_RDC, _action_type.MULTIPLICITY.PEAK_RM_BY_UI_RDC, _action_type.MULTIPLICITY.PEAK_ADD_BY_UI_RDC, _action_type.MULTIPLICITY.RESET_ONE_RDC, _action_type.MULTIPLICITY.UPDATE_J, _action_type.MULTIPLICITY.TYPE_SELECT_RDC, _action_type.MULTIPLICITY.ONE_CLICK, _action_type.MULTIPLICITY.ONE_CLICK_BY_UI, _action_type.MULTIPLICITY.RESET_ALL_RDC, _action_type.MULTIPLICITY.CLEAR_ALL];
+const undoRedoConfig = exports.undoRedoConfig = {
+ debug: false,
+ limit: 10,
+ ignoreInitialState: true,
+ filter: (0, _reduxUndo.includeAction)(undoRedoActions),
+ clearHistoryType: [_action_type.EDITPEAK.SHIFT, _action_type.EDITPEAK.CLEAR_ALL, _action_type.MANAGER.RESETALL, _action_type.MANAGER.RESETSHIFT, _action_type.MANAGER.RESET_INIT_COMMON, _action_type.MANAGER.RESET_INIT_NMR, _action_type.MANAGER.RESET_INIT_MS, _action_type.MANAGER.RESET_INIT_COMMON_WITH_INTERGATION],
+ neverSkipReducer: [_action_type.EDITPEAK.SHIFT, _action_type.EDITPEAK.CLEAR_ALL, _action_type.MANAGER.RESETALL, _action_type.MANAGER.RESETSHIFT, _action_type.MANAGER.RESET_INIT_COMMON, _action_type.MANAGER.RESET_INIT_NMR, _action_type.MANAGER.RESET_INIT_MS, _action_type.MANAGER.RESET_INIT_COMMON_WITH_INTERGATION]
+};
\ No newline at end of file
diff --git a/dist/sagas/index.js b/dist/sagas/index.js
new file mode 100644
index 00000000..6b9c1884
--- /dev/null
+++ b/dist/sagas/index.js
@@ -0,0 +1,17 @@
+"use strict";
+
+var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = rootSaga;
+var _effects = require("redux-saga/effects");
+var _saga_edit_peak = _interopRequireDefault(require("./saga_edit_peak"));
+var _saga_manager = _interopRequireDefault(require("./saga_manager"));
+var _saga_ui = _interopRequireDefault(require("./saga_ui"));
+var _saga_meta = _interopRequireDefault(require("./saga_meta"));
+var _saga_multiplicity = _interopRequireDefault(require("./saga_multiplicity"));
+var _saga_multi_entities = _interopRequireDefault(require("./saga_multi_entities"));
+function* rootSaga() {
+ yield (0, _effects.all)([..._saga_edit_peak.default, ..._saga_manager.default, ..._saga_ui.default, ..._saga_meta.default, ..._saga_multiplicity.default, ..._saga_multi_entities.default]);
+}
\ No newline at end of file
diff --git a/dist/sagas/saga_edit_peak.js b/dist/sagas/saga_edit_peak.js
new file mode 100644
index 00000000..a68ad59d
--- /dev/null
+++ b/dist/sagas/saga_edit_peak.js
@@ -0,0 +1,75 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _effects = require("redux-saga/effects");
+var _action_type = require("../constants/action_type");
+var _shift = require("../helpers/shift");
+var _list_shift = require("../constants/list_shift");
+const getShift = state => state.shift;
+const getEditPeak = state => state.editPeak.present;
+function* addVirtualFactor(action) {
+ const originShift = yield (0, _effects.select)(getShift);
+ const origEPeak = yield (0, _effects.select)(getEditPeak);
+ const {
+ payload
+ } = action;
+ const {
+ curveIdx
+ } = payload;
+ const {
+ peaks
+ } = origEPeak;
+ let currentOriginPeaks = peaks[curveIdx];
+ if (currentOriginPeaks === false || currentOriginPeaks === undefined) {
+ currentOriginPeaks = {
+ prevOffset: 0,
+ pos: [],
+ neg: []
+ };
+ }
+ let currentOriginShift = originShift.shifts[curveIdx];
+ if (currentOriginShift === false || currentOriginShift === undefined) {
+ const shiftNone = _list_shift.LIST_SHIFT_1H[0];
+ currentOriginShift = {
+ ref: shiftNone,
+ peak: false,
+ enable: true
+ };
+ }
+ const origRef = currentOriginShift.ref;
+ const origApex = currentOriginShift.peak;
+ const {
+ prevOffset,
+ pos,
+ neg
+ } = currentOriginPeaks;
+ const absOffset = (0, _shift.FromManualToOffset)(origRef, origApex);
+ const relOffset = prevOffset - absOffset;
+ const nextPos = (0, _shift.VirtalPts)(pos, relOffset);
+ const nextNeg = (0, _shift.VirtalPts)(neg, relOffset);
+ yield (0, _effects.put)({
+ type: _action_type.EDITPEAK.SHIFT,
+ payload: Object.assign({}, payload, {
+ // eslint-disable-line
+ prevOffset: absOffset,
+ pos: nextPos,
+ neg: nextNeg
+ })
+ });
+}
+const editPeakSagas = [(0, _effects.takeEvery)(_action_type.SHIFT.SET_REF, addVirtualFactor), (0, _effects.takeEvery)(_action_type.SHIFT.SET_PEAK, addVirtualFactor)];
+var _default = exports.default = editPeakSagas;
+/* LOGIC
+ -no po - tg
+ | picked | another | absoffset | prevOffset | relative | newOffset
+-------------------------------------------------------------------
+0 | 40 20 - - - 0
+1 | 180 160 -140 0 140 140
+2 | 80 60 -40 -140 -100 100
+3 | 20 0 +20 -100 -120
+-------------------------------------------------------------------
+
+*/
\ No newline at end of file
diff --git a/dist/sagas/saga_lcms_ui.js b/dist/sagas/saga_lcms_ui.js
new file mode 100644
index 00000000..27b589b2
--- /dev/null
+++ b/dist/sagas/saga_lcms_ui.js
@@ -0,0 +1,85 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.lcmsHandleIntegrationAdd = lcmsHandleIntegrationAdd;
+exports.lcmsHandleIntegrationRm = lcmsHandleIntegrationRm;
+exports.lcmsHandlePeakDelete = lcmsHandlePeakDelete;
+exports.lcmsHandleSelectZoomIn = lcmsHandleSelectZoomIn;
+exports.lcmsHandleSelectZoomReset = lcmsHandleSelectZoomReset;
+var _effects = require("redux-saga/effects");
+var _action_type = require("../constants/action_type");
+function* lcmsHandleSelectZoomIn({
+ payload,
+ zoom
+}) {
+ const {
+ graphIndex
+ } = zoom;
+ let lcmsSyncX;
+ if ((graphIndex === 0 || graphIndex === 1) && payload?.xExtent) {
+ lcmsSyncX = graphIndex === 0 ? 1 : 0;
+ }
+ yield (0, _effects.put)({
+ type: _action_type.UI.SWEEP.SELECT_ZOOMIN,
+ payload: {
+ graphIndex,
+ zoomValue: payload,
+ ...(lcmsSyncX != null ? {
+ lcmsSyncX
+ } : {})
+ }
+ });
+}
+function* lcmsHandleSelectZoomReset() {
+ yield (0, _effects.put)({
+ type: _action_type.UI.SWEEP.SELECT_ZOOMRESET,
+ payload: {
+ graphIndex: 0
+ }
+ });
+ yield (0, _effects.put)({
+ type: _action_type.UI.SWEEP.SELECT_ZOOMRESET,
+ payload: {
+ graphIndex: 1
+ }
+ });
+}
+function* lcmsHandleIntegrationAdd({
+ uvvis,
+ payload
+}) {
+ yield (0, _effects.put)({
+ type: _action_type.HPLC_MS.UPDATE_HPLCMS_INTEGRATIONS,
+ payload: {
+ spectrumId: uvvis.selectedWaveLength,
+ integration: payload
+ }
+ });
+}
+function* lcmsHandlePeakDelete({
+ uvvis,
+ payload
+}) {
+ yield (0, _effects.put)({
+ type: _action_type.HPLC_MS.REMOVE_HPLCMS_PEAK,
+ payload: {
+ spectrumId: uvvis.selectedWaveLength,
+ peak: payload
+ }
+ });
+}
+function* lcmsHandleIntegrationRm({
+ uvvis,
+ payload
+}) {
+ yield (0, _effects.put)({
+ type: _action_type.HPLC_MS.UPDATE_HPLCMS_INTEGRATIONS,
+ payload: {
+ spectrumId: uvvis.selectedWaveLength,
+ integration: payload,
+ remove: true
+ }
+ });
+}
\ No newline at end of file
diff --git a/dist/sagas/saga_manager.js b/dist/sagas/saga_manager.js
new file mode 100644
index 00000000..e87aec57
--- /dev/null
+++ b/dist/sagas/saga_manager.js
@@ -0,0 +1,97 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _effects = require("redux-saga/effects");
+var _action_type = require("../constants/action_type");
+const getLayout = state => state.layout;
+const getCurveSt = state => state.curve;
+const getIntegrationSt = state => state.integration.present;
+function* resetShift(action) {
+ const curveSt = yield (0, _effects.select)(getCurveSt);
+ const layout = yield (0, _effects.select)(getLayout);
+ const {
+ payload
+ } = action;
+ const {
+ curveIdx,
+ listCurves
+ } = curveSt;
+ const numberOfCurve = listCurves.length;
+ yield (0, _effects.put)({
+ type: _action_type.MANAGER.RESETSHIFT,
+ payload: Object.assign(
+ // eslint-disable-line
+ {}, payload, {
+ layout,
+ curvesInfo: {
+ isMultiCurve: numberOfCurve > 0,
+ curveIdx,
+ numberOfCurve
+ }
+ })
+ });
+}
+function* resetInitNmr(action) {
+ const curveSt = yield (0, _effects.select)(getCurveSt);
+ const integationSt = yield (0, _effects.select)(getIntegrationSt);
+ const {
+ curveIdx
+ } = curveSt;
+ const {
+ integration,
+ simulation
+ } = action.payload;
+ const {
+ integrations
+ } = integationSt;
+ const newArrIntegration = [...integrations];
+ newArrIntegration[curveIdx] = integration;
+ const payload = Object.assign({}, integationSt, {
+ integrations: newArrIntegration,
+ selectedIdx: curveIdx
+ }); // eslint-disable-line
+
+ if (integration) {
+ yield (0, _effects.put)({
+ type: _action_type.INTEGRATION.RESET_ALL_RDC,
+ payload
+ });
+ }
+ if (simulation) {
+ yield (0, _effects.put)({
+ type: _action_type.SIMULATION.RESET_ALL_RDC,
+ payload: simulation
+ });
+ }
+}
+function* resetInitCommonWithIntergation(action) {
+ const curveSt = yield (0, _effects.select)(getCurveSt);
+ const integationSt = yield (0, _effects.select)(getIntegrationSt);
+ const {
+ curveIdx
+ } = curveSt;
+ const {
+ integration
+ } = action.payload;
+ const {
+ integrations
+ } = integationSt;
+ const newArrIntegration = [...integrations];
+ newArrIntegration[curveIdx] = integration;
+ const payload = Object.assign({}, integationSt, {
+ integrations: newArrIntegration,
+ selectedIdx: curveIdx
+ }); // eslint-disable-line
+
+ if (integration) {
+ yield (0, _effects.put)({
+ type: _action_type.INTEGRATION.RESET_ALL_RDC,
+ payload
+ });
+ }
+}
+const managerSagas = [(0, _effects.takeEvery)(_action_type.MANAGER.RESETALL, resetShift), (0, _effects.takeEvery)(_action_type.MANAGER.RESET_INIT_NMR, resetInitNmr), (0, _effects.takeEvery)(_action_type.MANAGER.RESET_INIT_COMMON_WITH_INTERGATION, resetInitCommonWithIntergation)];
+var _default = exports.default = managerSagas;
\ No newline at end of file
diff --git a/dist/sagas/saga_meta.js b/dist/sagas/saga_meta.js
new file mode 100644
index 00000000..6b3be549
--- /dev/null
+++ b/dist/sagas/saga_meta.js
@@ -0,0 +1,44 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _effects = require("redux-saga/effects");
+var _action_type = require("../constants/action_type");
+var _peakInterval = require("../third_party/peakInterval");
+function* updateMetaPeaks(action) {
+ const {
+ payload
+ } = action;
+ const {
+ intervalL,
+ intervalR
+ } = (0, _peakInterval.getPeakIntervals)(payload);
+ const {
+ observeFrequency,
+ data
+ } = payload.spectra[0];
+ const deltaX = Math.abs(data[0].x[0] - data[0].x[1]);
+ yield (0, _effects.put)({
+ type: _action_type.META.UPDATE_PEAKS_RDC,
+ payload: {
+ peaks: {
+ intervalL,
+ intervalR,
+ observeFrequency,
+ deltaX
+ }
+ }
+ });
+}
+function* updateMetaData(action) {
+ yield (0, _effects.put)({
+ type: _action_type.META.UPDATE_META_DATA_RDC,
+ payload: {
+ dscMetaData: action.payload
+ }
+ });
+}
+const metaSagas = [(0, _effects.takeEvery)(_action_type.META.UPDATE_PEAKS, updateMetaPeaks), (0, _effects.takeEvery)(_action_type.META.UPDATE_META_DATA, updateMetaData)];
+var _default = exports.default = metaSagas;
\ No newline at end of file
diff --git a/dist/sagas/saga_multi_entities.js b/dist/sagas/saga_multi_entities.js
new file mode 100644
index 00000000..ee648abd
--- /dev/null
+++ b/dist/sagas/saga_multi_entities.js
@@ -0,0 +1,234 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _effects = require("redux-saga/effects");
+var _action_type = require("../constants/action_type");
+var _list_layout = require("../constants/list_layout");
+/* eslint-disable no-plusplus */
+
+const getLayoutSt = state => state.layout;
+const getCurveSt = state => state.curve;
+const getIntegrationSt = state => state.integration.present;
+const getMultiplicitySt = state => state.multiplicity.present;
+function getMaxMinPeak(curve) {
+ return curve.maxminPeak;
+}
+function* setCyclicVoltametry(action) {
+ // eslint-disable-line
+ const curveSt = yield (0, _effects.select)(getCurveSt);
+ const {
+ listCurves
+ } = curveSt;
+ if (listCurves) {
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.RESETALL,
+ payload: null
+ });
+ const numberOfCurves = listCurves.length;
+ if (numberOfCurves <= 0) {
+ return;
+ }
+ const firstCurve = listCurves[0];
+ const {
+ layout
+ } = firstCurve;
+ if (layout !== _list_layout.LIST_LAYOUT.CYCLIC_VOLTAMMETRY) {
+ return;
+ }
+ const cvSt = yield (0, _effects.select)(state => state.cyclicvolta);
+ const {
+ feature
+ } = firstCurve;
+ if (feature) {
+ const {
+ weAreaValue,
+ weAreaUnit,
+ currentMode
+ } = feature;
+ if (typeof weAreaUnit === 'string' && weAreaUnit.length > 0) {
+ const unit = weAreaUnit.replace('^2', '²');
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.SET_AREA_UNIT,
+ payload: {
+ unit
+ }
+ });
+ } else {
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.SET_AREA_UNIT,
+ payload: {
+ unit: 'cm²'
+ }
+ });
+ }
+ if (weAreaValue !== undefined && weAreaValue !== null) {
+ let numeric = null;
+ if (typeof weAreaValue === 'string') {
+ const parsed = parseFloat(weAreaValue);
+ if (!Number.isNaN(parsed)) numeric = parsed;
+ } else if (Number.isFinite(weAreaValue)) {
+ numeric = weAreaValue;
+ }
+ if (Number.isFinite(numeric)) {
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.SET_AREA_VALUE,
+ payload: {
+ value: numeric
+ }
+ });
+ } else {
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.SET_AREA_VALUE,
+ payload: {
+ value: 1.0
+ }
+ });
+ }
+ }
+ if (typeof currentMode === 'string' && currentMode.length > 0) {
+ const wantDensity = currentMode.toUpperCase() === 'DENSITY';
+ if (!!cvSt.useCurrentDensity !== wantDensity) {
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.TOGGLE_DENSITY,
+ payload: null
+ });
+ }
+ }
+ }
+ for (let index = 0; index < listCurves.length; index++) {
+ const curve = listCurves[index];
+ const maxminPeak = getMaxMinPeak(curve);
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.ADD_PAIR_PEAKS,
+ payload: index
+ });
+ for (let pidx = 0; pidx < maxminPeak.max.length; pidx++) {
+ const maxPeak = maxminPeak.max[pidx];
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.ADD_MAX_PEAK,
+ payload: {
+ peak: maxPeak,
+ index: pidx,
+ jcampIdx: index
+ }
+ });
+ const minPeak = maxminPeak.min[pidx];
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.ADD_MIN_PEAK,
+ payload: {
+ peak: minPeak,
+ index: pidx,
+ jcampIdx: index
+ }
+ });
+ const pecker = maxminPeak.pecker[pidx];
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.ADD_PECKER,
+ payload: {
+ peak: pecker,
+ index: pidx,
+ jcampIdx: index
+ }
+ });
+ }
+ const {
+ refIndex
+ } = maxminPeak;
+ if (refIndex > -1) {
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.SELECT_REF_PEAK,
+ payload: {
+ index: refIndex,
+ jcampIdx: index,
+ checked: true
+ }
+ });
+ }
+ }
+ }
+}
+function* setCyclicVoltametryRef(action) {
+ // eslint-disable-line
+ const layoutSt = yield (0, _effects.select)(getLayoutSt);
+ if (layoutSt !== _list_layout.LIST_LAYOUT.CYCLIC_VOLTAMMETRY) {
+ return;
+ }
+ const curveSt = yield (0, _effects.select)(getCurveSt);
+ const {
+ curveIdx
+ } = curveSt;
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.SET_REF,
+ payload: {
+ jcampIdx: curveIdx
+ }
+ });
+}
+function* setInitIntegrations(action) {
+ // eslint-disable-line
+ const curveSt = yield (0, _effects.select)(getCurveSt);
+ const {
+ listCurves
+ } = curveSt;
+ if (listCurves) {
+ for (let index = 0; index < listCurves.length; index++) {
+ const integationSt = yield (0, _effects.select)(getIntegrationSt);
+ const multiplicitySt = yield (0, _effects.select)(getMultiplicitySt);
+ const curve = listCurves[index];
+ const {
+ integration,
+ multiplicity,
+ simulation
+ } = curve;
+ if (integration) {
+ const {
+ integrations
+ } = integationSt;
+ const newArrIntegration = [...integrations];
+ if (index < newArrIntegration.length) {
+ newArrIntegration[index] = integration;
+ } else {
+ newArrIntegration.push(integration);
+ }
+ const payload = Object.assign({}, integationSt, {
+ integrations: newArrIntegration,
+ selectedIdx: index
+ }); // eslint-disable-line
+ yield (0, _effects.put)({
+ type: _action_type.INTEGRATION.RESET_ALL_RDC,
+ payload
+ });
+ }
+ if (multiplicity) {
+ const {
+ multiplicities
+ } = multiplicitySt;
+ const newArrMultiplicities = [...multiplicities];
+ if (index < newArrMultiplicities.length) {
+ newArrMultiplicities[index] = multiplicity;
+ } else {
+ newArrMultiplicities.push(multiplicity);
+ }
+ const payload = Object.assign({}, multiplicitySt, {
+ multiplicities: newArrMultiplicities,
+ selectedIdx: index
+ }); // eslint-disable-line
+ yield (0, _effects.put)({
+ type: _action_type.MULTIPLICITY.RESET_ALL_RDC,
+ payload
+ });
+ }
+ if (simulation) {
+ yield (0, _effects.put)({
+ type: _action_type.SIMULATION.RESET_ALL_RDC,
+ payload: simulation
+ });
+ }
+ }
+ }
+}
+const multiEntitiesSagas = [(0, _effects.takeEvery)(_action_type.CURVE.SET_ALL_CURVES, setCyclicVoltametry), (0, _effects.takeEvery)(_action_type.CURVE.SET_ALL_CURVES, setInitIntegrations), (0, _effects.takeEvery)(_action_type.CYCLIC_VOLTA_METRY.SET_FACTOR, setCyclicVoltametryRef)];
+var _default = exports.default = multiEntitiesSagas;
\ No newline at end of file
diff --git a/dist/sagas/saga_multiplicity.js b/dist/sagas/saga_multiplicity.js
new file mode 100644
index 00000000..56645954
--- /dev/null
+++ b/dist/sagas/saga_multiplicity.js
@@ -0,0 +1,378 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+var _effects = require("redux-saga/effects");
+var _action_type = require("../constants/action_type");
+var _multiplicity_calc = require("../helpers/multiplicity_calc");
+var _multiplicity_manual = require("../helpers/multiplicity_manual");
+const getMetaSt = state => state.meta;
+const getCurveSt = state => state.curve;
+const getMultiplicitySt = state => state.multiplicity.present;
+function* selectMpy(action) {
+ const metaSt = yield (0, _effects.select)(getMetaSt);
+ const mpySt = yield (0, _effects.select)(getMultiplicitySt);
+ const {
+ newData,
+ curveIdx
+ } = action.payload;
+ const {
+ multiplicities
+ } = mpySt;
+ let selectedMulti = multiplicities[curveIdx];
+ if (selectedMulti === false || selectedMulti === undefined) {
+ selectedMulti = {
+ stack: [],
+ shift: 0,
+ smExtext: false,
+ edited: false
+ };
+ }
+ const {
+ xExtent,
+ yExtent,
+ dataPks
+ } = newData;
+ const {
+ shift,
+ stack
+ } = selectedMulti;
+ const {
+ xL,
+ xU
+ } = xExtent;
+ const {
+ yL,
+ yU
+ } = yExtent;
+ let peaks = dataPks.filter(p => xL <= p.x && p.x <= xU && yL <= p.y && p.y <= yU);
+ peaks = peaks.map(pk => ({
+ x: pk.x + shift,
+ y: pk.y
+ }));
+ const newXExtemt = {
+ xL: xL + shift,
+ xU: xU + shift
+ };
+ const coupling = (0, _multiplicity_calc.calcMpyCoup)(peaks, metaSt);
+ const m = {
+ peaks,
+ xExtent: newXExtemt,
+ yExtent,
+ mpyType: coupling.type,
+ js: coupling.js
+ };
+ const newStack = [...stack, m];
+ const newSelectedMulti = Object.assign(
+ // eslint-disable-line
+ {}, selectedMulti, {
+ stack: newStack,
+ smExtext: newXExtemt
+ });
+ const newMultiplicities = [...multiplicities];
+ newMultiplicities[curveIdx] = newSelectedMulti;
+ const payload = Object.assign(
+ // eslint-disable-line
+ {}, mpySt, {
+ multiplicities: newMultiplicities,
+ selectedIdx: curveIdx
+ });
+ yield (0, _effects.put)({
+ type: _action_type.UI.SWEEP.SELECT_MULTIPLICITY_RDC,
+ payload
+ });
+}
+function* addUiPeakToStack(action) {
+ const metaSt = yield (0, _effects.select)(getMetaSt);
+ const mpySt = yield (0, _effects.select)(getMultiplicitySt);
+ const curveSt = yield (0, _effects.select)(getCurveSt);
+ const {
+ curveIdx
+ } = curveSt;
+ const {
+ multiplicities
+ } = mpySt;
+ const selectedMulti = multiplicities[curveIdx];
+ const {
+ shift,
+ stack,
+ smExtext
+ } = selectedMulti;
+ let {
+ x,
+ y
+ } = action.payload; // eslint-disable-line
+ if (!x || !y) return;
+ x += shift;
+ const newPeak = {
+ x,
+ y
+ };
+ const {
+ xL,
+ xU
+ } = smExtext;
+ if (x < xL || xU < x) return;
+ let isDuplicate = false;
+ const newStack = stack.map(k => {
+ if (k.xExtent.xL === xL && k.xExtent.xU === xU) {
+ const existXs = k.peaks.map(pk => pk.x);
+ if (existXs.indexOf(newPeak.x) >= 0) {
+ isDuplicate = true;
+ return k;
+ }
+ const newPks = [...k.peaks, newPeak];
+ const coupling = (0, _multiplicity_calc.calcMpyCoup)(newPks, metaSt);
+ return Object.assign(
+ // eslint-disable-line
+ {}, k, {
+ peaks: newPks,
+ mpyType: coupling.type,
+ js: coupling.js
+ });
+ }
+ return k;
+ });
+ if (isDuplicate) return;
+ const newSelectedMulti = Object.assign({}, selectedMulti, {
+ stack: newStack
+ }); // eslint-disable-line
+ const newMultiplicities = [...multiplicities];
+ newMultiplicities[curveIdx] = newSelectedMulti;
+ const payload = Object.assign({}, mpySt, {
+ multiplicities: newMultiplicities
+ }); // eslint-disable-line
+
+ yield (0, _effects.put)({
+ type: _action_type.MULTIPLICITY.PEAK_ADD_BY_UI_RDC,
+ payload
+ });
+}
+const rmPeakFromStack = (action, metaSt, mpySt, curveIdx = 0) => {
+ const {
+ peak,
+ xExtent
+ } = action.payload;
+ const {
+ multiplicities
+ } = mpySt;
+ const selectedMulti = multiplicities[curveIdx];
+ const {
+ stack
+ } = selectedMulti;
+ let newStack = stack.map(k => {
+ if (k.xExtent.xL === xExtent.xL && k.xExtent.xU === xExtent.xU) {
+ const newPks = k.peaks.filter(pk => pk.x !== peak.x);
+ const coupling = (0, _multiplicity_calc.calcMpyCoup)(newPks, metaSt);
+ return Object.assign(
+ // eslint-disable-line
+ {}, k, {
+ peaks: newPks,
+ mpyType: coupling.type,
+ js: coupling.js
+ });
+ }
+ return k;
+ });
+ newStack = newStack.filter(k => k.peaks.length !== 0);
+ if (newStack.length === 0) {
+ const newSelectedMulti = Object.assign({}, selectedMulti, {
+ stack: newStack,
+ smExtext: false
+ }); // eslint-disable-line
+ multiplicities[curveIdx] = newSelectedMulti;
+ return Object.assign({}, mpySt, {
+ multiplicities
+ }); // eslint-disable-line
+ }
+ const noSmExtext = newStack.map(k => k.xExtent.xL === xExtent.xL && k.xExtent.xU === xExtent.xU ? 1 : 0).reduce((a, s) => a + s) === 0;
+ const newSmExtext = noSmExtext ? newStack[0].xExtent : xExtent;
+ const newSelectedMulti = Object.assign({}, selectedMulti, {
+ stack: newStack,
+ smExtext: newSmExtext
+ }); // eslint-disable-line
+ const newMultiplicities = [...multiplicities];
+ newMultiplicities[curveIdx] = newSelectedMulti;
+ return Object.assign({}, mpySt, {
+ multiplicities: newMultiplicities
+ }); // eslint-disable-line
+};
+function* rmPanelPeakFromStack(action) {
+ const metaSt = yield (0, _effects.select)(getMetaSt);
+ const mpySt = yield (0, _effects.select)(getMultiplicitySt);
+ const curveSt = yield (0, _effects.select)(getCurveSt);
+ const {
+ curveIdx
+ } = curveSt;
+ const payload = rmPeakFromStack(action, metaSt, mpySt, curveIdx);
+ yield (0, _effects.put)({
+ type: _action_type.MULTIPLICITY.PEAK_RM_BY_PANEL_RDC,
+ payload
+ });
+}
+function* rmUiPeakFromStack(action) {
+ const metaSt = yield (0, _effects.select)(getMetaSt);
+ const mpySt = yield (0, _effects.select)(getMultiplicitySt);
+ const curveSt = yield (0, _effects.select)(getCurveSt);
+ const {
+ curveIdx
+ } = curveSt;
+ const {
+ multiplicities
+ } = mpySt;
+ const selectedMulti = multiplicities[curveIdx];
+ const peak = action.payload;
+ const xExtent = selectedMulti.smExtext;
+ const newAction = Object.assign({}, action, {
+ payload: {
+ peak,
+ xExtent
+ }
+ }); // eslint-disable-line
+
+ const payload = rmPeakFromStack(newAction, metaSt, mpySt, curveIdx);
+ yield (0, _effects.put)({
+ type: _action_type.MULTIPLICITY.PEAK_RM_BY_UI_RDC,
+ payload
+ });
+}
+function* resetInitNmr(action) {
+ const {
+ multiplicity
+ } = action.payload;
+ const curveSt = yield (0, _effects.select)(getCurveSt);
+ const mpySt = yield (0, _effects.select)(getMultiplicitySt);
+ const {
+ curveIdx
+ } = curveSt;
+ const {
+ multiplicities
+ } = mpySt;
+ const newMultiplicities = [...multiplicities];
+ newMultiplicities[curveIdx] = multiplicity;
+ const payload = Object.assign({}, mpySt, {
+ multiplicities: newMultiplicities,
+ selectedIdx: curveIdx
+ }); // eslint-disable-line
+
+ if (multiplicity) {
+ yield (0, _effects.put)({
+ type: _action_type.MULTIPLICITY.RESET_ALL_RDC,
+ payload
+ });
+ }
+ // const metaSt = yield select(getMetaSt);
+ // const mpySt = yield select(getMultiplicitySt);
+
+ // if (!multiplicity) {
+ // yield put({
+ // type: MULTIPLICITY.RESET_ALL_RDC,
+ // payload: mpySt,
+ // });
+ // }
+
+ // const { stack } = multiplicity;
+ // const newStack = stack.map((k) => {
+ // const { peaks } = k;
+ // const coupling = calcMpyCoup(peaks, metaSt);
+ // return Object.assign(
+ // {},
+ // k,
+ // {
+ // peaks,
+ // mpyType: coupling.type,
+ // js: coupling.js,
+ // },
+ // );
+ // });
+ // const payload = Object.assign({}, mpySt, { stack: newStack });
+ // yield put({
+ // type: MULTIPLICITY.RESET_ALL_RDC,
+ // payload,
+ // });
+}
+function* resetOne(action) {
+ const xExtent = action.payload;
+ const metaSt = yield (0, _effects.select)(getMetaSt);
+ const mpySt = yield (0, _effects.select)(getMultiplicitySt);
+ const curveSt = yield (0, _effects.select)(getCurveSt);
+ const {
+ curveIdx
+ } = curveSt;
+ const {
+ multiplicities
+ } = mpySt;
+ const selectedMulti = multiplicities[curveIdx];
+ const {
+ stack
+ } = selectedMulti;
+ const newStack = stack.map(k => {
+ if (k.xExtent.xL === xExtent.xL && k.xExtent.xU === xExtent.xU) {
+ const {
+ peaks
+ } = k;
+ const coupling = (0, _multiplicity_calc.calcMpyCoup)(peaks, metaSt);
+ return Object.assign(
+ // eslint-disable-line
+ {}, k, {
+ peaks,
+ mpyType: coupling.type,
+ js: coupling.js
+ });
+ }
+ return k;
+ });
+ const newSelectedMulti = Object.assign({}, selectedMulti, {
+ stack: newStack
+ }); // eslint-disable-line
+ const newMultiplicities = [...multiplicities];
+ newMultiplicities[curveIdx] = newSelectedMulti;
+ const payload = Object.assign({}, mpySt, {
+ multiplicities: newMultiplicities
+ }); // eslint-disable-line
+ yield (0, _effects.put)({
+ type: _action_type.MULTIPLICITY.RESET_ONE_RDC,
+ payload
+ });
+}
+function* selectMpyType(action) {
+ const mpySt = yield (0, _effects.select)(getMultiplicitySt);
+ const metaSt = yield (0, _effects.select)(getMetaSt);
+ const curveSt = yield (0, _effects.select)(getCurveSt);
+ const {
+ curveIdx
+ } = curveSt;
+ const {
+ multiplicities
+ } = mpySt;
+ const selectedMulti = multiplicities[curveIdx];
+ const {
+ mpyType,
+ xExtent
+ } = action.payload;
+ const {
+ stack
+ } = selectedMulti;
+ const newStack = stack.map(k => {
+ const isTargetStack = k.xExtent.xL === xExtent.xL && k.xExtent.xU === xExtent.xU;
+ if (isTargetStack) return (0, _multiplicity_manual.calcMpyManual)(k, mpyType, metaSt);
+ return k;
+ });
+ const newSelectedMulti = Object.assign({}, selectedMulti, {
+ stack: newStack
+ }); // eslint-disable-line
+ const newMultiplicities = [...multiplicities];
+ newMultiplicities[curveIdx] = newSelectedMulti;
+ const payload = Object.assign({}, mpySt, {
+ multiplicities: newMultiplicities
+ }); // eslint-disable-line
+
+ yield (0, _effects.put)({
+ type: _action_type.MULTIPLICITY.TYPE_SELECT_RDC,
+ payload
+ });
+}
+const multiplicitySagas = [(0, _effects.takeEvery)(_action_type.UI.SWEEP.SELECT_MULTIPLICITY, selectMpy), (0, _effects.takeEvery)(_action_type.MULTIPLICITY.PEAK_ADD_BY_UI_SAG, addUiPeakToStack), (0, _effects.takeEvery)(_action_type.MULTIPLICITY.PEAK_RM_BY_PANEL, rmPanelPeakFromStack), (0, _effects.takeEvery)(_action_type.MULTIPLICITY.PEAK_RM_BY_UI, rmUiPeakFromStack), (0, _effects.takeEvery)(_action_type.MULTIPLICITY.TYPE_SELECT, selectMpyType), (0, _effects.takeEvery)(_action_type.MULTIPLICITY.RESET_ONE, resetOne), (0, _effects.takeEvery)(_action_type.MANAGER.RESET_INIT_NMR, resetInitNmr)];
+var _default = exports.default = multiplicitySagas;
\ No newline at end of file
diff --git a/dist/sagas/saga_ui.js b/dist/sagas/saga_ui.js
new file mode 100644
index 00000000..4a6a3772
--- /dev/null
+++ b/dist/sagas/saga_ui.js
@@ -0,0 +1,414 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.shouldDisplayLcmsSubViewerAt = exports.default = void 0;
+var _effects = require("redux-saga/effects");
+var _action_type = require("../constants/action_type");
+var _list_ui = require("../constants/list_ui");
+var _list_layout = require("../constants/list_layout");
+var _list_graph = require("../constants/list_graph");
+var _saga_lcms_ui = require("./saga_lcms_ui");
+const getUiState = state => state.ui;
+const getCurveState = state => state.curve;
+const getHplcMsState = state => state.hplcMs;
+const getSubViewZoomActionType = () => _action_type.UI.SWEEP.SELECT_ZOOMIN_SUBVIEW || _action_type.UI.SWEEP.SELECT_ZOOMIN;
+const calcPeaks = payload => {
+ const {
+ xExtent,
+ yExtent,
+ dataPks
+ } = payload;
+ if (!dataPks) return [];
+ const {
+ xL,
+ xU
+ } = xExtent;
+ const {
+ yL,
+ yU
+ } = yExtent;
+ const peaks = dataPks.filter(p => xL <= p.x && p.x <= xU && yL <= p.y && p.y <= yU);
+ return peaks;
+};
+const getLayoutState = state => state.layout;
+function* selectUiSweep(action) {
+ const uiState = yield (0, _effects.select)(getUiState);
+ const {
+ sweepType,
+ zoom
+ } = uiState;
+ const {
+ payload
+ } = action;
+ const curveState = yield (0, _effects.select)(getCurveState);
+ const {
+ curveIdx
+ } = curveState;
+ const hplcMsState = yield (0, _effects.select)(getHplcMsState);
+ const {
+ uvvis
+ } = hplcMsState;
+ const layoutState = yield (0, _effects.select)(getLayoutState);
+ switch (sweepType) {
+ case _list_ui.LIST_UI_SWEEP_TYPE.ZOOMIN:
+ if (layoutState === _list_layout.LIST_LAYOUT.LC_MS && uvvis.listWaveLength) {
+ yield* (0, _saga_lcms_ui.lcmsHandleSelectZoomIn)({
+ payload,
+ zoom
+ });
+ } else {
+ yield (0, _effects.put)({
+ type: _action_type.UI.SWEEP.SELECT_ZOOMIN,
+ payload
+ });
+ }
+ break;
+ case _list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET:
+ if (layoutState === _list_layout.LIST_LAYOUT.LC_MS && (payload?.graphIndex === 0 || payload?.graphIndex === 1)) {
+ yield* (0, _saga_lcms_ui.lcmsHandleSelectZoomReset)();
+ } else {
+ yield (0, _effects.put)({
+ type: _action_type.UI.SWEEP.SELECT_ZOOMRESET,
+ payload
+ });
+ }
+ break;
+ case _list_ui.LIST_UI_SWEEP_TYPE.INTEGRATION_ADD:
+ {
+ if (uvvis.selectedWaveLength && layoutState === _list_layout.LIST_LAYOUT.LC_MS) {
+ yield* (0, _saga_lcms_ui.lcmsHandleIntegrationAdd)({
+ uvvis,
+ payload
+ });
+ } else {
+ yield (0, _effects.put)({
+ type: _action_type.UI.SWEEP.SELECT_INTEGRATION,
+ payload: {
+ newData: payload,
+ curveIdx
+ }
+ });
+ }
+ break;
+ }
+ case _list_ui.LIST_UI_SWEEP_TYPE.MULTIPLICITY_SWEEP_ADD:
+ {
+ const peaks = calcPeaks(payload); // eslint-disable-line
+ if (peaks.length === 0) {
+ break;
+ }
+ const newPayload = {
+ ...payload,
+ peaks
+ }; // eslint-disable-line
+
+ yield (0, _effects.put)({
+ type: _action_type.UI.SWEEP.SELECT_INTEGRATION,
+ payload: {
+ newData: newPayload,
+ curveIdx
+ }
+ });
+ yield (0, _effects.put)({
+ type: _action_type.UI.SWEEP.SELECT_MULTIPLICITY,
+ payload: {
+ newData: newPayload,
+ curveIdx
+ }
+ });
+ break;
+ }
+ default:
+ break;
+ }
+ return null;
+}
+function* scrollUiWheel(action) {
+ const layoutState = yield (0, _effects.select)(getLayoutState);
+ const {
+ payload
+ } = action;
+ if (!payload?.xExtent || !payload?.yExtent) return;
+ const {
+ xExtent,
+ yExtent,
+ direction,
+ brushClass
+ } = payload;
+ const {
+ yL,
+ yU
+ } = yExtent;
+ const [yeL, yeU] = [yL + (yU - yL) * 0.1, yU - (yU - yL) * 0.1];
+ const scale = direction ? 0.8 : 1.25;
+ let nextExtent = {
+ xExtent: false,
+ yExtent: false
+ };
+ let [nyeL, nyeU, h, nytL, nytU] = [0, 1, 1, 0, 1];
+ switch (layoutState) {
+ case _list_layout.LIST_LAYOUT.IR:
+ case _list_layout.LIST_LAYOUT.RAMAN:
+ [nyeL, nyeU] = [yeL + (yeU - yeL) * (1 - scale), yeU];
+ h = nyeU - nyeL;
+ [nytL, nytU] = [nyeL - 0.125 * h, nyeU + 0.125 * h];
+ nextExtent = {
+ xExtent,
+ yExtent: {
+ yL: nytL,
+ yU: nytU
+ }
+ };
+ break;
+ case _list_layout.LIST_LAYOUT.MS:
+ [nyeL, nyeU] = [0, yeL + (yeU - yeL) * scale];
+ h = nyeU - nyeL;
+ [nytL, nytU] = [nyeL - 0.125 * h, nyeU + 0.125 * h];
+ nextExtent = {
+ xExtent,
+ yExtent: {
+ yL: nytL,
+ yU: nytU
+ }
+ };
+ break;
+ case _list_layout.LIST_LAYOUT.UVVIS:
+ case _list_layout.LIST_LAYOUT.HPLC_UVVIS:
+ case _list_layout.LIST_LAYOUT.TGA:
+ case _list_layout.LIST_LAYOUT.DSC:
+ case _list_layout.LIST_LAYOUT.XRD:
+ default:
+ [nyeL, nyeU] = [yeL, yeL + (yeU - yeL) * scale];
+ h = nyeU - nyeL;
+ [nytL, nytU] = [nyeL - 0.125 * h, nyeU + 0.125 * h];
+ nextExtent = {
+ xExtent,
+ yExtent: {
+ yL: nytL,
+ yU: nytU
+ }
+ };
+ break;
+ }
+ if (brushClass === `.${_list_graph.LIST_BRUSH_SVG_GRAPH.RECT}`) {
+ yield (0, _effects.put)({
+ type: getSubViewZoomActionType(),
+ payload: nextExtent
+ });
+ } else {
+ yield (0, _effects.put)({
+ type: _action_type.UI.SWEEP.SELECT_ZOOMIN,
+ payload: nextExtent
+ });
+ }
+}
+const getUiSweepType = state => state.ui.sweepType;
+const shouldDisplayLcmsSubViewerAt = ({
+ isLcmsLayout,
+ payload,
+ sourceHint,
+ uiSweepType
+}) => isLcmsLayout && sourceHint === 'lcms_tic' && Number.isFinite(payload?.x) && [_list_ui.LIST_UI_SWEEP_TYPE.ZOOMIN, _list_ui.LIST_UI_SWEEP_TYPE.ZOOMRESET, _list_ui.LIST_UI_SWEEP_TYPE.PEAK_GROUP_SELECT].includes(uiSweepType);
+exports.shouldDisplayLcmsSubViewerAt = shouldDisplayLcmsSubViewerAt;
+function* clickUiTarget(action) {
+ const {
+ payload,
+ onPeak,
+ voltammetryPeakIdx,
+ onPecker,
+ sourceHint
+ } = action;
+ const uiSweepType = yield (0, _effects.select)(getUiSweepType);
+ const curveState = yield (0, _effects.select)(getCurveState);
+ const {
+ curveIdx
+ } = curveState;
+ const hplcMsState = yield (0, _effects.select)(getHplcMsState);
+ const {
+ uvvis
+ } = hplcMsState;
+ const isLcmsLayout = (yield (0, _effects.select)(getLayoutState)) === _list_layout.LIST_LAYOUT.LC_MS;
+ if (shouldDisplayLcmsSubViewerAt({
+ isLcmsLayout,
+ payload,
+ sourceHint,
+ uiSweepType
+ })) {
+ yield (0, _effects.put)({
+ type: _action_type.UI.SUB_VIEWER.DISPLAY_VIEWER_AT,
+ payload
+ });
+ return;
+ }
+ if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.PEAK_ADD && !onPeak) {
+ const spectrumId = hplcMsState?.uvvis?.selectedWaveLength;
+ if (isLcmsLayout && spectrumId == null) return;
+ const currentPeaks = hplcMsState?.uvvis?.currentSpectrum?.peaks || [];
+ const updatedPeaks = [...currentPeaks, payload];
+ yield (0, _effects.put)({
+ type: _action_type.HPLC_MS.UPDATE_HPLCMS_PEAKS,
+ payload: {
+ spectrumId,
+ peaks: updatedPeaks
+ }
+ });
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.PEAK_DELETE && onPeak) {
+ if (isLcmsLayout && uvvis.selectedWaveLength) {
+ yield* (0, _saga_lcms_ui.lcmsHandlePeakDelete)({
+ uvvis,
+ payload
+ });
+ } else {
+ yield (0, _effects.put)({
+ type: _action_type.EDITPEAK.ADD_NEGATIVE,
+ payload: {
+ dataToAdd: payload,
+ curveIdx
+ }
+ });
+ }
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.ANCHOR_SHIFT && onPeak) {
+ yield (0, _effects.put)({
+ type: _action_type.SHIFT.SET_PEAK,
+ payload: {
+ dataToSet: payload,
+ curveIdx
+ }
+ });
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.INTEGRATION_RM && onPeak) {
+ if (uvvis.selectedWaveLength && isLcmsLayout) {
+ yield* (0, _saga_lcms_ui.lcmsHandleIntegrationRm)({
+ uvvis,
+ payload
+ });
+ } else {
+ yield (0, _effects.put)({
+ type: _action_type.INTEGRATION.RM_ONE,
+ payload: {
+ dataToRemove: payload,
+ curveIdx
+ }
+ });
+ }
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.MULTIPLICITY_ONE_RM && onPeak) {
+ yield (0, _effects.put)({
+ type: _action_type.INTEGRATION.RM_ONE,
+ payload: {
+ dataToRemove: payload,
+ curveIdx
+ }
+ });
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.INTEGRATION_SET_REF && onPeak) {
+ yield (0, _effects.put)({
+ type: _action_type.INTEGRATION.SET_REF,
+ payload: {
+ refData: payload,
+ curveIdx
+ }
+ });
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.MULTIPLICITY_ONE_CLICK && onPeak) {
+ const {
+ xExtent,
+ xL,
+ xU
+ } = payload;
+ if (xExtent) {
+ yield (0, _effects.put)({
+ type: _action_type.MULTIPLICITY.ONE_CLICK_BY_UI,
+ payload: {
+ payloadData: xExtent,
+ curveIdx
+ }
+ });
+ } else if (xL && xU) {
+ yield (0, _effects.put)({
+ type: _action_type.MULTIPLICITY.ONE_CLICK_BY_UI,
+ payload: {
+ payloadData: {
+ xL,
+ xU
+ },
+ curveIdx
+ }
+ });
+ }
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.MULTIPLICITY_PEAK_ADD) {
+ yield (0, _effects.put)({
+ type: _action_type.MULTIPLICITY.PEAK_ADD_BY_UI_SAG,
+ payload
+ });
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.MULTIPLICITY_PEAK_RM && onPeak) {
+ yield (0, _effects.put)({
+ type: _action_type.MULTIPLICITY.PEAK_RM_BY_UI,
+ payload
+ });
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_ADD_MAX_PEAK && !onPeak) {
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.ADD_MAX_PEAK,
+ payload: {
+ peak: payload,
+ index: voltammetryPeakIdx,
+ jcampIdx: curveIdx
+ }
+ });
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_RM_MAX_PEAK && onPeak) {
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.REMOVE_MAX_PEAK,
+ payload: {
+ index: voltammetryPeakIdx,
+ jcampIdx: curveIdx
+ }
+ });
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_ADD_MIN_PEAK && !onPeak) {
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.ADD_MIN_PEAK,
+ payload: {
+ peak: payload,
+ index: voltammetryPeakIdx,
+ jcampIdx: curveIdx
+ }
+ });
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_RM_MIN_PEAK && onPeak) {
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.REMOVE_MIN_PEAK,
+ payload: {
+ index: voltammetryPeakIdx,
+ jcampIdx: curveIdx
+ }
+ });
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_ADD_PECKER && !onPecker) {
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.ADD_PECKER,
+ payload: {
+ peak: payload,
+ index: voltammetryPeakIdx,
+ jcampIdx: curveIdx
+ }
+ });
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_RM_PECKER && onPecker) {
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.REMOVE_PECKER,
+ payload: {
+ index: voltammetryPeakIdx,
+ jcampIdx: curveIdx
+ }
+ });
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_SET_REF && onPeak) {
+ yield (0, _effects.put)({
+ type: _action_type.CYCLIC_VOLTA_METRY.SET_REF,
+ payload: {
+ index: voltammetryPeakIdx,
+ jcampIdx: curveIdx
+ }
+ });
+ } else if (uiSweepType === _list_ui.LIST_UI_SWEEP_TYPE.PEAK_GROUP_SELECT) {
+ yield (0, _effects.put)({
+ type: _action_type.UI.SUB_VIEWER.DISPLAY_VIEWER_AT,
+ payload
+ });
+ }
+}
+const managerSagas = [(0, _effects.takeEvery)(_action_type.UI.CLICK_TARGET, clickUiTarget), (0, _effects.takeEvery)(_action_type.UI.SWEEP.SELECT, selectUiSweep), (0, _effects.takeEvery)(_action_type.UI.WHEEL.SCROLL, scrollUiWheel)];
+var _default = exports.default = managerSagas;
\ No newline at end of file
diff --git a/dist/setupTests.js b/dist/setupTests.js
new file mode 100644
index 00000000..859d0d6e
--- /dev/null
+++ b/dist/setupTests.js
@@ -0,0 +1,8 @@
+"use strict";
+
+const Enzyme = require('enzyme');
+const AdapterModule = require('@wojtekmaj/enzyme-adapter-react-17');
+const Adapter = AdapterModule.default || AdapterModule;
+Enzyme.configure({
+ adapter: new Adapter()
+});
\ No newline at end of file
diff --git a/dist/third_party/jAnalyzer.js b/dist/third_party/jAnalyzer.js
new file mode 100644
index 00000000..7d25625b
--- /dev/null
+++ b/dist/third_party/jAnalyzer.js
@@ -0,0 +1,590 @@
+"use strict";
+
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.default = void 0;
+/* eslint-disable */
+// https://github.com/cheminfo-js/spectra/blob/master/packages/spectra-data/src/peakPicking/jAnalyzer.js
+
+/*
+ * This library implements the J analyser described by Cobas et al in the paper:
+ * A two-stage approach to automatic determination of 1H NMR coupling constants
+ */
+const patterns = ['s', 'd', 't', 'q', 'quint', 'h', 'sept', 'o', 'n'];
+let symRatio = 1.5;
+let maxErrorIter1 = 2.5; // Hz
+let maxErrorIter2 = 1; // Hz
+var _default = exports.default = {
+ /**
+ * The compilation process implements at the first stage a normalization procedure described by Golotvin et al.
+ * embedding in peak-component-counting method described by Hoyes et al.
+ * @param {object} signal
+ * @private
+ */
+ compilePattern: function compilePattern(signal) {
+ signal.multiplicity = 'm';
+ // 1.1 symmetrize
+ // It will add a set of peaks(signal.peaksComp) to the signal that will be used during
+ // the compilation process. The unit of those peaks will be in Hz
+ signal.symRank = symmetrizeChoiseBest(signal, maxErrorIter1, 1);
+ signal.asymmetric = true;
+ // Is the signal symmetric?
+ if (signal.symRank >= 0.95 && signal.peaksComp.length < 32) {
+ signal.asymmetric = false;
+ var i, j, n, P1, n2, maxFlagged;
+ let k = 1;
+ let Jc = [];
+
+ // Loop over the possible number of coupling contributing to the multiplet
+ for (n = 0; n < 9; n++) {
+ // 1.2 Normalize. It makes a deep copy of the peaks before to modify them.
+ let peaks = normalize(signal, n);
+ // signal.peaksCompX = peaks;
+ let validPattern = false; // It will change to true, when we find the good patter
+ // Lets check if the signal could be a singulet.
+ if (peaks.length === 1 && n === 0) {
+ validPattern = true;
+ } else {
+ if (peaks.length <= 1) {
+ continue;
+ }
+ }
+ // 1.3 Establish a range for the Heights Hi [peaks.intensity*0.85,peaks.intensity*1.15];
+ let ranges = getRanges(peaks);
+ n2 = Math.pow(2, n);
+
+ // 1.4 Find a combination of integer heights Hi, one from each Si, that sums to 2^n.
+ let heights = null;
+ let counter = 1;
+ while (!validPattern && (heights = getNextCombination(ranges, n2)) !== null && counter < 400) {
+ // 2.1 Number the components of the multiplet consecutively from 1 to 2n,
+ // starting at peak 1
+ let numbering = new Array(heights.length);
+ k = 1;
+ for (i = 0; i < heights.length; i++) {
+ numbering[i] = new Array(heights[i]);
+ for (j = 0; j < heights[i]; j++) {
+ numbering[i][j] = k++;
+ }
+ }
+ Jc = []; // The array to store the detected j-coupling
+ // 2.2 Set j = 1; J1 = P2 - P1. Flag components 1 and 2 as accounted for.
+ j = 1;
+ Jc.push(peaks[1].x - peaks[0].x);
+ P1 = peaks[0].x;
+ numbering[0].splice(0, 1); // Flagged
+ numbering[1].splice(0, 1); // Flagged
+ k = 1;
+ let nFlagged = 2;
+ maxFlagged = Math.pow(2, n) - 1;
+ while (Jc.length < n && nFlagged < maxFlagged && k < peaks.length) {
+ counter += 1;
+ // 4.1. Increment j. Set k to the number of the first unflagged component.
+ j++;
+ while (k < peaks.length && numbering[k].length === 0) {
+ k++;
+ }
+ if (k < peaks.length) {
+ // 4.2 Jj = Pk - P1.
+ Jc.push(peaks[k].x - peaks[0].x);
+ // Flag component k and, for each sum of the...
+ numbering[k].splice(0, 1); // Flageed
+ nFlagged++;
+ // Flag the other components of the multiplet
+ for (let u = 2; u <= j; u++) {
+ // TODO improve those loops
+ let jSum = 0;
+ for (i = 0; i < u; i++) {
+ jSum += Jc[i];
+ }
+ for (i = 1; i < numbering.length; i++) {
+ // Maybe 0.25 Hz is too much?
+ if (Math.abs(peaks[i].x - (P1 + jSum)) < 0.25) {
+ numbering[i].splice(0, 1); // Flageed
+ nFlagged++;
+ break;
+ }
+ }
+ }
+ }
+ }
+ // Calculate the ideal patter by using the extracted j-couplings
+ let pattern = idealPattern(Jc);
+ // Compare the ideal pattern with the proposed intensities.
+ // All the intensities have to match to accept the multiplet
+ validPattern = true;
+ for (i = 0; i < pattern.length; i++) {
+ if (pattern[i].intensity !== heights[i]) {
+ validPattern = false;
+ }
+ }
+ }
+ // If we found a valid pattern we should inform about the pattern.
+ if (validPattern) {
+ updateSignal(signal, Jc);
+ }
+ }
+ }
+ // Before to return, change the units of peaksComp from Hz to PPM again
+ for (i = 0; i < signal.peaksComp.length; i++) {
+ signal.peaksComp[i].x /= signal.observe;
+ }
+ }
+};
+/**
+ * @private
+ * update the signal
+ * @param {*} signal
+ * @param {*} Jc
+ */
+function updateSignal(signal, Jc) {
+ // Update the limits of the signal
+ let peaks = signal.peaksComp; // Always in Hz
+ let nbPeaks = peaks.length;
+ signal.startX = peaks[0].x / signal.observe - peaks[0].width;
+ signal.stopX = peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width;
+
+ // signal.integralData.from = peaks[0].x / signal.observe - peaks[0].width * 3;
+ // signal.integralData.to =
+ // peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width * 3;
+
+ // Compile the pattern and format the constant couplings
+ signal.maskPattern = signal.mask2;
+ signal.multiplicity = abstractPattern(signal, Jc);
+ signal.pattern = signal.multiplicity; // Our library depends on this parameter, but it is old
+ // console.log(signal);
+ /* if (DEBUG) {
+ console.log('Final j-couplings: ' + JSON.stringify(Jc));
+ }*/
+}
+
+/**
+ * Returns the multiplet in the compact format
+ * @param {object} signal
+ * @param {object} Jc
+ * @return {string}
+ * @private
+ */
+function abstractPattern(signal, Jc) {
+ let tol = 0.05;
+ let i;
+ let pattern = '';
+ let cont = 1;
+ let newNmrJs = [];
+ if (Jc && Jc.length > 0) {
+ Jc.sort(function (a, b) {
+ return Math.abs(b) - Math.abs(a);
+ });
+ for (i = 0; i < Jc.length - 1; i++) {
+ if (Math.abs(Jc[i] - Jc[i + 1]) < tol) {
+ cont++;
+ } else {
+ newNmrJs.push({
+ coupling: Math.abs(Jc[i]),
+ multiplicity: patterns[cont]
+ });
+ pattern += patterns[cont];
+ cont = 1;
+ }
+ }
+ newNmrJs.push({
+ coupling: Math.abs(Jc[i]),
+ multiplicity: patterns[cont]
+ });
+ pattern += patterns[cont];
+ signal.nmrJs = newNmrJs;
+ } else {
+ pattern = 's';
+ // if (Math.abs(signal.startX - signal.stopX) * signal.observe > 16) {
+ // pattern = 'br s';
+ // }
+ }
+ return pattern;
+}
+
+/**
+ * This function creates an ideal pattern from the given J-couplings
+ * @private
+ * @param {Array} Jc
+ * @return {*[]}
+ * @private
+ */
+function idealPattern(Jc) {
+ let hsum = Math.pow(2, Jc.length);
+ let i, j;
+ let pattern = [{
+ x: 0,
+ intensity: hsum
+ }];
+ // To split the initial height
+ for (i = 0; i < Jc.length; i++) {
+ for (j = pattern.length - 1; j >= 0; j--) {
+ pattern.push({
+ x: pattern[j].x + Jc[i] / 2,
+ intensity: pattern[j].intensity / 2
+ });
+ pattern[j].x = pattern[j].x - Jc[i] / 2;
+ pattern[j].intensity = pattern[j].intensity / 2;
+ }
+ }
+ // To sum the heights in the same positions
+ pattern.sort(function compare(a, b) {
+ return a.x - b.x;
+ });
+ for (j = pattern.length - 2; j >= 0; j--) {
+ if (Math.abs(pattern[j].x - pattern[j + 1].x) < 0.1) {
+ pattern[j].intensity += pattern[j + 1].intensity;
+ pattern.splice(j + 1, 1);
+ }
+ }
+ return pattern;
+}
+
+/**
+ * Find a combination of integer heights Hi, one from each Si, that sums to 2n.
+ * @param {object} ranges
+ * @param {number} value
+ * @return {*}
+ * @private
+ */
+function getNextCombination(ranges, value) {
+ let half = Math.ceil(ranges.values.length * 0.5);
+ let lng = ranges.values.length;
+ let sum = 0;
+ let i, ok;
+ while (sum !== value) {
+ // Update the indexes to point at the next possible combination
+ ok = false;
+ while (!ok) {
+ ok = true;
+ ranges.currentIndex[ranges.active]++;
+ if (ranges.currentIndex[ranges.active] >= ranges.values[ranges.active].length) {
+ // In this case, there is no more possible combinations
+ if (ranges.active + 1 === half) {
+ return null;
+ } else {
+ // If this happens we need to try the next active peak
+ ranges.currentIndex[ranges.active] = 0;
+ ok = false;
+ ranges.active++;
+ }
+ } else {
+ ranges.active = 0;
+ }
+ }
+ // Sum the heights for this combination
+ sum = 0;
+ for (i = 0; i < half; i++) {
+ sum += ranges.values[i][ranges.currentIndex[i]] * 2;
+ }
+ if (ranges.values.length % 2 !== 0) {
+ sum -= ranges.values[half - 1][ranges.currentIndex[half - 1]];
+ }
+ }
+ // If the sum is equal to the expected value, fill the array to return
+ if (sum === value) {
+ let heights = new Array(lng);
+ for (i = 0; i < half; i++) {
+ heights[i] = ranges.values[i][ranges.currentIndex[i]];
+ heights[lng - i - 1] = ranges.values[i][ranges.currentIndex[i]];
+ }
+ return heights;
+ }
+ return null;
+}
+
+/**
+ * This function generates the possible values that each peak can contribute
+ * to the multiplet.
+ * @param {Array} peaks Array of objects with peaks information {intensity}
+ * @return {{values: Array, currentIndex: Array, active: number}}
+ * @private
+ */
+function getRanges(peaks) {
+ let ranges = new Array(peaks.length);
+ let currentIndex = new Array(peaks.length);
+ let min, max;
+ ranges[0] = [1];
+ ranges[peaks.length - 1] = [1];
+ currentIndex[0] = -1;
+ currentIndex[peaks.length - 1] = 0;
+ for (let i = 1; i < peaks.length - 1; i++) {
+ min = Math.round(peaks[i].intensity * 0.85);
+ max = Math.round(peaks[i].intensity * 1.15);
+ ranges[i] = [];
+ for (let j = min; j <= max; j++) {
+ ranges[i].push(j);
+ }
+ currentIndex[i] = 0;
+ }
+ return {
+ values: ranges,
+ currentIndex: currentIndex,
+ active: 0
+ };
+}
+/**
+ * Performs a symmetrization of the signal by using different aproximations to the center.
+ * It will return the result of the symmetrization that removes less peaks from the signal
+ * @param {object} signal
+ * @param {number} maxError
+ * @param {number} iteration
+ * @return {*}
+ * @private
+ */
+function symmetrizeChoiseBest(signal, maxError, iteration) {
+ let symRank1 = symmetrize(signal, maxError, iteration);
+ let tmpPeaks = signal.peaksComp;
+ let tmpMask = signal.mask;
+ let cs = signal.delta1;
+ signal.delta1 = (signal.peaks[0].x + signal.peaks[signal.peaks.length - 1].x) / 2;
+ let symRank2 = symmetrize(signal, maxError, iteration);
+ if (signal.peaksComp.length > tmpPeaks.length) {
+ return symRank2;
+ } else {
+ signal.delta1 = cs;
+ signal.peaksComp = tmpPeaks;
+ signal.mask = tmpMask;
+ return symRank1;
+ }
+}
+
+/**
+ * This function will return a set of symmetric peaks that will
+ * be the enter point for the patter compilation process.
+ * @param {object} signal
+ * @param {number} maxError
+ * @param {number} iteration
+ * @return {number}
+ * @private
+ */
+function symmetrize(signal, maxError, iteration) {
+ // Before to symmetrize we need to keep only the peaks that possibly conforms the multiplete
+ let max, min, avg, ratio, avgWidth, i;
+ let peaks = new Array(signal.peaks.length);
+ // Make a deep copy of the peaks and convert PPM ot HZ
+ for (i = 0; i < peaks.length; i++) {
+ peaks[i] = {
+ x: signal.peaks[i].x * signal.observe,
+ intensity: signal.peaks[i].intensity,
+ width: signal.peaks[i].width
+ };
+ }
+ // Join the peaks that are closer than 0.25 Hz
+ for (i = peaks.length - 2; i >= 0; i--) {
+ if (Math.abs(peaks[i].x - peaks[i + 1].x) < 0.25) {
+ peaks[i].x = peaks[i].x * peaks[i].intensity + peaks[i + 1].x * peaks[i + 1].intensity;
+ peaks[i].intensity = peaks[i].intensity + peaks[i + 1].intensity;
+ peaks[i].x /= peaks[i].intensity;
+ peaks[i].intensity /= 2;
+ peaks[i].width += peaks[i + 1].width;
+ peaks.splice(i + 1, 1);
+ }
+ }
+ signal.peaksComp = peaks;
+ let nbPeaks = peaks.length;
+ let mask = new Array(nbPeaks);
+ signal.mask = mask;
+ let left = 0;
+ let right = peaks.length - 1;
+ let cs = signal.delta1 * signal.observe;
+ let middle = [(peaks[0].x + peaks[nbPeaks - 1].x) / 2, 1];
+ maxError = error(Math.abs(cs - middle[0]));
+ let heightSum = 0;
+ // We try to symmetrize the extreme peaks. We consider as candidates for symmetricing those which have
+ // ratio smaller than 3
+ for (i = 0; i < nbPeaks; i++) {
+ mask[i] = true;
+ heightSum += signal.peaks[i].intensity;
+ }
+ while (left <= right) {
+ mask[left] = true;
+ mask[right] = true;
+ if (left === right) {
+ if (nbPeaks > 2 && Math.abs(peaks[left].x - cs) > maxError) {
+ mask[left] = false;
+ }
+ } else {
+ max = Math.max(peaks[left].intensity, peaks[right].intensity);
+ min = Math.min(peaks[left].intensity, peaks[right].intensity);
+ ratio = max / min;
+ if (ratio > symRatio) {
+ if (peaks[left].intensity === min) {
+ mask[left] = false;
+ right++;
+ } else {
+ mask[right] = false;
+ left--;
+ }
+ } else {
+ let diffL = Math.abs(peaks[left].x - cs);
+ let diffR = Math.abs(peaks[right].x - cs);
+ if (Math.abs(diffL - diffR) < maxError) {
+ avg = Math.min(peaks[left].intensity, peaks[right].intensity);
+ avgWidth = Math.min(peaks[left].width, peaks[right].width);
+ peaks[left].intensity = peaks[right].intensity = avg;
+ peaks[left].width = peaks[right].width = avgWidth;
+ middle = [middle[0] + (peaks[right].x + peaks[left].x) / 2, middle[1] + 1];
+ } else {
+ if (Math.max(diffL, diffR) === diffR) {
+ mask[right] = false;
+ left--;
+ } else {
+ mask[left] = false;
+ right++;
+ }
+ }
+ }
+ }
+ left++;
+ right--;
+ // Only alter cs if it is the first iteration of the sym process.
+ if (iteration === 1) {
+ cs = chemicalShift(peaks, mask);
+ // There is not more available peaks
+ if (isNaN(cs)) {
+ return 0;
+ }
+ }
+ maxError = error(Math.abs(cs - middle[0] / middle[1]));
+ }
+ // To remove the weak peaks and recalculate the cs
+ for (i = nbPeaks - 1; i >= 0; i--) {
+ if (mask[i] === false) {
+ peaks.splice(i, 1);
+ }
+ }
+ cs = chemicalShift(peaks);
+ if (isNaN(cs)) {
+ return 0;
+ }
+ signal.delta1 = cs / signal.observe;
+ // Now, the peak should be symmetric in heights, but we need to know if it is symmetric in x
+ let symFactor = 0;
+ let weight = 0;
+ if (peaks.length > 1) {
+ for (i = Math.ceil(peaks.length / 2) - 1; i >= 0; i--) {
+ symFactor += (3 + Math.min(Math.abs(peaks[i].x - cs), Math.abs(peaks[peaks.length - 1 - i].x - cs))) / (3 + Math.max(Math.abs(peaks[i].x - cs), Math.abs(peaks[peaks.length - 1 - i].x - cs))) * peaks[i].intensity;
+ weight += peaks[i].intensity;
+ }
+ symFactor /= weight;
+ } else {
+ if (peaks.length === 1) {
+ symFactor = 1;
+ }
+ }
+ let newSumHeights = 0;
+ for (i = 0; i < peaks.length; i++) {
+ newSumHeights += peaks[i].intensity;
+ }
+ symFactor -= (heightSum - newSumHeights) / heightSum * 0.12; // Removed peaks penalty
+ // Sometimes we need a second opinion after the first symmetrization.
+ if (symFactor > 0.8 && symFactor < 0.97 && iteration < 2) {
+ return symmetrize(signal, maxErrorIter2, 2);
+ } else {
+ // Center the given pattern at cs and symmetrize x
+ if (peaks.length > 1) {
+ let dxi;
+ for (i = Math.ceil(peaks.length / 2) - 1; i >= 0; i--) {
+ dxi = (peaks[i].x - peaks[peaks.length - 1 - i].x) / 2.0;
+ peaks[i].x = cs + dxi;
+ peaks[peaks.length - 1 - i].x = cs - dxi;
+ }
+ }
+ }
+ return symFactor;
+}
+/**
+ * Error validator
+ * @param {number} value
+ * @return {number}
+ * @private
+ */
+function error(value) {
+ let maxError = value * 2.5;
+ if (maxError < 0.75) {
+ maxError = 0.75;
+ }
+ if (maxError > 3) {
+ maxError = 3;
+ }
+ return maxError;
+}
+/**
+ * @private
+ * 2 stages normalizarion of the peaks heights to Math.pow(2,n).
+ * Creates a new mask with the peaks that could contribute to the multiplete
+ * @param {object} signal
+ * @param {number} n
+ * @return {*}
+ */
+function normalize(signal, n) {
+ // Perhaps this is slow
+ let peaks = JSON.parse(JSON.stringify(signal.peaksComp));
+ let norm = 0;
+ let norm2 = 0;
+ for (var i = 0; i < peaks.length; i++) {
+ norm += peaks[i].intensity;
+ }
+ norm = Math.pow(2, n) / norm;
+ signal.mask2 = JSON.parse(JSON.stringify(signal.mask));
+ let index = signal.mask2.length - 1;
+ for (i = peaks.length - 1; i >= 0; i--) {
+ peaks[i].intensity *= norm;
+ while (index >= 0 && signal.mask2[index] === false) {
+ index--;
+ }
+ if (peaks[i].intensity < 0.75) {
+ peaks.splice(i, 1);
+ signal.mask2[index] = false;
+ } else {
+ norm2 += peaks[i].intensity;
+ }
+ index--;
+ }
+ norm2 = Math.pow(2, n) / norm2;
+ for (i = peaks.length - 1; i >= 0; i--) {
+ peaks[i].intensity *= norm2;
+ }
+ return peaks;
+}
+
+/**
+ * @private
+ * Calculates the chemical shift as the weighted sum of the peaks
+ * @param {Array} peaks
+ * @param {Array} mask
+ * @return {number}
+ */
+function chemicalShift(peaks, mask) {
+ let sum = 0;
+ let cs = 0;
+ let i, area;
+ if (mask) {
+ for (i = 0; i < peaks.length; i++) {
+ if (mask[i] === true) {
+ area = getArea(peaks[i]);
+ sum += area;
+ cs += area * peaks[i].x;
+ }
+ }
+ } else {
+ for (i = 0; i < peaks.length; i++) {
+ area = getArea(peaks[i]);
+ sum += area;
+ cs += area * peaks[i].x;
+ }
+ }
+ return cs / sum;
+}
+
+/**
+ * Return the area of a Lorentzian function
+ * @param {object} peak - object with peak information
+ * @return {number}
+ * @private
+ */
+function getArea(peak) {
+ return Math.abs(peak.intensity * peak.width * 1.57); // 1.772453851);
+}
\ No newline at end of file
diff --git a/dist/third_party/peakInterval.js b/dist/third_party/peakInterval.js
new file mode 100644
index 00000000..406996d0
--- /dev/null
+++ b/dist/third_party/peakInterval.js
@@ -0,0 +1,105 @@
+"use strict";
+
+var _interopRequireDefault = require("@babel/runtime/helpers/interopRequireDefault");
+Object.defineProperty(exports, "__esModule", {
+ value: true
+});
+exports.getPeakIntervals = void 0;
+var _mlSavitzkyGolayGeneralized = _interopRequireDefault(require("ml-savitzky-golay-generalized"));
+// https://github.com/mljs/global-spectral-deconvolution/blob/master/src/gsd.js
+
+/* eslint-disable no-plusplus, operator-linebreak */
+
+const options = {
+ sgOptions: {
+ windowSize: 9,
+ polynomial: 3
+ },
+ minMaxRatio: 0.00025,
+ broadRatio: 0.0,
+ maxCriteria: true,
+ smoothY: true,
+ realTopDetection: false,
+ heightFactor: 0,
+ boundaries: false,
+ derivativeThreshold: -1
+};
+const getPeakIntervals = entity => {
+ const data = entity.spectra[0].data[0];
+ const X = data.x;
+ const dX = X[1] - X[0];
+ const Y = (0, _mlSavitzkyGolayGeneralized.default)(data.y, data.x, {
+ windowSize: options.sgOptions.windowSize,
+ polynomial: options.sgOptions.polynomial,
+ derivative: 0
+ });
+ const dY = (0, _mlSavitzkyGolayGeneralized.default)(data.y, data.x, {
+ windowSize: options.sgOptions.windowSize,
+ polynomial: options.sgOptions.polynomial,
+ derivative: 1
+ });
+ const ddY = (0, _mlSavitzkyGolayGeneralized.default)(data.y, data.x, {
+ windowSize: options.sgOptions.windowSize,
+ polynomial: options.sgOptions.polynomial,
+ derivative: 2
+ });
+ let maxDdy = 0;
+ let maxY = 0;
+ for (let i = 0; i < Y.length; i++) {
+ if (Math.abs(ddY[i]) > maxDdy) {
+ maxDdy = Math.abs(ddY[i]);
+ }
+ if (Math.abs(Y[i]) > maxY) {
+ maxY = Math.abs(Y[i]);
+ }
+ }
+ let lastMax = null;
+ let lastMin = null;
+ const minddY = new Array(Y.length - 2);
+ const intervalL = new Array(Y.length);
+ const intervalR = new Array(Y.length);
+ const broadMask = new Array(Y.length - 2);
+ let minddYLen = 0;
+ let intervalLLen = 0;
+ let intervalRLen = 0;
+ let broadMaskLen = 0;
+ for (let i = 1; i < Y.length - 1; ++i) {
+ // filter based on derivativeThreshold
+ if (Math.abs(dY[i]) > options.derivativeThreshold) {
+ // Minimum in first derivative
+ if (dY[i] < dY[i - 1] && dY[i] <= dY[i + 1] || dY[i] <= dY[i - 1] && dY[i] < dY[i + 1]) {
+ lastMin = {
+ x: X[i],
+ index: i
+ };
+ if (dX > 0 && lastMax !== null) {
+ intervalL[intervalLLen++] = lastMax;
+ intervalR[intervalRLen++] = lastMin;
+ }
+ }
+
+ // Maximum in first derivative
+ if (dY[i] >= dY[i - 1] && dY[i] > dY[i + 1] || dY[i] > dY[i - 1] && dY[i] >= dY[i + 1]) {
+ lastMax = {
+ x: X[i],
+ index: i
+ };
+ if (dX < 0 && lastMin !== null) {
+ intervalL[intervalLLen++] = lastMax;
+ intervalR[intervalRLen++] = lastMin;
+ }
+ }
+ }
+ // Minimum in second derivative
+ if (ddY[i] < ddY[i - 1] && ddY[i] < ddY[i + 1]) {
+ // TODO should we change this to have 3 arrays ? Huge overhead creating arrays
+ minddY[minddYLen++] = i; // ( [X[i], Y[i], i] );
+ broadMask[broadMaskLen++] = Math.abs(ddY[i]) <= options.broadRatio * maxDdy;
+ }
+ }
+ return {
+ intervalL,
+ intervalR
+ };
+};
+exports.getPeakIntervals = getPeakIntervals;
\ No newline at end of file
diff --git a/package.json b/package.json
index 50781776..5e811913 100644
--- a/package.json
+++ b/package.json
@@ -8,7 +8,7 @@
},
"license": "AGPL-3.0",
"dependencies": {
- "@complat/react-svg-file-zoom-pan": "1.1.4",
+ "@complat/react-svg-file-zoom-pan": "1.1.5",
"@emotion/react": "^11.11.1",
"@emotion/styled": "^11.11.0",
"@mdi/js": "^7.2.96",
@@ -16,6 +16,7 @@
"@mui/icons-material": "^5.14.9",
"@mui/material": "^5.14.9",
"@mui/styles": "^5.14.9",
+ "@pmmmwh/react-refresh-webpack-plugin": "0.4.3",
"@popperjs/core": "^2.11.8",
"@types/jest": "^29.5.0",
"@types/node": "^18.15.11",
@@ -26,12 +27,13 @@
"classnames": "^2.3.2",
"d3": "^7.8.5",
"d3-tip": "^0.9.1",
+ "html-webpack-plugin": "4.5.2",
"jcampconverter": "4.1.0",
"ml-savitzky-golay-generalized": "1.1.1",
"prop-types": "^15.8.1",
"react-dropzone": "^8.0.3",
"react-quill": "^2.0.0",
- "react-redux": "^7.2.0",
+ "react-redux": "7.2.9",
"redux": "^4.1.1",
"redux-saga": "^1.1.3",
"redux-undo": "^1.1.0",
@@ -40,8 +42,8 @@
"typescript": "^5.0.4"
},
"scripts": {
- "start": "react-scripts start",
- "build": "react-scripts build",
+ "start": "react-scripts --max_old_space_size=12288 start",
+ "build": "react-scripts --max_old_space_size=12288 build",
"compile": "rm -rf dist && NODE_ENV=production babel --ignore tests,stories ./src --out-dir ./dist",
"test": "react-scripts test --env=jsdom --verbose --testPathIgnorePatterns=./src/__tests__/fixtures/",
"test:coverage": "CI=true react-scripts test --env=jsdom --verbose --testPathIgnorePatterns=./src/__tests__/fixtures/ --coverage",
diff --git a/src/__tests__/fixtures/lc_ms_jcamp.js b/src/__tests__/fixtures/lc_ms_jcamp.js
new file mode 100644
index 00000000..6975c2c1
--- /dev/null
+++ b/src/__tests__/fixtures/lc_ms_jcamp.js
@@ -0,0 +1,2324 @@
+const lcmsJcamp = `
+##TITLE=Spectrum
+##JCAMP-DX=5.00 $$ chemotion-converter-app (1.8.0)
+##DATA TYPE=MASS SPECTRUM
+##DATA CLASS=NTUPLES
+##ORIGIN=
+##OWNER=
+##XUNITS=m/z
+##YUNITS=Intensity
+##SOFTWARE=openlab
+##SCAN_MODE=negativ
+##TYPE=ms spectrum
+##NTUPLES=MULTIDIMENSIONAL
+##VAR_NAME=T, m/z, Intensity
+##SYMBOL=T, X, Y
+##VAR_TYPE=PAGE, X, Y
+##VAR_DIM=1200, 572, 572
+##UNITS=, m/z, Intensity
+##PAGE=T= 0.009
+##XYDATA=(XY..XY)
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+1448.800048828125, 13.198350206224223
+1449.9000244140625, 0.03749531308586427
+##END NTUPLES
+
+`;
+
+export default lcmsJcamp;
diff --git a/src/__tests__/fixtures/lc_ms_jcamp_2.js b/src/__tests__/fixtures/lc_ms_jcamp_2.js
new file mode 100644
index 00000000..29414368
--- /dev/null
+++ b/src/__tests__/fixtures/lc_ms_jcamp_2.js
@@ -0,0 +1,2869 @@
+const lcmsJcamp2 = `
+##TITLE=Spectrum
+##JCAMP-DX=5.00 $$ chemotion-converter-app (1.8.0)
+##DATA TYPE=MASS SPECTRUM
+##DATA CLASS=NTUPLES
+##ORIGIN=
+##OWNER=
+##XUNITS=m/z
+##YUNITS=Intensity
+##SOFTWARE=openlab
+##SCAN_MODE=positiv
+##TYPE=ms spectrum
+##NTUPLES=MULTIDIMENSIONAL
+##VAR_NAME=T, m/z, Intensity
+##SYMBOL=T, X, Y
+##VAR_TYPE=PAGE, X, Y
+##VAR_DIM=1200, 1189, 1189
+##UNITS=, m/z, Intensity
+##PAGE=T= 0.004666666666666667
+##XYDATA=(XY..XY)
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+1435.300048828125, 2.3675916673072486
+1436.9000244140625, 4.012606656929818
+1438.5, 2.9518025982012452
+1439.199951171875, 0.24598354985010376
+1440.0, 0.22292259205165654
+1440.9000244140625, 0.35360135290952416
+1441.800048828125, 0.1460527327234991
+1442.5999755859375, 0.0538089015297102
+1444.5, 0.3766623107079714
+1446.0999755859375, 1.1453609039895456
+1447.0, 0.3997232685064186
+1447.5999755859375, 0.18448766238757783
+##END NTUPLES
+
+`;
+
+export default lcmsJcamp2;
diff --git a/src/__tests__/fixtures/lc_ms_jcamp_mz_chemstation.js b/src/__tests__/fixtures/lc_ms_jcamp_mz_chemstation.js
new file mode 100644
index 00000000..a07caa53
--- /dev/null
+++ b/src/__tests__/fixtures/lc_ms_jcamp_mz_chemstation.js
@@ -0,0 +1,3237 @@
+const lcMsMzChemstationJcamp = `
+##TITLE=Spectrum
+##JCAMP-DX=5.00 $$ chemotion-converter-app (1.8.0)
+##DATA TYPE=MASS SPECTRUM
+##DATA CLASS=NTUPLES
+##ORIGIN=
+##OWNER=
+##XUNITS=m/z
+##YUNITS=Intensity
+##NTUPLES=MULTIDIMENSIONAL
+##VAR_NAME=T, m/z, Intensity
+##SYMBOL=T, X, Y
+##VAR_TYPE=PAGE, X, Y
+##VAR_DIM=824, 369, 369
+##UNITS=, m/z, Intensity
+##PAGE=T= 1.1228166666666666
+##XYDATA=(XY..XY)
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+##PAGE=T= 1.1384333333333334
+##XYDATA=(XY..XY)
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+`;
+
+export default lcMsMzChemstationJcamp;
diff --git a/src/__tests__/fixtures/lc_ms_jcamp_tic_chemstation.js b/src/__tests__/fixtures/lc_ms_jcamp_tic_chemstation.js
new file mode 100644
index 00000000..5810b3ac
--- /dev/null
+++ b/src/__tests__/fixtures/lc_ms_jcamp_tic_chemstation.js
@@ -0,0 +1,849 @@
+const lcMsTicChemstationJcamp = `
+##TITLE=Spectrum
+##JCAMP-DX=5.00 $$ chemotion-converter-app (1.8.0)
+##DATA TYPE=MASS TIC
+##DATA CLASS=XYPOINTS
+##ORIGIN=
+##OWNER=
+##XUNITS=MINUTES
+##YUNITS=Intensity
+##FIRSTX=1.1228166666666666
+##LASTX=13.982933333333333
+##MINX=1.1228166666666666
+##MAXX=13.982933333333333
+##MINY=477198.0
+##MAXY=4132871.0
+##NPOINTS=824
+##FIRSTY=3027291.0
+##XUNITS=MINUTES
+##YUNITS=Intensity
+##XYDATA=(XY..XY)
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+##END=$$ End of the data block
+
+`;
+
+export default lcMsTicChemstationJcamp;
diff --git a/src/__tests__/fixtures/lc_ms_jcamp_tic_neg.js b/src/__tests__/fixtures/lc_ms_jcamp_tic_neg.js
new file mode 100644
index 00000000..b55ad237
--- /dev/null
+++ b/src/__tests__/fixtures/lc_ms_jcamp_tic_neg.js
@@ -0,0 +1,1228 @@
+const hplcMsTicNegJcamp = `
+##TITLE=Spectrum
+##JCAMP-DX=5.00 $$ chemotion-converter-app (1.8.0)
+##DATA TYPE=MASS TIC
+##DATA CLASS=XYPOINTS
+##ORIGIN=
+##OWNER=
+##XUNITS=MINUTES
+##YUNITS=COUNTS
+##SOFTWARE=openlab
+##SCAN_MODE=negativ
+##TYPE=ms chromatogramm
+##FIRSTX=0.004666666666666667
+##LASTX=9.997333333333334
+##MINX=0.004666666666666667
+##MAXX=9.997333333333334
+##MINY=220.02685351092623
+##MAXY=13179.64527027027
+##NPOINTS=1200
+##FIRSTY=13179.64527027027
+##XUNITS=MINUTES
+##YUNITS=COUNTS
+##XYDATA=(XY..XY)
+0.004666666666666667, 13179.64527027027
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+9.997333333333334, 747.0852222872185
+##END=$$ End of the data block
+
+`;
+
+export default hplcMsTicNegJcamp;
diff --git a/src/__tests__/fixtures/lc_ms_jcamp_tic_pos.js b/src/__tests__/fixtures/lc_ms_jcamp_tic_pos.js
new file mode 100644
index 00000000..eca43822
--- /dev/null
+++ b/src/__tests__/fixtures/lc_ms_jcamp_tic_pos.js
@@ -0,0 +1,1228 @@
+const hplcMsTicPosJcamp = `
+##TITLE=Spectrum
+##JCAMP-DX=5.00 $$ chemotion-converter-app (1.8.0)
+##DATA TYPE=MASS TIC
+##DATA CLASS=XYPOINTS
+##ORIGIN=
+##OWNER=
+##XUNITS=MINUTES
+##YUNITS=COUNTS
+##SOFTWARE=openlab
+##SCAN_MODE=positiv
+##TYPE=ms chromatogramm
+##FIRSTX=0.009
+##LASTX=10.001416666666668
+##MINX=0.009
+##MAXX=10.001416666666668
+##MINY=151.26661858034518
+##MAXY=33702.5
+##NPOINTS=1200
+##FIRSTY=33702.5
+##XUNITS=MINUTES
+##YUNITS=COUNTS
+##XYDATA=(XY..XY)
+0.009, 33702.5
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+0.0257, 11870.477386934672
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+9.809733333333334, 2390.611626248217
+9.818066666666668, 2979.2310863739435
+9.8264, 2862.8342391304345
+9.834733333333334, 2628.259575312562
+9.843066666666667, 2381.8071663493165
+9.8514, 2689.365150608418
+9.859733333333333, 2320.9127337488867
+9.868066666666667, 2780.3489137590523
+9.8764, 2676.768221003135
+9.884733333333333, 2719.856935014549
+9.893066666666666, 2792.05220713073
+9.901383333333333, 2938.0195599022004
+9.909733333333334, 2753.1940466448445
+9.918066666666666, 3277.16814159292
+9.9264, 3414.004297994269
+9.934733333333334, 2744.6439757778244
+9.943066666666668, 2873.305591818973
+9.951416666666667, 3357.435537401072
+9.959750000000001, 3846.6666666666665
+9.968083333333333, 3327.768087855297
+9.976416666666667, 4361.162331247942
+9.98475, 4003.1831395348836
+9.993083333333333, 5081.540028338646
+10.001416666666668, 6529.719020172911
+##END=$$ End of the data block
+
+`;
+
+export default hplcMsTicPosJcamp;
diff --git a/src/__tests__/fixtures/lc_ms_jcamp_uvvis.js b/src/__tests__/fixtures/lc_ms_jcamp_uvvis.js
new file mode 100644
index 00000000..2581dd42
--- /dev/null
+++ b/src/__tests__/fixtures/lc_ms_jcamp_uvvis.js
@@ -0,0 +1,48910 @@
+const hplcMsUvvisJcamp = `
+
+$$ === CHEMSPECTRA UVVIS PEAK TABLE ===
+##TITLE=908f81fc-5890-4b40-b630-40c8c39f2c97
+##JCAMP-DX=5.00
+##DATA TYPE=LC/MS
+##DATA CLASS=PEAK TABLE
+##SYMBOL=X, Y
+##ORIGIN=
+##OWNER=
+##XUNITS=RETENTION TIME
+##YUNITS=DETECTOR SIGNAL
+##$CSCATEGORY=UVVIS PEAK TABLE
+##PAGE=210.0
+##NPOINTS=6000
+##DATA TABLE= (XY..XY), PEAKS
+0.0, 41.00287628173828;
+0.0999937504529953, 41.16447448730469;
+0.1999875009059906, 41.23809814453125;
+0.2999812364578247, 41.27324295043945;
+0.3999750018119812, 41.219398498535156;
+0.4999687373638153, 41.06056594848633;
+0.5999624729156494, 40.87778854370117;
+0.6999562382698059, 40.772891998291016;
+0.7999500036239624, 40.74299240112305;
+0.8999437093734741, 40.73250198364258;
+0.9999374747276306, 40.724395751953125;
+1.099931240081787, 40.72638702392578;
+1.1999249458312988, 40.734046936035156;
+1.2999186515808105, 40.749244689941406;
+1.3999124765396118, 40.773921966552734;
+1.4999061822891235, 40.79354476928711;
+1.5999000072479248, 40.79488754272461;
+1.6998937129974365, 40.789344787597656;
+1.7998874187469482, 40.78770446777344;
+1.8998812437057495, 40.78060531616211;
+1.9998749494552612, 40.76580047607422;
+2.0998687744140625, 40.7547721862793;
+2.199862480163574, 40.75694274902344;
+2.299856185913086, 40.76033020019531;
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+2.4998435974121094, 40.77580642700195;
+2.599837303161621, 40.804691314697266;
+2.699831247329712, 40.841705322265625;
+2.7998249530792236, 40.883056640625;
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+2.999812364578247, 40.94611740112305;
+3.099806070327759, 40.95813751220703;
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+3.2997937202453613, 40.960052490234375;
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+18.098867416381836, 42.231849670410156;
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+18.69883155822754, 42.00390625;
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+20.098743438720703, 41.9086799621582;
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+$$ === CHEMSPECTRA INTEGRALS AND MULTIPLETS ===
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+$$ === CHEMSPECTRA PEAK TABLE EDIT ===
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+
+$$ === CHEMSPECTRA PEAK TABLE AUTO ===
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+##END=
+
+$$ === CHEMSPECTRA UVVIS PEAK TABLE ===
+##TITLE=908f81fc-5890-4b40-b630-40c8c39f2c97
+##JCAMP-DX=5.00
+##DATA TYPE=LC/MS
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+##ORIGIN=
+##OWNER=
+##XUNITS=RETENTION TIME
+##YUNITS=DETECTOR SIGNAL
+##$CSCATEGORY=UVVIS PEAK TABLE
+##PAGE=254.0
+##NPOINTS=6000
+##DATA TABLE= (XY..XY), PEAKS
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+$$ === CHEMSPECTRA INTEGRALS AND MULTIPLETS ===
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+$$ === CHEMSPECTRA PEAK TABLE EDIT ===
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+$$ === CHEMSPECTRA PEAK TABLE AUTO ===
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+
+$$ === CHEMSPECTRA UVVIS PEAK TABLE ===
+##TITLE=908f81fc-5890-4b40-b630-40c8c39f2c97
+##JCAMP-DX=5.00
+##DATA TYPE=LC/MS
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+##ORIGIN=
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+##XUNITS=RETENTION TIME
+##YUNITS=DETECTOR SIGNAL
+##$CSCATEGORY=UVVIS PEAK TABLE
+##PAGE=280.0
+##NPOINTS=6000
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+$$ === CHEMSPECTRA INTEGRALS AND MULTIPLETS ===
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+$$ === CHEMSPECTRA PEAK TABLE EDIT ===
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+$$ === CHEMSPECTRA PEAK TABLE AUTO ===
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+##END=
+
+$$ === CHEMSPECTRA UVVIS PEAK TABLE ===
+##TITLE=908f81fc-5890-4b40-b630-40c8c39f2c97
+##JCAMP-DX=5.00
+##DATA TYPE=LC/MS
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+##ORIGIN=
+##OWNER=
+##XUNITS=RETENTION TIME
+##YUNITS=DETECTOR SIGNAL
+##$CSCATEGORY=UVVIS PEAK TABLE
+##PAGE=580.0
+##NPOINTS=6000
+##DATA TABLE= (XY..XY), PEAKS
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+588.6632080078125, 0.21204352378845215;
+588.76318359375, 0.21497905254364014;
+588.8631591796875, 0.2184063196182251;
+588.9631958007812, 0.22238492965698242;
+589.0631713867188, 0.22623687982559204;
+589.1631469726562, 0.2290681004524231;
+589.2631225585938, 0.23085623979568481;
+589.3631591796875, 0.23289024829864502;
+589.463134765625, 0.23428350687026978;
+589.5631103515625, 0.23425370454788208;
+589.6631469726562, 0.2336651086807251;
+589.7631225585938, 0.23438036441802979;
+589.8630981445312, 0.23725628852844238;
+589.963134765625, 0.24115294218063354;
+590.0631103515625, 0.24627149105072021;
+590.1630859375, 0.2523064613342285;
+590.2630615234375, 0.2576783299446106;
+590.3630981445312, 0.2605915069580078;
+590.4630737304688, 0.2609044313430786;
+590.5630493164062, 0.25928765535354614;
+590.6630859375, 0.2566799521446228;
+590.7630615234375, 0.2551078796386719;
+590.863037109375, 0.2563744783401489;
+590.9630737304688, 0.2605915069580078;
+591.0630493164062, 0.266052782535553;
+591.1630249023438, 0.2716332674026489;
+591.2630004882812, 0.2765059471130371;
+591.363037109375, 0.28020888566970825;
+591.4630126953125, 0.2831891179084778;
+591.56298828125, 0.2862289547920227;
+591.6630249023438, 0.29034167528152466;
+591.7630004882812, 0.295981764793396;
+591.8629760742188, 0.30306726694107056;
+591.9629516601562, 0.31057000160217285;
+592.06298828125, 0.31729787588119507;
+592.1629638671875, 0.32270699739456177;
+592.262939453125, 0.3270953893661499;
+592.3629760742188, 0.3304779529571533;
+592.4629516601562, 0.3334805369377136;
+592.5629272460938, 0.33789873123168945;
+592.6629638671875, 0.3438517451286316;
+592.762939453125, 0.35156309604644775;
+592.8629150390625, 0.36090612411499023;
+592.962890625, 0.3710836172103882;
+593.0629272460938, 0.38063526153564453;
+593.1629028320312, 0.3878548741340637;
+593.2628784179688, 0.39371103048324585;
+593.3629150390625, 0.39846450090408325;
+593.462890625, 0.4021748900413513;
+593.5628662109375, 0.4063323140144348;
+593.6629028320312, 0.41235238313674927;
+593.7628784179688, 0.4200786352157593;
+593.8628540039062, 0.4289895296096802;
+593.9628295898438, 0.4386976361274719;
+594.0628662109375, 0.4490315914154053;
+594.162841796875, 0.45900046825408936;
+594.2628173828125, 0.4693269729614258;
+594.3628540039062, 0.48148632049560547;
+594.4628295898438, 0.49395114183425903;
+594.5628051757812, 0.505596399307251;
+594.662841796875, 0.5158707499504089;
+594.7628173828125, 0.5266889929771423;
+594.86279296875, 0.5384385585784912;
+594.9627685546875, 0.5499571561813354;
+595.0628051757812, 0.5611777305603027;
+595.1627807617188, 0.5729198455810547;
+595.2627563476562, 0.5864948034286499;
+595.36279296875, 0.6010010838508606;
+595.4627685546875, 0.6146430969238281;
+595.562744140625, 0.6279423832893372;
+595.6627807617188, 0.6418973207473755;
+595.7627563476562, 0.6567314267158508;
+595.8627319335938, 0.6720051169395447;
+595.9627075195312, 0.6874650716781616;
+596.062744140625, 0.7033571600914001;
+596.1627197265625, 0.718921422958374;
+596.2626953125, 0.7346794009208679;
+596.3627319335938, 0.7507279515266418;
+596.4627075195312, 0.767044723033905;
+596.5626831054688, 0.7840469479560852;
+596.6626586914062, 0.8022114634513855;
+596.7626953125, 0.8225142955780029;
+596.8626708984375, 0.8445307612419128;
+596.962646484375, 0.8680820465087891;
+597.0626831054688, 0.8936077356338501;
+597.1626586914062, 0.9213685989379883;
+597.2626342773438, 0.9518489241600037;
+597.3626708984375, 0.9830892086029053;
+597.462646484375, 1.0133981704711914;
+597.5626220703125, 1.0435134172439575;
+597.66259765625, 1.0738074779510498;
+597.7626342773438, 1.1059045791625977;
+597.8626098632812, 1.140400767326355;
+597.9625854492188, 1.1793150901794434;
+598.0626220703125, 1.2233331203460693;
+598.16259765625, 1.2708828449249268;
+598.2625732421875, 1.322418451309204;
+598.3626098632812, 1.3768746852874756;
+598.4625854492188, 1.4332085847854614;
+598.5625610351562, 1.490756869316101;
+598.6625366210938, 1.5508532524108887;
+598.7625732421875, 1.6156210899353027;
+598.862548828125, 1.6836152076721191;
+598.9625244140625, 1.7529056072235107;
+599.0625610351562, 1.8221960067749023;
+599.1625366210938, 1.8914566040039062;
+599.2625122070312, 1.9611046314239502;
+599.362548828125, 2.0296945571899414;
+599.4625244140625, 2.0957961082458496;
+599.5625, 2.158947229385376;
+599.6624755859375, 2.22019100189209;
+599.7625122070312, 2.273432970046997;
+599.8624877929688, 2.284616231918335;
+##END=
+
+$$ === CHEMSPECTRA INTEGRALS AND MULTIPLETS ===
+##PAGE=580.0
+##$OBSERVEDINTEGRALS= (X Y Z)
+##$OBSERVEDMULTIPLETS=
+##$OBSERVEDMULTIPLETSPEAKS=
+##END=
+
+$$ === CHEMSPECTRA PEAK TABLE EDIT ===
+##TITLE=908f81fc-5890-4b40-b630-40c8c39f2c97
+##JCAMP-DX=5.00
+##DATA TYPE=LC/MSPEAKTABLE
+##DATA CLASS=PEAKTABLE
+##$CSCATEGORY=EDIT_PEAK
+##$CSTHRESHOLD=0.05
+##MAXX=599.8624877929688
+##MAXY=4.565968990325928
+##MINX=0.0
+##MINY=-3.1611175537109375
+##PAGE=580.0
+##NPOINTS=0
+##PEAKTABLE= (XY..XY)
+##END=
+
+$$ === CHEMSPECTRA PEAK TABLE AUTO ===
+##TITLE=908f81fc-5890-4b40-b630-40c8c39f2c97
+##JCAMP-DX=5.00
+##DATA TYPE=LC/MSPEAKTABLE
+##DATA CLASS=PEAKTABLE
+##$CSCATEGORY=AUTO_PEAK
+##$CSTHRESHOLD=0.05
+##MAXX=599.8624877929688
+##MAXY=4.565968990325928
+##MINX=0.0
+##MINY=-3.1611175537109375
+##PAGE=580.0
+##NPOINTS=100
+##PEAKTABLE= (XY..XY)
+84.99468231201172, 4.565968990325928
+55.39653396606445, 4.319600582122803
+54.09661865234375, 4.277393341064453
+59.29629135131836, 3.1173973083496094
+71.09555053710938, 3.015316963195801
+52.79669952392578, 2.523221015930176
+68.99568176269531, 2.290226459503174
+61.49615478515625, 1.5813038349151611
+215.58651733398438, 0.6817057728767395
+214.48658752441406, 0.6767958402633667
+216.78643798828125, 0.6584674119949341
+186.48834228515625, 0.6503090262413025
+211.88674926757812, 0.649869441986084
+212.28672790527344, 0.6483569741249084
+217.786376953125, 0.6480365991592407
+218.58633422851562, 0.6462410092353821
+211.08680725097656, 0.6410852074623108
+188.08824157714844, 0.6361976265907288
+187.48828125, 0.6344616413116455
+189.2881622314453, 0.6241053342819214
+208.48696899414062, 0.6099268794059753
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+221.68614196777344, 0.6063058972358704
+183.8885040283203, 0.6005764007568359
+190.4880828857422, 0.5977600812911987
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+206.48709106445312, 0.571712851524353
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+277.0826721191406, 0.5182474851608276
+279.6824951171875, 0.5179122090339661
+281.682373046875, 0.5178079009056091
+231.28553771972656, 0.5160048604011536
+231.885498046875, 0.5155205726623535
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+282.7823181152344, 0.5144327878952026
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+286.0821228027344, 0.5136206746101379
+262.18359375, 0.5134269595146179
+284.2822265625, 0.5129054188728333
+169.48939514160156, 0.512830913066864
+267.4832763671875, 0.5119368433952332
+283.3822937011719, 0.5114451050758362
+170.18936157226562, 0.5105659365653992
+240.28497314453125, 0.5105063319206238
+261.5836486816406, 0.5096495151519775
+235.38528442382812, 0.5065128207206726
+256.5839538574219, 0.5056858062744141
+258.9837951660156, 0.5055069923400879
+237.88511657714844, 0.5045533180236816
+257.68389892578125, 0.5043298006057739
+290.08184814453125, 0.5036816000938416
+287.8819885253906, 0.5019605159759521
+260.083740234375, 0.501483678817749
+236.1852264404297, 0.5006343126296997
+178.58883666992188, 0.49930810928344727
+241.88487243652344, 0.4976987838745117
+291.5817565917969, 0.49533694982528687
+255.08404541015625, 0.493071973323822
+252.38421630859375, 0.4929378628730774
+253.58413696289062, 0.49230456352233887
+##END=
+
+`;
+
+export default hplcMsUvvisJcamp;
diff --git a/src/__tests__/fixtures/lc_ms_jcamp_uvvis_chemstation.js b/src/__tests__/fixtures/lc_ms_jcamp_uvvis_chemstation.js
new file mode 100644
index 00000000..7f06b087
--- /dev/null
+++ b/src/__tests__/fixtures/lc_ms_jcamp_uvvis_chemstation.js
@@ -0,0 +1,15426 @@
+const lcMsUvvisChemstationJcamp = `
+
+$$ === CHEMSPECTRA UVVIS PEAK TABLE ===
+##TITLE=618becfe-a0ce-4983-ba36-5fdcbb7ed595
+##JCAMP-DX=5.00
+##DATA TYPE=LC/MS
+##DATA CLASS=PEAK TABLE
+##SYMBOL=X, Y
+##ORIGIN=
+##OWNER=
+##XUNITS=RETENTION TIME
+##YUNITS=DETECTOR SIGNAL
+##UNITS=, MINUTES, ARBITRARY UNITS
+##$CSCATEGORY=UVVIS PEAK TABLE
+##PAGE=230
+##NPOINTS=3001
+##DATA TABLE= (XY..XY), PEAKS
+-0.0435, -4374704305.0;
+-0.03683333333333333, -4479966680.0;
+-0.03016666666666666, -4505229650.0;
+-0.023499999999999997, -3907339360.0;
+-0.01683333333333333, -3482079365.0;
+-0.010166666666666664, -3195765705.0;
+-0.003499999999999996, -3309449070.0;
+0.003166666666666672, -3498921345.0;
+0.00983333333333334, -3389448475.0;
+0.016500000000000008, -3667341145.0;
+0.02316666666666667, -3886286885.0;
+0.029833333333333337, -3915760350.0;
+0.036500000000000005, -3553657780.0;
+0.04316666666666667, -3347343525.0;
+0.04983333333333334, -3461026890.0;
+0.05650000000000001, -4273652425.0;
+0.06316666666666668, -4892595190.0;
+0.06983333333333334, -4648386480.0;
+0.07650000000000001, -3625236195.0;
+0.08316666666666668, -2888399570.0;
+0.08983333333333333, -2863136600.0;
+0.09650000000000002, -2938925510.0;
+0.10316666666666667, -3178923725.0;
+0.10983333333333335, -3663130650.0;
+0.1165, -4383125295.0;
+0.12316666666666669, -4543124105.0;
+0.12983333333333336, -4147337575.0;
+0.1365, -3056819370.0;
+0.14316666666666666, -1675777010.0;
+0.14983333333333337, -581048310.0;
+0.15650000000000003, 67367920.0;
+0.16316666666666668, 298945145.0;
+0.16983333333333334, 593679795.0;
+0.1765, 610521775.0;
+0.1831666666666667, 513680390.0;
+0.18983333333333335, 239998215.0;
+0.1965, 214735245.0;
+0.20316666666666666, -172630295.0;
+0.20983333333333337, -871572465.0;
+0.21650000000000003, -1629461565.0;
+0.22316666666666668, -2223141360.0;
+0.2298333333333334, -2172615420.0;
+0.23650000000000004, -2399982150.0;
+0.2431666666666667, -2408403140.0;
+0.24983333333333335, -2319982745.0;
+0.25650000000000006, -1903143740.0;
+0.2631666666666667, -1827354830.0;
+0.26983333333333337, -2025248095.0;
+0.2765, -1793670870.0;
+0.2831666666666667, -989466325.0;
+0.2898333333333334, -168419800.0;
+0.29650000000000004, 324208115.0;
+0.3031666666666667, 597890290.0;
+0.30983333333333335, 669468705.0;
+0.31650000000000006, 134735840.0;
+0.3231666666666667, -1246306520.0;
+0.32983333333333337, -2766295215.0;
+0.3365, -3692604115.0;
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+0.35650000000000004, -2715769275.0;
+0.3631666666666667, -2126299975.0;
+0.3698333333333334, -1237885530.0;
+0.37650000000000006, -526311875.0;
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+0.41650000000000004, -383155045.0;
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+0.43650000000000005, -155788315.0;
+0.4431666666666667, -235787720.0;
+0.44983333333333336, -143156830.0;
+0.4565, 193682770.0;
+0.4631666666666667, 328418610.0;
+0.46983333333333344, 122104355.0;
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+0.5365000000000001, -1755776415.0;
+0.5431666666666667, -1650514040.0;
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+19.6165, 985255830.0;
+19.623166666666666, 774731080.0;
+19.629833333333334, 871572465.0;
+19.636499999999998, 1069465730.0;
+19.643166666666666, 1141044145.0;
+19.649833333333333, 1284200975.0;
+19.6565, 1469462755.0;
+19.663166666666665, 1557883150.0;
+19.669833333333333, 1397884340.0;
+19.6765, 1094728700.0;
+19.683166666666665, 791573060.0;
+19.689833333333333, 555785340.0;
+19.6965, 614732270.0;
+19.703166666666668, 959992860.0;
+19.709833333333332, 1448410280.0;
+19.7165, 1692618990.0;
+19.723166666666668, 1726302950.0;
+19.729833333333332, 1498936220.0;
+19.7365, 1107360185.0;
+19.743166666666667, 728415635.0;
+19.74983333333333, 534732865.0;
+19.7565, 568416825.0;
+19.763166666666667, 496838410.0;
+19.769833333333334, 732626130.0;
+19.7765, 1065255235.0;
+19.783166666666666, 1216833055.0;
+19.789833333333334, 1002097810.0;
+19.796499999999998, 669468705.0;
+19.803166666666666, 656837220.0;
+19.809833333333334, 505259400.0;
+19.8165, 370523560.0;
+19.823166666666665, 181051285.0;
+19.829833333333333, 286313660.0;
+19.8365, 719994645.0;
+19.843166666666665, 1044202760.0;
+19.849833333333333, 1157886125.0;
+19.8565, 774731080.0;
+19.863166666666665, 454733460.0;
+19.869833333333332, 105262375.0;
+19.8765, -425259995.0;
+19.883166666666668, -875782960.0;
+19.889833333333332, -938940385.0;
+19.8965, -547364350.0;
+19.903166666666667, -197893265.0;
+19.90983333333333, -58946930.0;
+19.9165, -29473465.0;
+19.923166666666667, 16841980.0;
+19.929833333333335, -189472275.0;
+19.9365, -345260590.0;
+19.943166666666666, -421049500.0;
+19.949833333333334, -185261780.0;
+19.9565, 42104950.0;
+##END=
+
+$$ === CHEMSPECTRA INTEGRALS AND MULTIPLETS ===
+##PAGE=400
+##$OBSERVEDINTEGRALS= (X Y Z)
+##$OBSERVEDMULTIPLETS=
+##$OBSERVEDMULTIPLETSPEAKS=
+##END=
+
+$$ === CHEMSPECTRA PEAK TABLE EDIT ===
+##TITLE=618becfe-a0ce-4983-ba36-5fdcbb7ed595
+##JCAMP-DX=5.00
+##DATA TYPE=LC/MSPEAKTABLE
+##DATA CLASS=PEAKTABLE
+##$CSCATEGORY=EDIT_PEAK
+##$CSTHRESHOLD=0.05
+##MAXX=19.9565
+##MAXY=133481112490.0
+##MINX=-0.0435
+##MINY=-87696189860.0
+##PAGE=400
+##NPOINTS=0
+##PEAKTABLE= (XY..XY)
+##END=
+
+$$ === CHEMSPECTRA PEAK TABLE AUTO ===
+##TITLE=618becfe-a0ce-4983-ba36-5fdcbb7ed595
+##JCAMP-DX=5.00
+##DATA TYPE=LC/MSPEAKTABLE
+##DATA CLASS=PEAKTABLE
+##$CSCATEGORY=AUTO_PEAK
+##$CSTHRESHOLD=0.05
+##MAXX=19.9565
+##MAXY=133481112490.0
+##MINX=-0.0435
+##MINY=-87696189860.0
+##PAGE=400
+##NPOINTS=92
+##PEAKTABLE= (XY..XY)
+1.2098333333333333, 133481112490.0
+18.183166666666665, 43313362065.0
+18.129833333333334, 41869162280.0
+18.063166666666667, 39229181915.0
+2.6298333333333335, 28172422045.0
+2.8298333333333336, 23751402295.0
+17.743166666666667, 19616696205.0
+17.683166666666665, 17852498800.0
+18.509833333333333, 17692499990.0
+12.249833333333335, 14690417055.0
+12.669833333333335, 14677785570.0
+12.463166666666668, 14572523195.0
+12.563166666666667, 14425155870.0
+12.723166666666668, 14324103990.0
+12.336500000000001, 14185157655.0
+12.289833333333334, 13911475480.0
+12.123166666666668, 13793581620.0
+18.583166666666667, 13654635285.0
+12.0165, 13406216080.0
+3.043166666666667, 13372532120.0
+2.9498333333333338, 13145165390.0
+3.0165, 13094639450.0
+17.603166666666667, 12972535095.0
+12.769833333333334, 12884114700.0
+12.183166666666667, 12863062225.0
+11.989833333333335, 12833588760.0
+2.989833333333334, 12724115890.0
+17.543166666666668, 12391486785.0
+11.763166666666667, 12286224410.0
+11.923166666666667, 12197804015.0
+12.849833333333335, 12134646590.0
+11.609833333333334, 11355705015.0
+11.889833333333334, 11258863630.0
+11.723166666666668, 10804130170.0
+13.043166666666668, 10652552350.0
+12.976500000000001, 10399922650.0
+11.823166666666667, 10265186810.0
+11.463166666666668, 10244134335.0
+11.543166666666668, 9797821865.0
+12.949833333333334, 9595718105.0
+17.42983333333333, 9410456325.0
+11.669833333333335, 9351509395.0
+17.449833333333334, 9322035930.0
+14.656500000000001, 9254668010.0
+18.6765, 9132563655.0
+14.309833333333334, 8892565440.0
+13.989833333333335, 8669409205.0
+18.7365, 8593620295.0
+11.283166666666668, 8429410990.0
+11.236500000000001, 8269412180.0
+15.803166666666668, 8122044855.0
+13.556500000000002, 8084150400.0
+11.209833333333334, 8054676935.0
+15.203166666666668, 8004150995.0
+13.109833333333334, 7911520105.0
+15.2765, 7882046640.0
+13.736500000000001, 7776784265.0
+14.483166666666667, 7705205850.0
+15.629833333333334, 7705205850.0
+15.643166666666668, 7692574365.0
+11.363166666666668, 7688363870.0
+11.1765, 7671521890.0
+15.683166666666668, 7633627435.0
+14.603166666666668, 7620995950.0
+14.709833333333334, 7591522485.0
+11.023166666666668, 7578891000.0
+11.109833333333334, 7528365060.0
+15.169833333333335, 7515733575.0
+14.069833333333335, 7477839120.0
+15.549833333333334, 7439944665.0
+10.863166666666668, 7423102685.0
+13.903166666666667, 7414681695.0
+11.156500000000001, 7397839715.0
+13.296500000000002, 7364155755.0
+14.249833333333335, 7355734765.0
+14.376500000000002, 7338892785.0
+10.929833333333335, 7288366845.0
+15.0165, 7288366845.0
+15.529833333333334, 7288366845.0
+13.216500000000002, 7254682885.0
+15.376500000000002, 7250472390.0
+14.769833333333334, 7098894570.0
+13.363166666666668, 7077842095.0
+14.429833333333335, 7018895165.0
+15.403166666666667, 6917843285.0
+13.789833333333334, 6888369820.0
+13.669833333333335, 6875738335.0
+14.2765, 6854685860.0
+15.456500000000002, 6812580910.0
+15.583166666666667, 6791528435.0
+13.1765, 6757844475.0
+15.429833333333335, 6715739525.0
+##END=
+
+
+`;
+
+export default lcMsUvvisChemstationJcamp;
diff --git a/src/__tests__/units/actions/curve.test.tsx b/src/__tests__/units/actions/curve.test.tsx
index 9245600c..9a22763d 100644
--- a/src/__tests__/units/actions/curve.test.tsx
+++ b/src/__tests__/units/actions/curve.test.tsx
@@ -32,6 +32,15 @@ describe('Test redux actions for curve', () => {
expect(type).toEqual(CURVE.SET_ALL_CURVES)
expect(payload).toEqual(listCurves)
})
+
+ it('Set all curves with optional meta (LC-MS hints)', () => {
+ const listCurves = [{ curve: 1 }]
+ const meta = { idDt: '42', lcmsUvvisWavelength: 254 }
+ const action = setAllCurves(listCurves, meta)
+ expect(action.type).toEqual(CURVE.SET_ALL_CURVES)
+ expect(action.payload).toEqual(listCurves)
+ expect(action.meta).toEqual(meta)
+ })
})
describe('Test should display all curves', () => {
diff --git a/src/__tests__/units/actions/lcms.test.tsx b/src/__tests__/units/actions/lcms.test.tsx
new file mode 100644
index 00000000..d1e68c68
--- /dev/null
+++ b/src/__tests__/units/actions/lcms.test.tsx
@@ -0,0 +1,221 @@
+import {
+ selectWavelength,
+ changeTic,
+ updateCurrentPageValue,
+ clearIntegrationAllHplcMs,
+ clearAllPeaksHplcMs,
+} from "../../../actions/hplc_ms";
+import { clickUiTarget } from "../../../actions/ui";
+import { HPLC_MS } from "../../../constants/action_type";
+import { ExtractJcamp, buildLcmsMsPageJcamp } from "../../../helpers/chem";
+import { LIST_LAYOUT } from "../../../constants/list_layout";
+import { getLcMsInfo, splitAndReindexEntities } from "../../../helpers/extractEntityLCMS";
+import { shouldDisplayLcmsSubViewerAt } from "../../../sagas/saga_ui";
+import hplcMsTicPosJcamp from "../../fixtures/lc_ms_jcamp_tic_pos";
+import hplcMsTicNegJcamp from "../../fixtures/lc_ms_jcamp_tic_neg";
+import hplcMsUvvisJcamp from "../../fixtures/lc_ms_jcamp_uvvis";
+import lcMsMzChemstationJcamp from "../../fixtures/lc_ms_jcamp_mz_chemstation";
+
+const hasSpectrumData = (entity: any) => {
+ const data = entity?.spectra?.[0]?.data?.[0];
+ return Array.isArray(data?.x) && data.x.length > 0
+ && Array.isArray(data?.y) && data.y.length > 0;
+};
+
+const extractPages = (entity: any) => {
+ const rawPages = (entity?.spectra || []).map((sp: any) => sp.pageValue ?? sp.page);
+ const parsed = rawPages
+ .map((value: any) => parseFloat(String(value).match(/[-+]?\d*\.?\d+(?:[eE][-+]?\d+)?/)?.[0] || ''))
+ .filter((value: number) => Number.isFinite(value));
+ return parsed;
+};
+
+const buildMzEntity = (polarity: 'positive' | 'negative' | 'neutral', pageValues: number[]) => ({
+ layout: LIST_LAYOUT.LC_MS,
+ lcmsKind: 'mz',
+ lcmsPolarity: polarity,
+ title: `ms-${polarity}`,
+ spectra: pageValues.map((pageValue) => ({
+ pageValue,
+ page: String(pageValue),
+ pageSymbol: String(pageValue),
+ xUnit: 'm/z',
+ yUnit: 'Intensity',
+ data: [{ x: [100, 101, 102], y: [10, 15, 8] }],
+ })),
+});
+
+describe('LCMS actions', () => {
+ it('selectWavelength returns correct action', () => {
+ const payload = { target: { value: 254 } };
+ const action = selectWavelength(payload);
+ expect(action.type).toEqual(HPLC_MS.UPDATE_UVVIS_WAVE_LENGTH);
+ expect(action.payload).toEqual(payload);
+ });
+
+ it('changeTic maps numeric values to polarity', () => {
+ expect(changeTic({ target: { value: 0 } }).payload.polarity).toEqual('positive');
+ expect(changeTic({ target: { value: 1 } }).payload.polarity).toEqual('negative');
+ expect(changeTic({ target: { value: 2 } }).payload.polarity).toEqual('neutral');
+ });
+
+ it('changeTic keeps explicit polarity', () => {
+ expect(changeTic({ polarity: 'negative' }).payload.polarity).toEqual('negative');
+ expect(changeTic({ polarity: 'positive' }).payload.polarity).toEqual('positive');
+ });
+
+ it('updateCurrentPageValue returns correct action', () => {
+ const action = updateCurrentPageValue(1.234);
+ expect(action.type).toEqual(HPLC_MS.UPDATE_CURRENT_PAGE_VALUE);
+ expect(action.payload).toEqual({ currentPageValue: 1.234 });
+ });
+
+ it('clearIntegrationAllHplcMs returns correct action', () => {
+ const action = clearIntegrationAllHplcMs({ source: 'test' });
+ expect(action.type).toEqual(HPLC_MS.CLEAR_INTEGRATION_ALL_HPLCMS);
+ expect(action.payload).toEqual({ source: 'test' });
+ });
+
+ it('clearAllPeaksHplcMs returns correct action', () => {
+ const action = clearAllPeaksHplcMs({ source: 'test' });
+ expect(action.type).toEqual(HPLC_MS.CLEAR_ALL_PEAKS_HPLCMS);
+ expect(action.payload).toEqual({ source: 'test' });
+ });
+
+ it('clickUiTarget keeps the LCMS TIC source hint', () => {
+ const action = clickUiTarget(
+ { x: 1.234, y: 42 },
+ true,
+ 0,
+ 1,
+ false,
+ 'lcms_tic' as any,
+ );
+ expect(action.payload).toEqual({ x: 1.234, y: 42 });
+ expect(action.sourceHint).toEqual('lcms_tic');
+ expect(action.jcampIdx).toEqual(1);
+ });
+
+ it('opens the LCMS subviewer from TIC clicks in zoom mode', () => {
+ expect(shouldDisplayLcmsSubViewerAt({
+ isLcmsLayout: true,
+ payload: { x: 1.234, y: 42 },
+ sourceHint: 'lcms_tic',
+ uiSweepType: 'zoom in',
+ })).toEqual(true);
+
+ expect(shouldDisplayLcmsSubViewerAt({
+ isLcmsLayout: true,
+ payload: { x: 1.234, y: 42 },
+ sourceHint: 'lcms_tic',
+ uiSweepType: 'peak add',
+ })).toEqual(false);
+
+ expect(shouldDisplayLcmsSubViewerAt({
+ isLcmsLayout: true,
+ payload: { x: 1.234, y: 42 },
+ sourceHint: null,
+ uiSweepType: 'zoom in',
+ })).toEqual(false);
+ });
+});
+
+describe('LCMS ExtractJcamp', () => {
+ it('Extract TIC (positive) with data and layout', () => {
+ const entity = ExtractJcamp(hplcMsTicPosJcamp);
+ expect(entity.layout).toEqual(LIST_LAYOUT.LC_MS);
+ expect(hasSpectrumData(entity)).toEqual(true);
+ expect(getLcMsInfo(entity).kind).toEqual('tic');
+ });
+
+ it('Extract TIC (negative) with data and layout', () => {
+ const entity = ExtractJcamp(hplcMsTicNegJcamp);
+ expect(entity.layout).toEqual(LIST_LAYOUT.LC_MS);
+ expect(hasSpectrumData(entity)).toEqual(true);
+ expect(getLcMsInfo(entity).kind).toEqual('tic');
+ });
+
+ it('Extract UVVIS with data and layout', () => {
+ const entity: any = ExtractJcamp(hplcMsUvvisJcamp);
+ expect(entity.layout).toEqual(LIST_LAYOUT.LC_MS);
+ expect(Array.isArray(entity.features)).toEqual(true);
+ expect(entity.features.length).toBeGreaterThan(0);
+ expect(hasSpectrumData(entity)).toEqual(true);
+ expect(getLcMsInfo(entity).kind).toEqual('uvvis');
+ });
+
+ it('Extract UVVIS reads ##$CSLCMSMZPAGE from first CHEMSPECTRA UVVIS peak table block', () => {
+ const injected = hplcMsUvvisJcamp.replace(
+ '$$ === CHEMSPECTRA UVVIS PEAK TABLE ===\n',
+ '$$ === CHEMSPECTRA UVVIS PEAK TABLE ===\n##$CSLCMSMZPAGE=1.234\n',
+ );
+ const entity: any = ExtractJcamp(injected);
+ expect(entity.lcms_mz_page).toBeCloseTo(1.234);
+ });
+
+ it('Extract UVVIS ignores empty ##$CSLCMSMZPAGE (fallback: no lcms_mz_page key)', () => {
+ const injected = hplcMsUvvisJcamp.replace(
+ '$$ === CHEMSPECTRA UVVIS PEAK TABLE ===\n',
+ '$$ === CHEMSPECTRA UVVIS PEAK TABLE ===\n##$CSLCMSMZPAGE=\n',
+ );
+ const entity: any = ExtractJcamp(injected);
+ expect(entity.lcms_mz_page).toBeUndefined();
+ });
+
+ it('Extract Chemstation MZ with multiple pages', () => {
+ const entity: any = ExtractJcamp(lcMsMzChemstationJcamp);
+ expect(entity.layout).toEqual(LIST_LAYOUT.LC_MS);
+ expect(Array.isArray(entity.features)).toEqual(true);
+ expect(entity.features.length).toBeGreaterThan(0);
+ const pages = extractPages(entity);
+ expect(new Set(pages).size).toBeGreaterThan(1);
+ });
+});
+
+describe('LCMS grouping', () => {
+ it('Split entities into TIC/UVVIS/MZ groups', () => {
+ const entities = [
+ ExtractJcamp(hplcMsTicPosJcamp),
+ ExtractJcamp(hplcMsTicNegJcamp),
+ ExtractJcamp(hplcMsUvvisJcamp),
+ ExtractJcamp(lcMsMzChemstationJcamp),
+ ];
+ const { ticEntities, uvvisEntities, mzEntities } = splitAndReindexEntities(entities);
+ expect(ticEntities.length).toBeGreaterThanOrEqual(2);
+ expect(uvvisEntities.length).toBeGreaterThanOrEqual(1);
+ expect(mzEntities.length).toBeGreaterThanOrEqual(1);
+ });
+});
+
+describe('LCMS MS page on request', () => {
+ it('chooses the MS source from requested polarity and returns a single-page JCAMP', () => {
+ const positiveEntity = buildMzEntity('positive', [1.16165161, 2.5]);
+ const negativeEntity = buildMzEntity('negative', [1.16165161]);
+
+ const result = buildLcmsMsPageJcamp(
+ [positiveEntity, negativeEntity],
+ { retentionTime: '1.16165161', polarity: 'positive' },
+ );
+
+ expect(result.selection.msSourceChosen?.polarity).toEqual('positive');
+ expect(result.selection.pageChosen?.selected).toEqual('1.16165161');
+ expect(result.selection.fallbackApplied).toEqual(false);
+ expect(result.jcamp).toContain('##PAGE=1.16165161');
+ expect(result.jcamp.match(/##PAGE=/g)).toHaveLength(1);
+ expect(result.jcamp).not.toContain('##PAGE=2.5');
+ });
+
+ it('uses the only MS source even when polarity is not discriminant', () => {
+ const onlyMsEntity = buildMzEntity('neutral', [1.16165161, 1.8]);
+
+ const result = buildLcmsMsPageJcamp(
+ [onlyMsEntity],
+ { retentionTime: '1.16165161', polarity: 'negative' },
+ );
+
+ expect(result.selection.msSourceChosen?.polarity).toEqual('neutral');
+ expect(result.selection.fallbackApplied).toEqual(true);
+ expect(result.jcamp).toContain('##PAGE=1.16165161');
+ expect(result.jcamp.match(/##PAGE=/g)).toHaveLength(1);
+ });
+});
diff --git a/src/__tests__/units/components/cmd_bar/r05_submit_btn.test.js b/src/__tests__/units/components/cmd_bar/r05_submit_btn.test.js
index 584c2bd2..42f6c89e 100644
--- a/src/__tests__/units/components/cmd_bar/r05_submit_btn.test.js
+++ b/src/__tests__/units/components/cmd_bar/r05_submit_btn.test.js
@@ -4,9 +4,13 @@ import { fireEvent, render } from '@testing-library/react';
import '@testing-library/jest-dom';
import BtnSubmit from '../../../../components/cmd_bar/r05_submit_btn';
+import Format from '../../../../helpers/format';
jest.mock('../../../../helpers/extractPeaksEdit', () => ({
- extractPeaksEdit: jest.fn(() => [{ x: 1, y: 2 }]),
+ extractPeaksEdit: () => [{ x: 1, y: 2 }],
+ formatLcmsPeaksForBackend: () => [{ peakMock: true }],
+ formatLcmsIntegralsForBackend: () => [{ integralMock: true }],
+ getLcmsMzPageData: () => ({ mzPageDataMock: true }),
}));
const mockStore = configureStore([]);
@@ -27,6 +31,7 @@ const buildBaseState = (overrides = {}) => ({
axesUnits: { axes: [{ xUnit: '', yUnit: '' }] },
detector: {},
meta: { dscMetaData: {} },
+ hplcMs: {},
...overrides,
});
@@ -109,4 +114,76 @@ describe('
', () => {
expect(noFlagsPayload.spectra_list[0]).not.toHaveProperty('keepPred');
expect(noFlagsPayload.spectra_list[0]).not.toHaveProperty('simulatenmr');
});
+
+ describe('layout LC/MS', () => {
+ const uvvisFeature = { xUnit: 'min', yUnit: 'mAU', scanAutoTarget: 1, thresRef: 3 };
+ let formatedLcmsSpy;
+
+ beforeEach(() => {
+ formatedLcmsSpy = jest.spyOn(Format, 'formatedLCMS').mockReturnValue('lcms_head_text');
+ });
+
+ afterEach(() => {
+ formatedLcmsSpy.mockRestore();
+ });
+
+ it('replicates lcms_* onto each UVVIS entry in spectra_list', () => {
+ const operationValue = jest.fn();
+ const state = buildBaseState({
+ layout: 'LC/MS',
+ curve: {
+ curveIdx: 0,
+ listCurves: [
+ { lcmsKind: 'uvvis', feature: { ...uvvisFeature, scanAutoTarget: 1 } },
+ { lcmsKind: 'uvvis', feature: { ...uvvisFeature, scanAutoTarget: 2 } },
+ ],
+ },
+ hplcMs: {
+ uvvis: { selectedWaveLength: 220 },
+ tic: { currentPageValue: 1.25 },
+ },
+ });
+
+ renderBtnSubmit(state, operationValue);
+
+ const payload = operationValue.mock.calls[0][0];
+ expect(payload.spectra_list).toHaveLength(2);
+ payload.spectra_list.forEach((entry) => {
+ expect(entry.lcms_peaks).toEqual([{ peakMock: true }]);
+ expect(entry.lcms_integrals).toEqual([{ integralMock: true }]);
+ expect(entry.lcms_integrations_export).toBe('percent');
+ expect(entry.lcms_peaks_text).toBe('lcms_head_text');
+ expect(entry.lcms_uvvis_wavelength).toBe(220);
+ expect(entry.lcms_mz_page).toBe(1.25);
+ expect(entry.lcms_mz_page_data).toEqual({ mzPageDataMock: true });
+ });
+ expect(payload.lcms_peaks).toEqual([{ peakMock: true }]);
+ expect(formatedLcmsSpy).toHaveBeenCalled();
+ });
+
+ it('with no UVVIS in listCurves (fallback to feature), no lcms_* on the spectrum item', () => {
+ const operationValue = jest.fn();
+ const state = buildBaseState({
+ layout: 'LC/MS',
+ curve: {
+ curveIdx: 0,
+ listCurves: [{ lcmsKind: 'tic', feature: uvvisFeature }],
+ },
+ hplcMs: {
+ uvvis: { selectedWaveLength: 210 },
+ tic: { currentPageValue: 0.5 },
+ },
+ });
+
+ renderBtnSubmit(state, operationValue);
+
+ const payload = operationValue.mock.calls[0][0];
+ expect(payload.spectra_list).toHaveLength(1);
+ const entry = payload.spectra_list[0];
+ expect(entry).not.toHaveProperty('lcms_peaks');
+ expect(entry).not.toHaveProperty('lcms_integrals');
+ expect(entry).not.toHaveProperty('lcms_peaks_text');
+ expect(payload.lcms_peaks).toEqual([{ peakMock: true }]);
+ });
+ });
});
diff --git a/src/__tests__/units/components/d3_line_rect.test.js b/src/__tests__/units/components/d3_line_rect.test.js
new file mode 100644
index 00000000..07b08b07
--- /dev/null
+++ b/src/__tests__/units/components/d3_line_rect.test.js
@@ -0,0 +1,51 @@
+import { isLcmsMsPageLoading } from '../../../components/d3_line_rect/index';
+
+describe('isLcmsMsPageLoading', () => {
+ const buildMzEntity = (polarity, pageValues) => ({
+ layout: 'LC/MS',
+ lcmsKind: 'mz',
+ lcmsPolarity: polarity,
+ features: pageValues.map((pageValue) => ({
+ pageValue,
+ data: [{ x: [100, 101], y: [10, 5] }],
+ })),
+ });
+
+ it('returns true when the requested RT is not available yet', () => {
+ const state = {
+ tic: {
+ polarity: 'positive',
+ currentPageValue: 2.5,
+ },
+ };
+
+ expect(isLcmsMsPageLoading([
+ buildMzEntity('positive', [1.2]),
+ ], state)).toEqual(true);
+ });
+
+ it('returns false when the requested RT is already present', () => {
+ const state = {
+ tic: {
+ polarity: 'negative',
+ currentPageValue: 2.5,
+ },
+ };
+
+ expect(isLcmsMsPageLoading([
+ buildMzEntity('positive', [1.2]),
+ buildMzEntity('negative', [2.5]),
+ ], state)).toEqual(false);
+ });
+
+ it('returns true when no MS page has been received yet', () => {
+ const state = {
+ tic: {
+ polarity: 'positive',
+ currentPageValue: 2.5,
+ },
+ };
+
+ expect(isLcmsMsPageLoading([], state)).toEqual(true);
+ });
+});
diff --git a/src/__tests__/units/components/hplc_viewer.test.js b/src/__tests__/units/components/hplc_viewer.test.js
new file mode 100644
index 00000000..16828f79
--- /dev/null
+++ b/src/__tests__/units/components/hplc_viewer.test.js
@@ -0,0 +1,99 @@
+import React from 'react';
+import { render, screen } from '@testing-library/react';
+import '@testing-library/jest-dom';
+import configureStore from 'redux-mock-store';
+import { Provider } from 'react-redux';
+import { createTheme } from '@mui/material';
+import { ThemeProvider } from '@mui/styles';
+
+import HPLCViewer from '../../../components/hplc_viewer';
+import { LIST_LAYOUT } from '../../../constants/list_layout';
+
+jest.mock('../../../components/cmd_bar/index', () => (props) => (
+
+ {props.editorOnly ? 'editorOnly' : 'editable'}-{props.hideThreshold ? 'hideThreshold' : 'showThreshold'}
+
+));
+
+jest.mock('../../../components/d3_line_rect/index', () => (props) => (
+
+ tic:{props.ticEntities?.length || 0}-uvvis:{props.uvvisEntities?.length || 0}-mz:{props.mzEntities?.length || 0}
+
+));
+
+jest.mock('../../../components/panel/index', () => (props) => (
+
+ {props.integration ? 'hasIntegration' : 'noIntegration'}
+
+));
+
+const mockStore = configureStore([]);
+const theme = createTheme();
+
+const renderWithStore = (state, extraProps = {}) => {
+ const store = mockStore(state);
+ return render(
+
+
+ {}}
+ editorOnly={true}
+ {...extraProps}
+ />
+
+ ,
+ );
+};
+
+describe('
', () => {
+ it('renders empty view when there are no entities', () => {
+ renderWithStore({
+ curve: { listCurves: [], curveIdx: 0 },
+ layout: LIST_LAYOUT.LC_MS,
+ integration: { present: { integrations: [] } },
+ hplcMs: {},
+ });
+
+ expect(screen.queryByTestId('cmd-bar')).not.toBeInTheDocument();
+ expect(screen.queryByTestId('viewer-line-rect')).not.toBeInTheDocument();
+ expect(screen.queryByTestId('panel-viewer')).not.toBeInTheDocument();
+ });
+
+ it('renders LCMS blocks with split entities and selected integration', () => {
+ const entities = [
+ {
+ csCategory: ['tic', 'positive'],
+ feature: { xUnit: 'min', yUnit: 'intensity' },
+ topic: { x: [1, 2], y: [10, 20] },
+ },
+ {
+ csCategory: ['uvvis'],
+ feature: { xUnit: 'nm', yUnit: 'AU' },
+ topic: { x: [210], y: [0.4] },
+ },
+ {
+ csCategory: ['mz', 'negative'],
+ feature: { xUnit: 'm/z', yUnit: 'counts' },
+ topic: { x: [100], y: [5] },
+ },
+ ];
+
+ renderWithStore({
+ curve: { listCurves: entities, curveIdx: 1 },
+ layout: LIST_LAYOUT.LC_MS,
+ integration: { present: { integrations: [null, { id: 'int-2' }, null] } },
+ hplcMs: { tic: { polarity: 'positive' } },
+ });
+
+ expect(screen.getByTestId('cmd-bar')).toHaveTextContent('editorOnly-hideThreshold');
+ expect(screen.getByTestId('viewer-line-rect')).toHaveTextContent('tic:1-uvvis:1-mz:1');
+ expect(screen.getByTestId('panel-viewer')).toHaveTextContent('hasIntegration');
+ });
+});
diff --git a/src/__tests__/units/components/panel/info.test.js b/src/__tests__/units/components/panel/info.test.js
index 647164e7..ebd7fc62 100644
--- a/src/__tests__/units/components/panel/info.test.js
+++ b/src/__tests__/units/components/panel/info.test.js
@@ -1,5 +1,5 @@
import React from "react";
-import { render, screen } from '@testing-library/react';
+import { render } from '@testing-library/react';
import InfoPanel from '../../../../components/panel/info';
import configureStore from 'redux-mock-store'
import { Provider } from 'react-redux';
@@ -19,7 +19,7 @@ const store = mockStore({
shifts: [],
},
simulation: {
-
+ nmrSimPeaks: [],
},
detector: {
curves: [
@@ -29,10 +29,12 @@ const store = mockStore({
},
],
},
- meta: {}
-});
-const failedStore = mockStore({
-
+ meta: {
+ dscMetaData: {},
+ },
+ hplcMs: {
+ uvvis: { spectraList: [], listWaveLength: [] },
+ },
});
const dispatchMock = () => Promise.resolve({});
store.dispatch = jest.fn(dispatchMock);
@@ -43,8 +45,14 @@ const theme = createTheme({
},
});
-const feature = {
-
+const feature = {};
+const baseProps = {
+ feature,
+ integration: {},
+ editorOnly: false,
+ molSvg: '',
+ descriptions: '',
+ canChangeDescription: false,
};
describe("
", () => {
@@ -55,23 +63,11 @@ describe("
", () => {
}
});
- test('Cannot render info panel', () => {
- const renderer =
-
-
- {}} />
-
-
- ;
- const {queryByTestId} = render(renderer);
- expect(queryByTestId('PanelInfo')).not.toBeInTheDocument();
- });
-
- test('Render info panel', () => {
+ test('Render info panel', () => {
const renderer =
- {}} feature={feature} />
+ {}} {...baseProps} />
;
diff --git a/src/__tests__/units/features/lc-ms/parsing/lcmsCategory.test.js b/src/__tests__/units/features/lc-ms/parsing/lcmsCategory.test.js
new file mode 100644
index 00000000..053912b4
--- /dev/null
+++ b/src/__tests__/units/features/lc-ms/parsing/lcmsCategory.test.js
@@ -0,0 +1,70 @@
+import {
+ normalizeLcMsMode,
+ inferLcMsKind,
+ inferLcMsCategory,
+} from '../../../../../features/lc-ms/parsing/lcmsCategory';
+
+describe('lc-ms/parsing lcmsCategory', () => {
+ describe('normalizeLcMsMode', () => {
+ it('maps vendor strings to NEGATIVE / POSITIVE / NEUTRAL', () => {
+ expect(normalizeLcMsMode('Positive Mode')).toBe('POSITIVE');
+ expect(normalizeLcMsMode('NEGATIV')).toBe('NEGATIVE');
+ expect(normalizeLcMsMode('neutral scan')).toBe('NEUTRAL');
+ });
+
+ it('returns NEUTRAL for empty or unknown', () => {
+ expect(normalizeLcMsMode('')).toBe('NEUTRAL');
+ expect(normalizeLcMsMode(null)).toBe('NEUTRAL');
+ expect(normalizeLcMsMode('unknown')).toBe('NEUTRAL');
+ });
+ });
+
+ describe('inferLcMsKind', () => {
+ it('detects TIC from MASS TIC or CHROMATOGRAM', () => {
+ expect(inferLcMsKind({ dataType: 'MASS TIC' }, {})).toBe('TIC');
+ expect(inferLcMsKind({}, { dataType: 'mass tic' })).toBe('TIC');
+ expect(inferLcMsKind({}, { info: { TYPE: 'CHROMATOGRAM' } })).toBe('TIC');
+ });
+
+ it('detects MZ from MASS SPECTRUM', () => {
+ expect(inferLcMsKind({ dataType: 'MASS SPECTRUM' }, {})).toBe('MZ');
+ });
+
+ it('uses time + intensity units as TIC', () => {
+ expect(
+ inferLcMsKind(
+ { xUnit: 'Minutes', yUnit: 'Intensity' },
+ {},
+ ),
+ ).toBe('TIC');
+ });
+
+ it('uses m/z axis as MZ', () => {
+ expect(inferLcMsKind({ xUnit: 'm/z' }, {})).toBe('MZ');
+ });
+
+ it('defaults to SPECTRUM when nothing matches', () => {
+ expect(inferLcMsKind({}, {})).toBe('SPECTRUM');
+ });
+ });
+
+ describe('inferLcMsCategory', () => {
+ it('returns existing csCategory when present', () => {
+ expect(
+ inferLcMsCategory(
+ { csCategory: 'CUSTOM LABEL' },
+ {},
+ ),
+ ).toBe('CUSTOM LABEL');
+ });
+
+ it('builds TIC / MZ + mode + SPECTRUM when not preset', () => {
+ const jcamp = { info: { SCAN_MODE: 'Positive' } };
+ const ticKind = { dataType: 'MASS TIC' };
+ expect(inferLcMsCategory(ticKind, jcamp)).toBe('TIC POSITIVE SPECTRUM');
+
+ const mzKind = { dataType: 'MASS SPECTRUM' };
+ expect(inferLcMsCategory(mzKind, jcamp)).toBe('MZ POSITIVE SPECTRUM');
+ });
+ });
+});
diff --git a/src/__tests__/units/features/lc-ms/submit/peaks.test.js b/src/__tests__/units/features/lc-ms/submit/peaks.test.js
new file mode 100644
index 00000000..30ab8948
--- /dev/null
+++ b/src/__tests__/units/features/lc-ms/submit/peaks.test.js
@@ -0,0 +1,204 @@
+import {
+ formatLcmsPeaksForBackend,
+ formatLcmsIntegralsForBackend,
+ getLcmsMzPageData,
+} from '../../../../../features/lc-ms/submit/peaks';
+
+describe('lc-ms/submit peaks — backend payload shape', () => {
+ describe('formatLcmsPeaksForBackend', () => {
+ it('returns empty array when state is missing or has no spectraList', () => {
+ expect(formatLcmsPeaksForBackend(null)).toEqual([]);
+ expect(formatLcmsPeaksForBackend({})).toEqual([]);
+ expect(formatLcmsPeaksForBackend({ uvvis: {} })).toEqual([]);
+ expect(formatLcmsPeaksForBackend({ uvvis: { spectraList: null } })).toEqual([]);
+ });
+
+ it('adds wavelength from spectrum pageValue to each peak (single channel)', () => {
+ const hplcMsSt = {
+ uvvis: {
+ spectraList: [
+ {
+ pageValue: 254,
+ peaks: [
+ { x: 1.2, y: 10, _meta: 'a' },
+ { x: 3.4, y: 20 },
+ ],
+ },
+ ],
+ },
+ };
+ const out = formatLcmsPeaksForBackend(hplcMsSt);
+ expect(out).toEqual([
+ { x: 1.2, y: 10, _meta: 'a', wavelength: 254 },
+ { x: 3.4, y: 20, wavelength: 254 },
+ ]);
+ });
+
+ it('flattens peaks from multiple UV channels with distinct wavelengths', () => {
+ const hplcMsSt = {
+ uvvis: {
+ spectraList: [
+ { pageValue: 230, peaks: [{ x: 0.1, y: 1 }] },
+ { pageValue: 280, peaks: [{ x: 0.2, y: 2 }, { x: 0.3, y: 3 }] },
+ { pageValue: 210, peaks: [] },
+ ],
+ },
+ };
+ const out = formatLcmsPeaksForBackend(hplcMsSt);
+ expect(out).toHaveLength(3);
+ expect(out[0]).toMatchObject({ x: 0.1, wavelength: 230 });
+ expect(out[1]).toMatchObject({ x: 0.2, wavelength: 280 });
+ expect(out[2]).toMatchObject({ x: 0.3, wavelength: 280 });
+ });
+
+ it('ignores spectra with no peaks', () => {
+ const hplcMsSt = {
+ uvvis: {
+ spectraList: [
+ { pageValue: 254, peaks: [] },
+ { pageValue: 230, peaks: [{ x: 1, y: 1 }] },
+ ],
+ },
+ };
+ expect(formatLcmsPeaksForBackend(hplcMsSt)).toEqual([
+ { x: 1, y: 1, wavelength: 230 },
+ ]);
+ });
+ });
+
+ describe('formatLcmsIntegralsForBackend', () => {
+ it('returns empty when no integrals', () => {
+ expect(formatLcmsIntegralsForBackend(null)).toEqual([]);
+ expect(formatLcmsIntegralsForBackend({ uvvis: { spectraList: [] } })).toEqual([]);
+ });
+
+ it('maps integration fields to backend keys (from, to, value, integral, wavelength)', () => {
+ const hplcMsSt = {
+ uvvis: {
+ spectraList: [
+ {
+ pageValue: 254,
+ integrations: [
+ { xL: 1, xU: 2, area: 100, absoluteArea: 1000 },
+ { xL: 3, xU: 4, area: 50, absoluteArea: 500 },
+ ],
+ },
+ ],
+ },
+ };
+ expect(formatLcmsIntegralsForBackend(hplcMsSt)).toEqual([
+ { from: 1, to: 2, value: 100, integral: 1000, wavelength: 254 },
+ { from: 3, to: 4, value: 50, integral: 500, wavelength: 254 },
+ ]);
+ });
+ });
+
+ describe('getLcmsMzPageData', () => {
+ it('returns null when tic or ms is missing', () => {
+ expect(getLcmsMzPageData(null)).toBeNull();
+ expect(getLcmsMzPageData({})).toBeNull();
+ expect(getLcmsMzPageData({ tic: {} })).toBeNull();
+ expect(getLcmsMzPageData({ ms: {} })).toBeNull();
+ });
+
+ it('returns null when TIC x axis is missing or currentPageValue is not finite', () => {
+ const base = {
+ tic: {
+ polarity: 'positive',
+ currentPageValue: 0.5,
+ positive: { data: {} },
+ },
+ ms: { positive: { pageValues: [0.5], peaks: [[{ x: 100, y: 1 }]] } },
+ };
+ expect(getLcmsMzPageData({ ...base, tic: { ...base.tic, currentPageValue: NaN } })).toBeNull();
+ });
+
+ it('returns null when RT does not match any TIC point or page value', () => {
+ const hplcMsSt = {
+ tic: {
+ polarity: 'positive',
+ currentPageValue: 0.99,
+ positive: { data: { x: [0.1, 0.2] } },
+ },
+ ms: {
+ positive: {
+ pageValues: [0.1, 0.2],
+ peaks: [[{ x: 50, y: 1 }], [{ x: 60, y: 2 }]],
+ },
+ },
+ };
+ expect(getLcmsMzPageData(hplcMsSt)).toBeNull();
+ });
+
+ it('resolves MS peak array for positive polarity via pageValues', () => {
+ const peakRow = [{ x: 120.1, y: 999 }, { x: 121, y: 1 }];
+ const hplcMsSt = {
+ tic: {
+ polarity: 'positive',
+ currentPageValue: 0.5,
+ positive: { data: { x: [0.4, 0.5, 0.6] } },
+ },
+ ms: {
+ positive: {
+ pageValues: [0.4, 0.5, 0.6],
+ peaks: [[], peakRow, []],
+ },
+ },
+ };
+ expect(getLcmsMzPageData(hplcMsSt)).toEqual(peakRow);
+ });
+
+ it('uses negative polarity and matching pageValues', () => {
+ const peakRow = [{ x: 200, y: 1 }];
+ const hplcMsSt = {
+ tic: {
+ polarity: 'negative',
+ currentPageValue: 1.0,
+ negative: { data: { x: [1.0] } },
+ },
+ ms: {
+ negative: {
+ pageValues: [1.0],
+ peaks: [peakRow],
+ },
+ },
+ };
+ expect(getLcmsMzPageData(hplcMsSt)).toEqual(peakRow);
+ });
+
+ it('falls back to TIC x index when pageValues does not list the RT', () => {
+ const peakRow = [{ x: 300, y: 1 }];
+ const hplcMsSt = {
+ tic: {
+ polarity: 'positive',
+ currentPageValue: 0.5,
+ positive: { data: { x: [0.3, 0.5, 0.7] } },
+ },
+ ms: {
+ positive: {
+ pageValues: null,
+ peaks: [[], peakRow, []],
+ },
+ },
+ };
+ expect(getLcmsMzPageData(hplcMsSt)).toEqual(peakRow);
+ });
+
+ it('returns null when peaks slot is not an array', () => {
+ const hplcMsSt = {
+ tic: {
+ polarity: 'positive',
+ currentPageValue: 0.5,
+ positive: { data: { x: [0.5] } },
+ },
+ ms: {
+ positive: {
+ pageValues: [0.5],
+ peaks: [null],
+ },
+ },
+ };
+ expect(getLcmsMzPageData(hplcMsSt)).toBeNull();
+ });
+ });
+});
diff --git a/src/__tests__/units/helpers/calc.test.tsx b/src/__tests__/units/helpers/calc.test.tsx
index 171e0da0..7f0b7d6b 100644
--- a/src/__tests__/units/helpers/calc.test.tsx
+++ b/src/__tests__/units/helpers/calc.test.tsx
@@ -1,4 +1,4 @@
-import { almostEqual, calcSlope } from '../../../helpers/calc';
+import { almostEqual, calcSlope, findClosest } from '../../../helpers/calc';
describe('Test calculation helpers', () => {
describe('Test almostEqual function', () => {
@@ -39,4 +39,20 @@ describe('Test calculation helpers', () => {
expect(output).toEqual(3);
});
});
+
+ describe('Test findClosest function', () => {
+ it('Get closest number from array of interger', () => {
+ const arr = [ 1, 2, 4, 5, 6, 6, 8, 9 ];
+ const target = 2.7;
+ const output = findClosest(arr, target)
+ expect(output).toEqual(2);
+ });
+
+ it('Get closest number from array of float', () => {
+ const arr = [ 1.0, 1.5, 1.9 ];
+ const target = 1.2;
+ const output = findClosest(arr, target)
+ expect(output).toEqual(1.0);
+ });
+ });
});
diff --git a/src/__tests__/units/helpers/extractEntityLCMS.test.tsx b/src/__tests__/units/helpers/extractEntityLCMS.test.tsx
new file mode 100644
index 00000000..d6c98941
--- /dev/null
+++ b/src/__tests__/units/helpers/extractEntityLCMS.test.tsx
@@ -0,0 +1,151 @@
+import {
+ classify,
+ getLcMsInfo,
+ isLcMsGroup,
+ splitAndReindexEntities,
+} from '../../../helpers/extractEntityLCMS';
+
+describe('extractEntityLCMS helpers', () => {
+ describe('getLcMsInfo', () => {
+ it('prefers explicit lcms fields when present', () => {
+ const entity = {
+ lcmsKind: 'mz',
+ lcmsPolarity: 'negative',
+ csCategory: ['tic positive'],
+ };
+
+ expect(getLcMsInfo(entity)).toEqual({
+ kind: 'mz',
+ polarity: 'negative',
+ });
+ });
+
+ it('detects tic positive from csCategory', () => {
+ const entity = {
+ csCategory: ['mass tic', 'positive mode'],
+ };
+
+ expect(getLcMsInfo(entity)).toEqual({
+ kind: 'tic',
+ polarity: 'positive',
+ });
+ });
+
+ it('detects mz from dataType when categories are missing', () => {
+ const entity = {
+ dataType: 'Mass Spectrum',
+ };
+
+ expect(getLcMsInfo(entity)).toEqual({
+ kind: 'mz',
+ polarity: 'neutral',
+ });
+ });
+
+ it('detects tic from units fallback', () => {
+ const entity = {
+ spectra: [
+ {
+ xUnit: 'Time',
+ yUnit: 'Intensity',
+ },
+ ],
+ };
+
+ expect(getLcMsInfo(entity)).toEqual({
+ kind: 'tic',
+ polarity: 'neutral',
+ });
+ });
+
+ it('returns unknown when no signal can classify entity', () => {
+ expect(getLcMsInfo({})).toEqual({
+ kind: 'unknown',
+ polarity: 'neutral',
+ });
+ });
+ });
+
+ describe('classify', () => {
+ it('returns unknown label for unknown entities', () => {
+ expect(classify({})).toEqual('unknown');
+ });
+
+ it('returns composite label for known entities', () => {
+ expect(classify({ csCategory: ['uvvis', 'positive'] })).toEqual('uvvis_positive');
+ });
+ });
+
+ describe('splitAndReindexEntities', () => {
+ it('splits by kind, sorts by polarity and sets curveIdx', () => {
+ const ticNegative: any = { csCategory: ['tic', 'negative'] };
+ const ticPositive: any = { csCategory: ['tic', 'positive'] };
+ const mzNeutral = { csCategory: ['mz'] };
+ const uvvis = { csCategory: ['uvvis'] };
+ const unknown = {};
+
+ const result = splitAndReindexEntities([
+ ticNegative,
+ ticPositive,
+ mzNeutral,
+ uvvis,
+ unknown,
+ ]);
+
+ expect(result.ticEntities).toHaveLength(2);
+ expect(result.ticEntities[0]).not.toBe(ticPositive);
+ expect(result.ticEntities[1]).not.toBe(ticNegative);
+ expect(result.ticEntities[0]).toMatchObject({ csCategory: ['tic', 'positive'] });
+ expect(result.ticEntities[1]).toMatchObject({ csCategory: ['tic', 'negative'] });
+ expect(result.ticEntities[0].curveIdx).toEqual(0);
+ expect(result.ticEntities[1].curveIdx).toEqual(1);
+
+ expect(result.mzEntities).toHaveLength(1);
+ expect(result.mzEntities[0]).not.toBe(mzNeutral);
+ expect(result.mzEntities[0]).toMatchObject({ csCategory: ['mz'] });
+ expect(result.mzEntities[0].curveIdx).toEqual(0);
+
+ expect(result.uvvisEntities).toEqual([
+ expect.objectContaining({ csCategory: ['uvvis'] }),
+ ]);
+ expect(result.unknownEntities).toEqual([
+ expect.objectContaining({}),
+ ]);
+ expect(result.dataEntities[0]).toMatchObject({ csCategory: ['mz'] });
+ expect(result.allEntities).toHaveLength(5);
+ expect(result.ticEntities[0].lcmsKind).toEqual('tic');
+ expect(result.ticEntities[0].lcmsPolarity).toEqual('positive');
+ expect(ticPositive.lcmsKind).toBeUndefined();
+ expect(ticPositive.lcmsPolarity).toBeUndefined();
+ });
+ });
+
+ describe('isLcMsGroup', () => {
+ it('returns false on empty input', () => {
+ expect(isLcMsGroup([])).toEqual(false);
+ expect(isLcMsGroup(null as any)).toEqual(false);
+ });
+
+ it('returns true when uvvis + tic is present', () => {
+ const entities = [
+ { csCategory: ['uvvis'] },
+ { csCategory: ['tic', 'positive'] },
+ ];
+
+ expect(isLcMsGroup(entities)).toEqual(true);
+ });
+
+ it('returns true when uvvis + mz is present', () => {
+ const entities = [
+ { csCategory: ['uvvis'] },
+ { csCategory: ['mz', 'negative'] },
+ ];
+
+ expect(isLcMsGroup(entities)).toEqual(true);
+ });
+
+ it('returns false when uvvis exists alone', () => {
+ expect(isLcMsGroup([{ csCategory: ['uvvis'] }])).toEqual(false);
+ });
+ });
+});
diff --git a/src/__tests__/units/helpers/extractParams.test.tsx b/src/__tests__/units/helpers/extractParams.test.tsx
index 28edc8bf..e4bc6dbe 100644
--- a/src/__tests__/units/helpers/extractParams.test.tsx
+++ b/src/__tests__/units/helpers/extractParams.test.tsx
@@ -1,27 +1,104 @@
import { LIST_LAYOUT } from "../../../constants/list_layout";
import { extractParams } from "../../../helpers/extractParams";
-describe('Test extract paramaters helper', () => {
- describe('Extract params for MS layout', () => {
- //TODO: Need more implementations
- const entity = {
+describe('Test extract parameters helper', () => {
+ describe('MS layout', () => {
+ const msEntity = {
layout: LIST_LAYOUT.MS,
features: {
- editPeak: []
+ autoPeak: {
+ scanAutoTarget: 2,
+ data: [{ x: [1], y: [10] }],
+ origin: 'auto',
+ },
+ editPeak: {
+ scanEditTarget: 1,
+ data: [{ x: [2], y: [20] }],
+ origin: 'edit',
+ },
+ integration: [{ id: 1 }],
+ multiplicity: [{ id: 2 }],
},
- spectra: [{
- data: []
- }]
- }
- const thresholdState = {}
- const scanState = {
- target: 1,
- isAuto: true
- }
-
- it('Extract MS params succeed', () => {
- const extractedData = extractParams(entity, thresholdState, scanState)
- expect(extractedData).not.toBeNull()
- })
- })
-})
\ No newline at end of file
+ spectra: [
+ { data: [{ x: [100], y: [1000] }] },
+ { data: [{ x: [200], y: [2000] }] },
+ ],
+ };
+
+ it('uses selected scan spectrum and auto feature when threshold is not edited', () => {
+ const params: any = extractParams(
+ msEntity as any,
+ { isEdit: false } as any,
+ { target: 2, isAuto: true } as any,
+ );
+ expect(params.topic).toEqual({ x: [200], y: [2000] });
+ expect(params.feature.origin).toEqual('auto');
+ expect(params.hasEdit).toEqual(true);
+ });
+
+ it('prefers edit feature when threshold is edited and edit data exists', () => {
+ const params: any = extractParams(
+ msEntity as any,
+ { isEdit: true } as any,
+ { target: null, isAuto: false } as any,
+ );
+ expect(params.topic).toEqual({ x: [100], y: [1000] });
+ expect(params.feature.origin).toEqual('edit');
+ expect(params.hasEdit).toEqual(true);
+ });
+
+ it('supports forceLcms option even on MS layout', () => {
+ const params: any = extractParams(
+ msEntity as any,
+ { isEdit: false } as any,
+ { target: 1, isAuto: true } as any,
+ { forceLcms: true } as any,
+ );
+ expect(params.entity.layout).toEqual(LIST_LAYOUT.MS);
+ expect(params.topic).toEqual({ x: [undefined, undefined], y: [10, 20] });
+ expect(params.feature.operation.layout).toEqual(LIST_LAYOUT.MS);
+ });
+ });
+
+ describe('LC/MS layout', () => {
+ it('extracts TIC x/y directly from first valid spectrum', () => {
+ const lcmsEntity = {
+ layout: LIST_LAYOUT.LC_MS,
+ csCategory: ['tic', 'positive'],
+ features: [
+ { data: [{ x: [1, 2], y: [11, 22] }] },
+ ],
+ spectra: [{ data: [{ x: [0], y: [0] }] }],
+ };
+
+ const params: any = extractParams(
+ lcmsEntity as any,
+ { isEdit: false } as any,
+ { target: 1, isAuto: true } as any,
+ );
+ expect(params.topic).toEqual({ x: [1, 2], y: [11, 22] });
+ expect(params.feature.maxY).toEqual(22);
+ expect(params.feature.operation.layout).toEqual(LIST_LAYOUT.LC_MS);
+ });
+
+ it('extracts UVVIS/MZ profile from pageValue and max y per feature', () => {
+ const lcmsEntity = {
+ layout: LIST_LAYOUT.LC_MS,
+ csCategory: ['uvvis'],
+ features: [
+ { pageValue: 210, data: [{ x: [1], y: [3, 9, 4] }] },
+ { pageValue: 220, data: [{ x: [2], y: [8, 1, 7] }] },
+ ],
+ spectra: [{ data: [{ x: [0], y: [0] }] }],
+ };
+
+ const params: any = extractParams(
+ lcmsEntity as any,
+ { isEdit: false } as any,
+ { target: 1, isAuto: true } as any,
+ );
+ expect(params.topic).toEqual({ x: [210, 220], y: [9, 8] });
+ expect(params.feature.maxY).toEqual(9);
+ });
+ });
+});
\ No newline at end of file
diff --git a/src/__tests__/units/helpers/extractPeaksEdit.test.tsx b/src/__tests__/units/helpers/extractPeaksEdit.test.tsx
index edb4c685..9b4e6024 100644
--- a/src/__tests__/units/helpers/extractPeaksEdit.test.tsx
+++ b/src/__tests__/units/helpers/extractPeaksEdit.test.tsx
@@ -1,30 +1,36 @@
-import { extractPeaksEdit, extractAreaUnderCurve, extractAutoPeaks } from "../../../helpers/extractPeaksEdit";
+import {
+ extractPeaksEdit,
+ extractAreaUnderCurve,
+ extractAutoPeaks,
+ getLcmsMzPageData,
+} from "../../../helpers/extractPeaksEdit";
import { LIST_LAYOUT } from "../../../constants/list_layout";
import { LIST_SHIFT_1H } from "../../../constants/list_shift";
describe('Test extract edited peaks and area under curve', () => {
describe('Test extract edited peaks', () => {
- const editPeakSt = {
- peaks: { x: [1, 2], y: [1, 2]},
- selectedIdx: 0
- }
- const feature = { data: [{ x: [1, 2, 3], y: [1, 2, 3] }], operation: { layout: '1H'}, maxY: 2, peakUp: true }
- const threshold = { value: 55 }
- const shiftSt = {
- shifts: [
- { ref: LIST_SHIFT_1H[1], peak: { x: 2, y: 2 } }
- ]
+ const hplcMsSt = {
+ uvvis: {
+ spectraList: [
+ {
+ peaks: [{ x: 2, y: 2 }, { x: 3, y: 3 }],
+ },
+ {
+ peaks: [{ x: 4, y: 4 }],
+ },
+ ],
+ },
}
- it('Extract with MS layout', () => {
- const peaks = extractPeaksEdit(feature, editPeakSt, threshold, shiftSt, LIST_LAYOUT.MS)
- const expectedPeaks = [{x: 2, y: 2}, {x: 3, y: 3}]
+ it('Extract flattened peaks from LCMS spectra list', () => {
+ const peaks = extractPeaksEdit(hplcMsSt)
+ const expectedPeaks = [{ x: 2, y: 2 }, { x: 3, y: 3 }, { x: 4, y: 4 }]
expect(peaks).toEqual(expectedPeaks)
})
- it('Extract with non-MS layout', () => {
- const peaks = extractPeaksEdit(feature, editPeakSt, threshold, shiftSt, LIST_LAYOUT.H1)
- const expectedPeaks = [{x: 2.04, y: 2}, {x: 3.04, y: 3}]
+ it('Return empty array when LCMS state is missing', () => {
+ const peaks = extractPeaksEdit(null)
+ const expectedPeaks: any[] = []
expect(peaks).toEqual(expectedPeaks)
})
})
@@ -51,6 +57,25 @@ describe('Test extract edited peaks and area under curve', () => {
})
})
+ describe('Test LCMS page extraction by retention time', () => {
+ it('Get MS peaks by pageValues in single-page payload mode', () => {
+ const hplcMsSt = {
+ tic: {
+ polarity: 'positive',
+ currentPageValue: 7.2,
+ positive: { data: { x: [0.1, 0.2, 0.3] } },
+ },
+ ms: {
+ positive: {
+ pageValues: [7.2],
+ peaks: [[{ x: 101.1, y: 12 }]],
+ },
+ },
+ }
+ expect(getLcmsMzPageData(hplcMsSt as any)).toEqual([{ x: 101.1, y: 12 }])
+ })
+ })
+
describe('Test extract AUC', () => {
type IntegrationValue = { area: number }
type Integration = { refArea: number, refFactor: number, stack: Array
}
diff --git a/src/__tests__/units/helpers/format.test.tsx b/src/__tests__/units/helpers/format.test.tsx
index aedb086d..7e3d0e1e 100644
--- a/src/__tests__/units/helpers/format.test.tsx
+++ b/src/__tests__/units/helpers/format.test.tsx
@@ -154,6 +154,22 @@ describe('Test format helper', () => {
const body = Format.peaksBody(params)
expect(body).toEqual('2.0 nm (2.00 %), 1.0 nm (1.00 %)')
})
+
+ describe('LC_MS layout', () => {
+ const lcmsState = {
+ uvvis: {
+ listWaveLength: [254],
+ spectraList: [{ peaks: [{ x: 14, y: 100 }], integrations: [] }],
+ },
+ }
+
+ it('Get peaks for LC_MS layout from explicit hplcMsSt', () => {
+ params.layout = LIST_LAYOUT.LC_MS
+ const explicit = Format.peaksBody({ ...params, hplcMsSt: lcmsState })
+ const reference = Format.formatedLCMS(lcmsState, params.isAscend, params.decimal)
+ expect(explicit).toEqual(reference)
+ })
+ })
})
describe('Test get peak wrapper string', () => {
@@ -504,4 +520,84 @@ describe('Test format helper', () => {
expect(quillData).toEqual(expectedQuillData)
})
})
+
+ describe('formatedLCMS (LC-MS UV/VIS export)', () => {
+ it('skips wavelength section when there are no peaks and no integrations', () => {
+ const hplcMsSt = {
+ uvvis: {
+ listWaveLength: [230, 254, 280],
+ spectraList: [
+ { peaks: [{ x: 14, y: 100 }], integrations: [] },
+ { peaks: [], integrations: [] },
+ { peaks: [{ x: 1, y: 100 }], integrations: [] },
+ ],
+ },
+ };
+ const text = Format.formatedLCMS(hplcMsSt, true, 0);
+ expect(text).not.toContain('Wavelength 254 nm:');
+ expect(text).toContain('Wavelength 230 nm:');
+ expect(text).toContain('Wavelength 280 nm:');
+ })
+
+ it('formats MS block RT with at least 3 decimal places', () => {
+ const hplcMsSt = {
+ uvvis: { listWaveLength: [], spectraList: [] },
+ tic: {
+ polarity: 'positive',
+ currentPageValue: 1,
+ positive: { data: { x: [1], y: [1] } },
+ negative: { data: { x: [], y: [] } },
+ neutral: { data: { x: [], y: [] } },
+ },
+ ms: {
+ positive: {
+ peaks: [[{ x: 119, y: 100 }, { x: 177, y: 16 }]],
+ },
+ negative: { peaks: [] },
+ neutral: { peaks: [] },
+ },
+ threshold: { value: 5 },
+ };
+ const text = Format.formatedLCMS(hplcMsSt, true, 0);
+ expect(text).toContain('RT 1.000 min');
+ })
+
+ it('integration text: percent, area-only, or both (options + state)', () => {
+ const base = {
+ uvvis: {
+ listWaveLength: [210],
+ spectraList: [{
+ peaks: [],
+ integrations: [{
+ refArea: 100,
+ stack: [
+ { xL: 2, area: 50 },
+ { xL: 5, area: 100 },
+ ],
+ }],
+ }],
+ },
+ };
+ const pct = Format.formatedLCMS(base, true, 0, { lcmsIntegrationsExport: 'percent' });
+ expect(pct).toContain('Integrations: 2 min (50.0%), 5 min (100.0%)');
+ expect(pct).not.toContain('A=');
+
+ const areaOnly = Format.formatedLCMS(base, true, 0, { lcmsIntegrationsExport: 'area' });
+ expect(areaOnly).toContain('Integrations:');
+ expect(areaOnly).toMatch(/2 min \(A=/);
+ expect(areaOnly).not.toContain('%');
+
+ const both = Format.formatedLCMS(base, true, 0, { lcmsIntegrationsExport: 'both' });
+ expect(both).toContain('2 min (50.0%, A=');
+ expect(both).toContain('5 min (100.0%, A=');
+
+ const fromState = Format.formatedLCMS(
+ { ...base, lcmsIntegrationsExport: 'area' },
+ true,
+ 0,
+ {},
+ );
+ expect(fromState).toMatch(/2 min \(A=/);
+ })
+ })
})
diff --git a/src/__tests__/units/helpers/integration.test.tsx b/src/__tests__/units/helpers/integration.test.tsx
index 4a46892b..2d947760 100644
--- a/src/__tests__/units/helpers/integration.test.tsx
+++ b/src/__tests__/units/helpers/integration.test.tsx
@@ -3,13 +3,13 @@ import { calcArea, getAbsoluteArea, getArea } from "../../../helpers/integration
describe('Test helper for integration', () => {
describe('Test get area', () => {
it('Do not have area', () => {
- const area = getArea(0, 1, [{k: 1}, {k: 1}])
- expect(area).toEqual(0)
+ const area = getArea(0, 1, [{x: 0, k: 0}, {x: 1, k: 0}])
+ expect(area).toEqual(0.0)
})
it('Have area', () => {
- const area = getArea(0, 1, [{k: 2}, {k: 1}])
- expect(area).toEqual(1)
+ const area = getArea(0, 1, [{x: 0, k: 2}, {x: 1, k: 0}])
+ expect(area).toEqual(1.0)
})
})
diff --git a/src/__tests__/units/layer_init_lcms.test.tsx b/src/__tests__/units/layer_init_lcms.test.tsx
new file mode 100644
index 00000000..b54ee6c6
--- /dev/null
+++ b/src/__tests__/units/layer_init_lcms.test.tsx
@@ -0,0 +1,121 @@
+import React from 'react';
+import { render, screen } from '@testing-library/react';
+import '@testing-library/jest-dom';
+import { Provider } from 'react-redux';
+import configureStore from 'redux-mock-store';
+
+import LayerInit from '../../layer_init';
+import { LIST_LAYOUT } from '../../constants/list_layout';
+
+jest.mock('../../components/hplc_viewer', () => () => (
+
+));
+
+jest.mock('../../components/multi_jcamps_viewer', () => () => (
+
+));
+
+jest.mock('../../layer_prism', () => () => (
+
+));
+
+const mockStore = configureStore([]);
+
+const baseStoreState = {
+ layout: LIST_LAYOUT.LC_MS,
+ curve: { listCurves: [], curveIdx: 0 },
+ hplcMs: {},
+};
+
+const baseProps = {
+ others: { something: true },
+ cLabel: '',
+ xLabel: '',
+ yLabel: '',
+ molSvg: '',
+ editorOnly: true,
+ exactMass: '',
+ forecast: {},
+ operations: [],
+ descriptions: [],
+ canChangeDescription: false,
+ onDescriptionChanged: () => {},
+};
+
+const renderLayer = (props: any, storeState = baseStoreState) => render(
+
+
+ ,
+);
+
+const ticEntity = {
+ layout: LIST_LAYOUT.LC_MS,
+ lcmsKind: 'tic',
+ lcmsPolarity: 'positive',
+ spectra: [{ pageValue: 1, data: [{ x: [1], y: [1] }] }],
+};
+const uvvisEntity = {
+ layout: LIST_LAYOUT.LC_MS,
+ lcmsKind: 'uvvis',
+ spectra: [{ pageValue: 254, data: [{ x: [254], y: [0.5] }] }],
+};
+const mzEntity = {
+ layout: LIST_LAYOUT.LC_MS,
+ lcmsKind: 'mz',
+ lcmsPolarity: 'positive',
+ spectra: [{ pageValue: 1, data: [{ x: [100], y: [10] }] }],
+};
+
+describe('LayerInit routing — LCMS group detection', () => {
+ it('routes to HPLCViewer when multiEntities form an LCMS group', () => {
+ renderLayer({
+ entity: ticEntity,
+ multiEntities: [ticEntity, uvvisEntity, mzEntity],
+ });
+
+ expect(screen.getByTestId('hplc-viewer')).toBeInTheDocument();
+ expect(screen.queryByTestId('multi-jcamps-viewer')).not.toBeInTheDocument();
+ expect(screen.queryByTestId('layer-prism')).not.toBeInTheDocument();
+ });
+
+ it('routes to HPLCViewer for a lone LCMS entity (no multiEntities)', () => {
+ renderLayer({
+ entity: uvvisEntity,
+ multiEntities: [],
+ });
+
+ expect(screen.getByTestId('hplc-viewer')).toBeInTheDocument();
+ });
+
+ it('routes to MultiJcampsViewer when multiEntities are mixed and not an LCMS group', () => {
+ // Mixed-layout case: an entity reports LC_MS layout but the group does not
+ // qualify as a real LCMS dataset (only one MZ, no TIC, no UVVIS),
+ // so we must not misroute to HPLCViewer.
+ const otherEntity = {
+ layout: LIST_LAYOUT.IR,
+ spectra: [{ pageValue: 0, data: [{ x: [1], y: [1] }] }],
+ };
+ renderLayer({
+ entity: otherEntity,
+ multiEntities: [otherEntity, mzEntity],
+ }, { ...baseStoreState, layout: LIST_LAYOUT.IR });
+
+ expect(screen.queryByTestId('hplc-viewer')).not.toBeInTheDocument();
+ expect(screen.getByTestId('multi-jcamps-viewer')).toBeInTheDocument();
+ });
+
+ it('routes to LayerPrism for a single non-LCMS entity', () => {
+ const irEntity = {
+ layout: LIST_LAYOUT.IR,
+ spectra: [{ xUnit: 'cm-1', yUnit: 'AU', data: [{ x: [1], y: [1] }] }],
+ };
+ renderLayer({
+ entity: irEntity,
+ multiEntities: [],
+ }, { ...baseStoreState, layout: LIST_LAYOUT.IR });
+
+ expect(screen.getByTestId('layer-prism')).toBeInTheDocument();
+ expect(screen.queryByTestId('hplc-viewer')).not.toBeInTheDocument();
+ expect(screen.queryByTestId('multi-jcamps-viewer')).not.toBeInTheDocument();
+ });
+});
diff --git a/src/__tests__/units/reducers/reducer_curve.test.tsx b/src/__tests__/units/reducers/reducer_curve.test.tsx
index 4f124093..531d50eb 100644
--- a/src/__tests__/units/reducers/reducer_curve.test.tsx
+++ b/src/__tests__/units/reducers/reducer_curve.test.tsx
@@ -39,7 +39,7 @@ describe('Test redux curve reducer', () => {
it('Set all curves without payload', () => {
action.type = CURVE.SET_ALL_CURVES
const { listCurves } = curveReducer(curveState, action)
- expect(listCurves).toEqual(null)
+ expect(listCurves).toEqual([])
})
it('Set all curves', () => {
diff --git a/src/__tests__/units/reducers/reducer_hplc_ms.test.tsx b/src/__tests__/units/reducers/reducer_hplc_ms.test.tsx
new file mode 100644
index 00000000..b8e57eec
--- /dev/null
+++ b/src/__tests__/units/reducers/reducer_hplc_ms.test.tsx
@@ -0,0 +1,403 @@
+import hplcMsReducer from "../../../reducers/reducer_hplc_ms";
+import { CURVE, HPLC_MS } from "../../../constants/action_type";
+
+const createTicCurve = (polarity: 'positive' | 'negative' | 'neutral', x = [1, 2], y = [10, 20]) => ({
+ csCategory: ['tic', polarity],
+ features: [{ data: [{ x, y }] }],
+});
+
+const createUvvisCurve = () => ({
+ csCategory: ['uvvis'],
+ features: [
+ {
+ pageSymbol: 'Wavelength=210',
+ data: [{ x: [1, 2], y: [0.1, 0.2] }],
+ integrations: [{ xL: 1, xU: 2 }],
+ peaks: [{ x: 1.5, y: 0.15 }],
+ },
+ {
+ pageValue: '220',
+ data: [{ x: [3, 4], y: [0.3, 0.4] }],
+ integrations: [{ xL: 3, xU: 4 }],
+ peaks: [{ x: 3.5, y: 0.35 }],
+ },
+ ],
+});
+
+const createUvvisCurveNoServerIntegrations = () => ({
+ csCategory: ['uvvis'],
+ features: [
+ {
+ pageSymbol: 'Wavelength=210',
+ data: [{ x: [1, 2], y: [0.1, 0.2] }],
+ integrations: [],
+ peaks: [{ x: 1.5, y: 0.15 }],
+ },
+ {
+ pageValue: '220',
+ data: [{ x: [3, 4], y: [0.3, 0.4] }],
+ integrations: [],
+ peaks: [{ x: 3.5, y: 0.35 }],
+ },
+ ],
+});
+
+const createMzCurve = (polarity: 'positive' | 'negative' | 'neutral', pageValue?: number) => ({
+ csCategory: ['mz', polarity],
+ features: [{
+ ...(pageValue !== undefined ? { pageValue } : {}),
+ data: [{ x: [100, 101], y: [5, 6] }],
+ }],
+});
+
+describe('Test redux reducer_hplc_ms', () => {
+ beforeEach(() => {
+ sessionStorage.clear();
+ });
+
+ it('gets default state', () => {
+ const state = hplcMsReducer(undefined, { type: '@@INIT' } as any);
+ expect(state.layout).toEqual('LC/MS');
+ expect(state.tic.polarity).toEqual('positive');
+ expect(state.uvvis.spectraList).toEqual([]);
+ expect(state.lcmsIntegrationsExport).toEqual('percent');
+ expect(state.lcmsDatasetKey).toEqual(null);
+ });
+
+ it('sets lcmsIntegrationsExport and normalizes invalid values', () => {
+ const s0 = hplcMsReducer(undefined, { type: '@@INIT' } as any);
+ const s1 = hplcMsReducer(s0, {
+ type: HPLC_MS.SET_LCMS_INTEGRATIONS_EXPORT,
+ payload: { lcmsIntegrationsExport: 'both' },
+ } as any);
+ expect(s1.lcmsIntegrationsExport).toEqual('both');
+ const s2 = hplcMsReducer(s1, {
+ type: HPLC_MS.SET_LCMS_INTEGRATIONS_EXPORT,
+ payload: { lcmsIntegrationsExport: 'invalid' },
+ } as any);
+ expect(s2.lcmsIntegrationsExport).toEqual('percent');
+ });
+
+ it('sets LCMS curves and applies TIC fallback polarity', () => {
+ const action = {
+ type: CURVE.SET_ALL_CURVES,
+ payload: [
+ createTicCurve('negative'),
+ createUvvisCurve(),
+ createMzCurve('positive'),
+ ],
+ };
+
+ const state = hplcMsReducer(undefined, action as any);
+
+ expect(state.uvvis.listWaveLength).toEqual([210, 220]);
+ expect(state.uvvis.selectedWaveLength).toEqual(210);
+ expect(state.uvvis.currentSpectrum.pageValue).toEqual(210);
+
+ expect(state.tic.available).toEqual({
+ positive: false,
+ negative: true,
+ neutral: false,
+ });
+ expect(state.tic.polarity).toEqual('negative');
+ expect(state.tic.negative.data.x).toEqual([1, 2]);
+
+ expect(state.ms.positive.peaks[0]).toEqual([
+ { x: 100, y: 5 },
+ { x: 101, y: 6 },
+ ]);
+ expect(state.ms.positive.pageValues).toEqual([null]);
+ });
+
+ it('keeps previous state when SET_ALL_CURVES does not contain UVVIS', () => {
+ const hydrated = hplcMsReducer(undefined, {
+ type: CURVE.SET_ALL_CURVES,
+ payload: [createTicCurve('positive'), createUvvisCurve(), createMzCurve('positive')],
+ } as any);
+ expect(hydrated.uvvis.spectraList.length).toBeGreaterThan(0);
+
+ const next = hplcMsReducer(hydrated, {
+ type: CURVE.SET_ALL_CURVES,
+ payload: [createMzCurve('negative')],
+ } as any);
+
+ expect(next).toBe(hydrated);
+ });
+
+ it('clears hplc/ms state on HPLC_MS.CLEAR_STATE while preserving export preference', () => {
+ const hydrated = hplcMsReducer(undefined, {
+ type: CURVE.SET_ALL_CURVES,
+ payload: [createTicCurve('positive'), createUvvisCurve(), createMzCurve('positive')],
+ meta: { idDt: 'dataset-A' },
+ } as any);
+ const withExport = hplcMsReducer(hydrated, {
+ type: HPLC_MS.SET_LCMS_INTEGRATIONS_EXPORT,
+ payload: { lcmsIntegrationsExport: 'both' },
+ } as any);
+ expect(withExport.lcmsDatasetKey).toEqual('dataset-A');
+ expect(withExport.uvvis.spectraList.length).toBeGreaterThan(0);
+
+ const cleared = hplcMsReducer(withExport, { type: HPLC_MS.CLEAR_STATE } as any);
+ expect(cleared.lcmsDatasetKey).toEqual(null);
+ expect(cleared.uvvis.spectraList).toEqual([]);
+ expect(cleared.tic.available).toEqual({ positive: false, negative: false, neutral: false });
+ expect(cleared.lcmsIntegrationsExport).toEqual('both');
+ });
+
+ it('clears integrations and peaks for all UVVIS spectra', () => {
+ const hydrated = hplcMsReducer(undefined, {
+ type: CURVE.SET_ALL_CURVES,
+ payload: [createTicCurve('positive'), createUvvisCurve()],
+ } as any);
+
+ const withSelectedSpectrum = hplcMsReducer(hydrated, {
+ type: HPLC_MS.UPDATE_UVVIS_WAVE_LENGTH,
+ payload: { target: { value: 220 } },
+ } as any);
+
+ expect(withSelectedSpectrum.uvvis.currentSpectrum?.pageValue).toEqual(220);
+ expect(withSelectedSpectrum.uvvis.spectraList[1].integrations.length).toBeGreaterThan(0);
+ expect(withSelectedSpectrum.uvvis.spectraList[1].peaks.length).toBeGreaterThan(0);
+
+ const clearedIntegrations = hplcMsReducer(withSelectedSpectrum, {
+ type: HPLC_MS.CLEAR_INTEGRATION_ALL_HPLCMS,
+ } as any);
+ expect(clearedIntegrations.uvvis.spectraList.every((sp: any) => sp.integrations.length === 0)).toEqual(true);
+
+ const clearedPeaks = hplcMsReducer(clearedIntegrations, {
+ type: HPLC_MS.CLEAR_ALL_PEAKS_HPLCMS,
+ } as any);
+ expect(clearedPeaks.uvvis.spectraList.every((sp: any) => sp.peaks.length === 0)).toEqual(true);
+ expect(clearedPeaks.uvvis.currentSpectrum?.pageValue).toEqual(220);
+ });
+
+ it('restores TIC RT from sessionStorage for the same dataset id', () => {
+ const payload = [
+ createTicCurve('positive', [1, 2, 3], [10, 20, 30]),
+ createUvvisCurve(),
+ createMzCurve('positive'),
+ ];
+ let state = hplcMsReducer(undefined, {
+ type: CURVE.SET_ALL_CURVES,
+ payload,
+ meta: { idDt: 'persist-rt-1' },
+ } as any);
+ state = hplcMsReducer(state, {
+ type: HPLC_MS.UPDATE_CURRENT_PAGE_VALUE,
+ payload: { currentPageValue: 2 },
+ } as any);
+ const cleared = hplcMsReducer(undefined, { type: '@@INIT' } as any);
+ expect(cleared.tic.currentPageValue).toEqual(null);
+ const reloaded = hplcMsReducer(cleared, {
+ type: CURVE.SET_ALL_CURVES,
+ payload,
+ meta: { idDt: 'persist-rt-1' },
+ } as any);
+ expect(reloaded.tic.currentPageValue).toEqual(2);
+ });
+
+ it('restores TIC polarity and RT page from meta (ELN / JCAMP reopen)', () => {
+ const payload = [
+ createTicCurve('negative', [1, 2, 3], [10, 20, 30]),
+ createUvvisCurve(),
+ createMzCurve('negative'),
+ ];
+ const state = hplcMsReducer(undefined, {
+ type: CURVE.SET_ALL_CURVES,
+ payload,
+ meta: { lcmsPolarity: 'negative', lcmsMzPage: 2 },
+ } as any);
+ expect(state.tic.polarity).toEqual('negative');
+ expect(state.tic.currentPageValue).toEqual(2);
+ });
+
+ it('restores TIC RT from UVVIS ##$CSLCMSMZPAGE (lcms_mz_page on uvvis curve)', () => {
+ const uvvis = { ...createUvvisCurve(), lcms_mz_page: 2 };
+ const payload = [
+ createTicCurve('positive', [1, 2, 3], [10, 20, 30]),
+ uvvis,
+ createMzCurve('positive'),
+ ];
+ const state = hplcMsReducer(undefined, {
+ type: CURVE.SET_ALL_CURVES,
+ payload,
+ } as any);
+ expect(state.tic.currentPageValue).toEqual(2);
+ });
+
+ it('lets a user-selected TIC page override UVVIS ##$CSLCMSMZPAGE after bootstrap', () => {
+ const uvvis = { ...createUvvisCurve(), lcms_mz_page: 2 };
+ const payload = [
+ createTicCurve('positive', [1, 2, 3], [10, 20, 30]),
+ uvvis,
+ createMzCurve('positive'),
+ ];
+ let state = hplcMsReducer(undefined, {
+ type: CURVE.SET_ALL_CURVES,
+ payload,
+ } as any);
+
+ expect(state.tic.currentPageValue).toEqual(2);
+
+ state = hplcMsReducer(state, {
+ type: HPLC_MS.UPDATE_CURRENT_PAGE_VALUE,
+ payload: { currentPageValue: 3 },
+ } as any);
+
+ expect(state.tic.currentPageValue).toEqual(3);
+
+ const afterReload = hplcMsReducer(state, {
+ type: CURVE.SET_ALL_CURVES,
+ payload,
+ } as any);
+ expect(afterReload.tic.currentPageValue).toEqual(3);
+ });
+
+ it('selects wavelength from meta.lcmsUvvisWavelength when nothing to restore from state', () => {
+ const payload = [
+ createTicCurve('positive'),
+ createUvvisCurve(),
+ createMzCurve('positive'),
+ ];
+ const state = hplcMsReducer(undefined, {
+ type: CURVE.SET_ALL_CURVES,
+ payload,
+ meta: { idDt: 'test-dt', lcmsUvvisWavelength: 220 },
+ } as any);
+ expect(state.uvvis.selectedWaveLength).toEqual(220);
+ expect(state.uvvis.wavelengthIdx).toEqual(1);
+ expect(state.lcmsDatasetKey).toEqual('test-dt');
+ });
+
+ it('preserves unsaved UVVIS peaks and integrations when SET_ALL_CURVES refreshes curves', () => {
+ const payload = [
+ createTicCurve('positive', [1, 2, 3], [10, 20, 30]),
+ createUvvisCurveNoServerIntegrations(),
+ createMzCurve('positive'),
+ ];
+ let state = hplcMsReducer(undefined, { type: CURVE.SET_ALL_CURVES, payload } as any);
+ state = hplcMsReducer(state, {
+ type: HPLC_MS.UPDATE_HPLCMS_PEAKS,
+ payload: {
+ spectrumId: state.uvvis.listWaveLength[0],
+ peaks: [{ x: 1.1, y: 0.11 }],
+ },
+ } as any);
+ state = hplcMsReducer(state, {
+ type: HPLC_MS.UPDATE_HPLCMS_INTEGRATIONS,
+ payload: {
+ spectrumId: state.uvvis.listWaveLength[0],
+ integration: {
+ xExtent: { xL: 1, xU: 1.5 },
+ data: { x: [1, 1.5], y: [0.1, 0.15] },
+ },
+ },
+ } as any);
+ const refreshedPayload = [
+ createTicCurve('positive', [1, 2, 3, 4], [10, 20, 30, 40]),
+ createUvvisCurveNoServerIntegrations(),
+ createMzCurve('positive'),
+ ];
+ state = hplcMsReducer(state, { type: CURVE.SET_ALL_CURVES, payload: refreshedPayload } as any);
+ expect(state.uvvis.spectraList[0].peaks).toEqual([{ x: 1.1, y: 0.11 }]);
+ expect(state.uvvis.spectraList[0].integrations.length).toEqual(1);
+ });
+
+ it('preserves selected wavelength when SET_ALL_CURVES reloads the same UVVIS order', () => {
+ const payload = [
+ createTicCurve('positive'),
+ createUvvisCurve(),
+ createMzCurve('positive'),
+ ];
+ let state = hplcMsReducer(undefined, { type: CURVE.SET_ALL_CURVES, payload } as any);
+ state = hplcMsReducer(state, {
+ type: HPLC_MS.UPDATE_UVVIS_WAVE_LENGTH,
+ payload: { target: { value: 220 } },
+ } as any);
+ expect(state.uvvis.selectedWaveLength).toEqual(220);
+ const reloaded = hplcMsReducer(state, { type: CURVE.SET_ALL_CURVES, payload } as any);
+ expect(reloaded.uvvis.selectedWaveLength).toEqual(220);
+ expect(reloaded.uvvis.wavelengthIdx).toEqual(1);
+ });
+
+ it('restores selected wavelength after a full reset with a new dataset id', () => {
+ const payload = [
+ createTicCurve('positive'),
+ createUvvisCurve(),
+ createMzCurve('positive'),
+ ];
+ let state = hplcMsReducer(undefined, {
+ type: CURVE.SET_ALL_CURVES,
+ payload,
+ meta: { idDt: 'before-save' },
+ } as any);
+ state = hplcMsReducer(state, {
+ type: HPLC_MS.UPDATE_UVVIS_WAVE_LENGTH,
+ payload: { target: { value: 220 } },
+ } as any);
+
+ const resetState = hplcMsReducer(undefined, { type: '@@INIT' } as any);
+ const reloaded = hplcMsReducer(resetState, {
+ type: CURVE.SET_ALL_CURVES,
+ payload,
+ meta: { idDt: 'after-save' },
+ } as any);
+
+ expect(reloaded.uvvis.selectedWaveLength).toEqual(220);
+ expect(reloaded.uvvis.wavelengthIdx).toEqual(1);
+ });
+
+ it('aligns currentPageValue with the new MZ feature pageValue (cross-polarity case)', () => {
+ const initial = hplcMsReducer(undefined, {
+ type: CURVE.SET_ALL_CURVES,
+ payload: [
+ createTicCurve('positive', [8.58, 8.59], [10, 20]),
+ createTicCurve('negative', [8.575, 8.585], [30, 40]),
+ createUvvisCurve(),
+ createMzCurve('positive', 8.58),
+ ],
+ } as any);
+ expect(initial.tic.polarity).toEqual('positive');
+ expect(initial.tic.currentPageValue).toEqual(8.58);
+
+ const polarityFlipped = hplcMsReducer(
+ { ...initial, tic: { ...initial.tic, polarity: 'negative' } },
+ {
+ type: CURVE.SET_ALL_CURVES,
+ payload: [
+ createTicCurve('positive', [8.58, 8.59], [10, 20]),
+ createTicCurve('negative', [8.575, 8.585], [30, 40]),
+ createUvvisCurve(),
+ createMzCurve('negative', 8.575),
+ ],
+ } as any,
+ );
+
+ expect(polarityFlipped.tic.polarity).toEqual('negative');
+ expect(polarityFlipped.tic.currentPageValue).toEqual(8.575);
+ });
+
+ it('uvvis undo/redo restores peaks after UPDATE_HPLCMS_PEAKS', () => {
+ const payload = [
+ createTicCurve('positive'),
+ createUvvisCurve(),
+ createMzCurve('positive'),
+ ];
+ let state = hplcMsReducer(undefined, { type: CURVE.SET_ALL_CURVES, payload } as any);
+ const origPeaks = state.uvvis.spectraList[0].peaks;
+ state = hplcMsReducer(state, {
+ type: HPLC_MS.UPDATE_HPLCMS_PEAKS,
+ payload: {
+ spectrumId: state.uvvis.listWaveLength[0],
+ peaks: [...origPeaks, { x: 5, y: 0.5 }],
+ },
+ } as any);
+ expect(state.uvvis.spectraList[0].peaks.length).toEqual(origPeaks.length + 1);
+ expect(state.uvvisEditHistory.past.length).toEqual(1);
+ state = hplcMsReducer(state, { type: HPLC_MS.UVVIS_UNDO } as any);
+ expect(state.uvvis.spectraList[0].peaks).toEqual(origPeaks);
+ expect(state.uvvisEditHistory.future.length).toEqual(1);
+ state = hplcMsReducer(state, { type: HPLC_MS.UVVIS_REDO } as any);
+ expect(state.uvvis.spectraList[0].peaks.length).toEqual(origPeaks.length + 1);
+ });
+});
diff --git a/src/__tests__/units/reducers/reducer_ui.test.tsx b/src/__tests__/units/reducers/reducer_ui.test.tsx
new file mode 100644
index 00000000..74107c12
--- /dev/null
+++ b/src/__tests__/units/reducers/reducer_ui.test.tsx
@@ -0,0 +1,84 @@
+import uiReducer from "../../../reducers/reducer_ui";
+import { UI } from "../../../constants/action_type";
+import { LIST_UI_SWEEP_TYPE } from "../../../constants/list_ui";
+
+describe('Test redux reducer_ui', () => {
+ it('keeps only the selected graph in zoom mode', () => {
+ const next = uiReducer(undefined, {
+ type: UI.SWEEP.SET_TYPE,
+ payload: {
+ graphIndex: 1,
+ sweepType: LIST_UI_SWEEP_TYPE.ZOOMIN,
+ },
+ } as any);
+
+ expect(next.zoom.sweepTypes).toEqual([
+ LIST_UI_SWEEP_TYPE.ZOOMRESET,
+ LIST_UI_SWEEP_TYPE.ZOOMIN,
+ LIST_UI_SWEEP_TYPE.ZOOMRESET,
+ ]);
+ expect(next.sweepType).toEqual(LIST_UI_SWEEP_TYPE.ZOOMIN);
+ });
+
+ it('turns off UV/Vis zoom when TIC peak group selection starts', () => {
+ const next = uiReducer(undefined, {
+ type: UI.SWEEP.SET_TYPE,
+ payload: {
+ graphIndex: 1,
+ sweepType: LIST_UI_SWEEP_TYPE.PEAK_GROUP_SELECT,
+ },
+ } as any);
+
+ expect(next.zoom.sweepTypes).toEqual([
+ LIST_UI_SWEEP_TYPE.ZOOMRESET,
+ LIST_UI_SWEEP_TYPE.PEAK_GROUP_SELECT,
+ LIST_UI_SWEEP_TYPE.ZOOMRESET,
+ ]);
+ expect(next.sweepType).toEqual(LIST_UI_SWEEP_TYPE.PEAK_GROUP_SELECT);
+ });
+
+ describe('LCMS synced zoom (lcmsSyncX)', () => {
+ const xExtent = { xL: 0.5, xU: 1.5 };
+
+ it('mirrors xExtent from graph 0 onto graph 1 when lcmsSyncX = 1', () => {
+ const next = uiReducer(undefined, {
+ type: UI.SWEEP.SELECT_ZOOMIN,
+ payload: {
+ graphIndex: 0,
+ zoomValue: { xExtent, yExtent: { yL: 0, yU: 1 } },
+ lcmsSyncX: 1,
+ },
+ } as any);
+
+ expect(next.zoom.sweepExtent[0]).toEqual({ xExtent, yExtent: { yL: 0, yU: 1 } });
+ expect(next.zoom.sweepExtent[1]).toEqual({ xExtent, yExtent: false });
+ });
+
+ it('mirrors xExtent from graph 1 onto graph 0 when lcmsSyncX = 0', () => {
+ const next = uiReducer(undefined, {
+ type: UI.SWEEP.SELECT_ZOOMIN,
+ payload: {
+ graphIndex: 1,
+ zoomValue: { xExtent, yExtent: { yL: 0, yU: 1 } },
+ lcmsSyncX: 0,
+ },
+ } as any);
+
+ expect(next.zoom.sweepExtent[1]).toEqual({ xExtent, yExtent: { yL: 0, yU: 1 } });
+ expect(next.zoom.sweepExtent[0]).toEqual({ xExtent, yExtent: false });
+ });
+
+ it('does not touch the other graph when lcmsSyncX is absent', () => {
+ const next = uiReducer(undefined, {
+ type: UI.SWEEP.SELECT_ZOOMIN,
+ payload: {
+ graphIndex: 0,
+ zoomValue: { xExtent, yExtent: { yL: 0, yU: 1 } },
+ },
+ } as any);
+
+ expect(next.zoom.sweepExtent[0]).toEqual({ xExtent, yExtent: { yL: 0, yU: 1 } });
+ expect(next.zoom.sweepExtent[1]).toEqual({ xExtent: false, yExtent: false });
+ });
+ });
+});
diff --git a/src/__tests__/units/sagas/saga_ui_lcms.test.tsx b/src/__tests__/units/sagas/saga_ui_lcms.test.tsx
new file mode 100644
index 00000000..28acaca9
--- /dev/null
+++ b/src/__tests__/units/sagas/saga_ui_lcms.test.tsx
@@ -0,0 +1,398 @@
+import { put, select } from 'redux-saga/effects';
+
+import managerSagas, { shouldDisplayLcmsSubViewerAt } from '../../../sagas/saga_ui';
+import {
+ UI, EDITPEAK, INTEGRATION, HPLC_MS,
+} from '../../../constants/action_type';
+import { LIST_UI_SWEEP_TYPE } from '../../../constants/list_ui';
+import { LIST_LAYOUT } from '../../../constants/list_layout';
+
+const findSagaByActionType = (actionType: string) => {
+ const entry = managerSagas.find((s: any) => s?.payload?.args?.[0] === actionType);
+ if (!entry) {
+ throw new Error(`No saga registered for ${actionType}`);
+ }
+ return (entry as any).payload.args[1];
+};
+
+const selectUiSweep = findSagaByActionType(UI.SWEEP.SELECT);
+const clickUiTarget = findSagaByActionType(UI.CLICK_TARGET);
+
+const drainSelects = (
+ iter: any,
+ values: any[],
+) => {
+ let { value, done } = iter.next();
+ let i = 0;
+ while (!done && value && value.type === 'SELECT') {
+ if (i >= values.length) {
+ throw new Error('Not enough mock values for selects');
+ }
+ ({ value, done } = iter.next(values[i]));
+ i += 1;
+ }
+ return { value, done };
+};
+
+describe('saga_ui — LCMS branches in selectUiSweep', () => {
+ const baseState = {
+ ui: {
+ sweepType: LIST_UI_SWEEP_TYPE.ZOOMIN,
+ zoom: { graphIndex: 0 },
+ },
+ curve: { curveIdx: 0 },
+ hplcMs: { uvvis: { listWaveLength: [230, 254], selectedWaveLength: 254 } },
+ layout: LIST_LAYOUT.LC_MS,
+ };
+
+ it('ZOOMIN on graph 0 in LCMS dispatches lcmsSyncX = 1', () => {
+ const action = {
+ type: UI.SWEEP.SELECT,
+ payload: { xExtent: { xL: 0.1, xU: 0.5 } },
+ } as any;
+ const iter = selectUiSweep(action);
+
+ const { value } = drainSelects(iter, [
+ baseState.ui,
+ baseState.curve,
+ baseState.hplcMs,
+ baseState.layout,
+ ]);
+
+ expect(value).toEqual(put({
+ type: UI.SWEEP.SELECT_ZOOMIN,
+ payload: {
+ graphIndex: 0,
+ zoomValue: action.payload,
+ lcmsSyncX: 1,
+ },
+ }));
+ });
+
+ it('ZOOMIN on graph 1 in LCMS dispatches lcmsSyncX = 0', () => {
+ const action = {
+ type: UI.SWEEP.SELECT,
+ payload: { xExtent: { xL: 0.1, xU: 0.5 } },
+ } as any;
+ const iter = selectUiSweep(action);
+
+ const { value } = drainSelects(iter, [
+ { ...baseState.ui, zoom: { graphIndex: 1 } },
+ baseState.curve,
+ baseState.hplcMs,
+ baseState.layout,
+ ]);
+
+ expect(value).toEqual(put({
+ type: UI.SWEEP.SELECT_ZOOMIN,
+ payload: {
+ graphIndex: 1,
+ zoomValue: action.payload,
+ lcmsSyncX: 0,
+ },
+ }));
+ });
+
+ it('ZOOMIN outside LC_MS layout dispatches plain payload (no lcmsSyncX)', () => {
+ const action = {
+ type: UI.SWEEP.SELECT,
+ payload: { xExtent: { xL: 0.1, xU: 0.5 } },
+ } as any;
+ const iter = selectUiSweep(action);
+
+ const { value } = drainSelects(iter, [
+ baseState.ui,
+ baseState.curve,
+ { uvvis: {} },
+ LIST_LAYOUT.H1,
+ ]);
+
+ expect(value).toEqual(put({
+ type: UI.SWEEP.SELECT_ZOOMIN,
+ payload: action.payload,
+ }));
+ });
+
+ it('ZOOMRESET on graph 0 in LCMS resets graphs 0 then 1', () => {
+ const action = {
+ type: UI.SWEEP.SELECT,
+ payload: { graphIndex: 0 },
+ } as any;
+ const iter = selectUiSweep(action);
+
+ const { value: first } = drainSelects(iter, [
+ { ...baseState.ui, sweepType: LIST_UI_SWEEP_TYPE.ZOOMRESET },
+ baseState.curve,
+ baseState.hplcMs,
+ baseState.layout,
+ ]);
+ expect(first).toEqual(put({
+ type: UI.SWEEP.SELECT_ZOOMRESET,
+ payload: { graphIndex: 0 },
+ }));
+ const { value: second } = iter.next();
+ expect(second).toEqual(put({
+ type: UI.SWEEP.SELECT_ZOOMRESET,
+ payload: { graphIndex: 1 },
+ }));
+ });
+
+ it('INTEGRATION_ADD on LCMS with selectedWaveLength dispatches HPLC_MS update', () => {
+ const action = {
+ type: UI.SWEEP.SELECT,
+ payload: { xL: 1, xU: 2 },
+ } as any;
+ const iter = selectUiSweep(action);
+
+ const { value } = drainSelects(iter, [
+ { ...baseState.ui, sweepType: LIST_UI_SWEEP_TYPE.INTEGRATION_ADD },
+ baseState.curve,
+ baseState.hplcMs,
+ baseState.layout,
+ ]);
+
+ expect(value).toEqual(put({
+ type: HPLC_MS.UPDATE_HPLCMS_INTEGRATIONS,
+ payload: {
+ spectrumId: 254,
+ integration: action.payload,
+ },
+ }));
+ });
+
+ it('INTEGRATION_ADD outside LCMS keeps the generic UI integration path', () => {
+ const action = {
+ type: UI.SWEEP.SELECT,
+ payload: { xL: 1, xU: 2 },
+ } as any;
+ const iter = selectUiSweep(action);
+
+ const { value } = drainSelects(iter, [
+ { ...baseState.ui, sweepType: LIST_UI_SWEEP_TYPE.INTEGRATION_ADD },
+ baseState.curve,
+ { uvvis: {} },
+ LIST_LAYOUT.H1,
+ ]);
+
+ expect(value).toEqual(put({
+ type: UI.SWEEP.SELECT_INTEGRATION,
+ payload: { newData: action.payload, curveIdx: baseState.curve.curveIdx },
+ }));
+ });
+});
+
+describe('saga_ui — clickUiTarget LCMS branches', () => {
+ const lcmsState = {
+ uvvis: { selectedWaveLength: 280, currentSpectrum: { peaks: [] } },
+ };
+
+ it('opens the LCMS subviewer when click comes from TIC in zoom mode', () => {
+ const action = {
+ type: UI.CLICK_TARGET,
+ payload: { x: 1.5, y: 0 },
+ sourceHint: 'lcms_tic',
+ onPeak: false,
+ onPecker: false,
+ voltammetryPeakIdx: 0,
+ } as any;
+ const iter = clickUiTarget(action);
+
+ const { value } = drainSelects(iter, [
+ LIST_UI_SWEEP_TYPE.ZOOMIN,
+ { curveIdx: 0 },
+ lcmsState,
+ LIST_LAYOUT.LC_MS,
+ ]);
+
+ expect(value).toEqual(put({
+ type: UI.SUB_VIEWER.DISPLAY_VIEWER_AT,
+ payload: action.payload,
+ }));
+ });
+
+ it('PEAK_ADD on LCMS dispatches UPDATE_HPLCMS_PEAKS with selected wavelength', () => {
+ const action = {
+ type: UI.CLICK_TARGET,
+ payload: { x: 5, y: 10 },
+ sourceHint: null,
+ onPeak: false,
+ onPecker: false,
+ voltammetryPeakIdx: 0,
+ } as any;
+ const iter = clickUiTarget(action);
+
+ const { value } = drainSelects(iter, [
+ LIST_UI_SWEEP_TYPE.PEAK_ADD,
+ { curveIdx: 0 },
+ lcmsState,
+ LIST_LAYOUT.LC_MS,
+ ]);
+
+ expect(value).toEqual(put({
+ type: HPLC_MS.UPDATE_HPLCMS_PEAKS,
+ payload: {
+ spectrumId: 280,
+ peaks: [action.payload],
+ },
+ }));
+ });
+
+ it('PEAK_ADD on LCMS without selected wavelength is a no-op', () => {
+ const action = {
+ type: UI.CLICK_TARGET,
+ payload: { x: 5, y: 10 },
+ sourceHint: null,
+ onPeak: false,
+ onPecker: false,
+ voltammetryPeakIdx: 0,
+ } as any;
+ const iter = clickUiTarget(action);
+
+ const { value, done } = drainSelects(iter, [
+ LIST_UI_SWEEP_TYPE.PEAK_ADD,
+ { curveIdx: 0 },
+ { uvvis: { selectedWaveLength: null, currentSpectrum: { peaks: [] } } },
+ LIST_LAYOUT.LC_MS,
+ ]);
+ expect(done).toEqual(true);
+ expect(value).toBeUndefined();
+ });
+
+ it('PEAK_DELETE on LCMS uses REMOVE_HPLCMS_PEAK for the selected wavelength', () => {
+ const action = {
+ type: UI.CLICK_TARGET,
+ payload: { x: 5, y: 10 },
+ sourceHint: null,
+ onPeak: true,
+ onPecker: false,
+ voltammetryPeakIdx: 0,
+ } as any;
+ const iter = clickUiTarget(action);
+
+ const { value } = drainSelects(iter, [
+ LIST_UI_SWEEP_TYPE.PEAK_DELETE,
+ { curveIdx: 0 },
+ lcmsState,
+ LIST_LAYOUT.LC_MS,
+ ]);
+
+ expect(value).toEqual(put({
+ type: HPLC_MS.REMOVE_HPLCMS_PEAK,
+ payload: {
+ spectrumId: 280,
+ peak: action.payload,
+ },
+ }));
+ });
+
+ it('PEAK_DELETE outside LCMS falls back to EDITPEAK.ADD_NEGATIVE', () => {
+ const action = {
+ type: UI.CLICK_TARGET,
+ payload: { x: 5, y: 10 },
+ sourceHint: null,
+ onPeak: true,
+ onPecker: false,
+ voltammetryPeakIdx: 0,
+ } as any;
+ const iter = clickUiTarget(action);
+
+ const { value } = drainSelects(iter, [
+ LIST_UI_SWEEP_TYPE.PEAK_DELETE,
+ { curveIdx: 0 },
+ { uvvis: {} },
+ LIST_LAYOUT.H1,
+ ]);
+
+ expect(value).toEqual(put({
+ type: EDITPEAK.ADD_NEGATIVE,
+ payload: { dataToAdd: action.payload, curveIdx: 0 },
+ }));
+ });
+
+ it('INTEGRATION_RM on LCMS with selected wavelength removes via HPLC_MS update', () => {
+ const action = {
+ type: UI.CLICK_TARGET,
+ payload: { x: 1, y: 1 },
+ sourceHint: null,
+ onPeak: true,
+ onPecker: false,
+ voltammetryPeakIdx: 0,
+ } as any;
+ const iter = clickUiTarget(action);
+
+ const { value } = drainSelects(iter, [
+ LIST_UI_SWEEP_TYPE.INTEGRATION_RM,
+ { curveIdx: 0 },
+ lcmsState,
+ LIST_LAYOUT.LC_MS,
+ ]);
+
+ expect(value).toEqual(put({
+ type: HPLC_MS.UPDATE_HPLCMS_INTEGRATIONS,
+ payload: {
+ spectrumId: 280,
+ integration: action.payload,
+ remove: true,
+ },
+ }));
+ });
+
+ it('INTEGRATION_RM outside LCMS falls back to INTEGRATION.RM_ONE', () => {
+ const action = {
+ type: UI.CLICK_TARGET,
+ payload: { x: 1, y: 1 },
+ sourceHint: null,
+ onPeak: true,
+ onPecker: false,
+ voltammetryPeakIdx: 0,
+ } as any;
+ const iter = clickUiTarget(action);
+
+ const { value } = drainSelects(iter, [
+ LIST_UI_SWEEP_TYPE.INTEGRATION_RM,
+ { curveIdx: 0 },
+ { uvvis: {} },
+ LIST_LAYOUT.H1,
+ ]);
+
+ expect(value).toEqual(put({
+ type: INTEGRATION.RM_ONE,
+ payload: { dataToRemove: action.payload, curveIdx: 0 },
+ }));
+ });
+});
+
+describe('shouldDisplayLcmsSubViewerAt', () => {
+ it('matches each whitelisted sweep type when click comes from TIC', () => {
+ [
+ LIST_UI_SWEEP_TYPE.ZOOMIN,
+ LIST_UI_SWEEP_TYPE.ZOOMRESET,
+ LIST_UI_SWEEP_TYPE.PEAK_GROUP_SELECT,
+ ].forEach((uiSweepType) => {
+ expect(shouldDisplayLcmsSubViewerAt({
+ isLcmsLayout: true,
+ payload: { x: 1.234, y: 0 },
+ sourceHint: 'lcms_tic',
+ uiSweepType,
+ })).toEqual(true);
+ });
+ });
+
+ it('rejects when layout is not LCMS', () => {
+ expect(shouldDisplayLcmsSubViewerAt({
+ isLcmsLayout: false,
+ payload: { x: 1.234, y: 0 },
+ sourceHint: 'lcms_tic',
+ uiSweepType: LIST_UI_SWEEP_TYPE.ZOOMIN,
+ })).toEqual(false);
+ });
+
+ it('rejects when payload x is not finite', () => {
+ expect(shouldDisplayLcmsSubViewerAt({
+ isLcmsLayout: true,
+ payload: { x: null, y: 0 },
+ sourceHint: 'lcms_tic',
+ uiSweepType: LIST_UI_SWEEP_TYPE.ZOOMIN,
+ })).toEqual(false);
+ });
+});
diff --git a/src/actions/curve.js b/src/actions/curve.js
index 853818be..39b7d58b 100644
--- a/src/actions/curve.js
+++ b/src/actions/curve.js
@@ -7,10 +7,11 @@ const selectCurve = (payload) => (
}
);
-const setAllCurves = (payload) => (
+const setAllCurves = (payload, meta) => (
{
type: CURVE.SET_ALL_CURVES,
payload,
+ ...(meta && typeof meta === 'object' ? { meta } : {}),
}
);
diff --git a/src/actions/hplc_ms.js b/src/actions/hplc_ms.js
new file mode 100644
index 00000000..235df529
--- /dev/null
+++ b/src/actions/hplc_ms.js
@@ -0,0 +1,59 @@
+import { HPLC_MS } from '../constants/action_type';
+
+const normalizeTicPolarity = (value) => {
+ if (value === 0 || value === '0') return 'positive';
+ if (value === 1 || value === '1') return 'negative';
+ if (value === 2 || value === '2') return 'neutral';
+ if (value === 'positive' || value === 'negative' || value === 'neutral') return value;
+ return 'positive';
+};
+
+export const setLcmsIntegrationsExport = (lcmsIntegrationsExport) => ({
+ type: HPLC_MS.SET_LCMS_INTEGRATIONS_EXPORT,
+ payload: { lcmsIntegrationsExport },
+});
+
+export const selectWavelength = (payload) => ({
+ type: HPLC_MS.UPDATE_UVVIS_WAVE_LENGTH,
+ payload,
+});
+
+export const changeTic = (payload) => {
+ const rawValue = payload?.target?.value ?? payload?.polarity ?? 'positive';
+ const polarity = normalizeTicPolarity(rawValue);
+ return {
+ type: HPLC_MS.SELECT_TIC_CURVE,
+ payload: {
+ polarity,
+ },
+ };
+};
+
+export const updateCurrentPageValue = (currentPageValue) => ({
+ type: HPLC_MS.UPDATE_CURRENT_PAGE_VALUE,
+ payload: {
+ currentPageValue,
+ },
+});
+
+export const uvvisUndo = () => ({
+ type: HPLC_MS.UVVIS_UNDO,
+});
+
+export const uvvisRedo = () => ({
+ type: HPLC_MS.UVVIS_REDO,
+});
+
+export const clearIntegrationAllHplcMs = (payload) => ({
+ type: HPLC_MS.CLEAR_INTEGRATION_ALL_HPLCMS,
+ payload,
+});
+
+export const clearAllPeaksHplcMs = (payload) => ({
+ type: HPLC_MS.CLEAR_ALL_PEAKS_HPLCMS,
+ payload,
+});
+
+export const clearHplcMsState = () => ({
+ type: HPLC_MS.CLEAR_STATE,
+});
diff --git a/src/actions/ui.js b/src/actions/ui.js
index 46424f92..24823199 100644
--- a/src/actions/ui.js
+++ b/src/actions/ui.js
@@ -29,16 +29,27 @@ const scrollUiWheel = (payload) => (
}
);
-const clickUiTarget = (payload, onPeak, voltammetryPeakIdx = 0, jcampIdx = 0, onPecker = false) => (
- {
- type: UI.CLICK_TARGET,
- payload,
- onPeak,
- voltammetryPeakIdx,
- jcampIdx,
- onPecker,
- }
-);
+const clickUiTarget = (
+ payload,
+ onPeak,
+ voltammetryPeakIdx = 0,
+ jcampIdx = 0,
+ onPecker = false,
+ sourceHint = null,
+) => ({
+ type: UI.CLICK_TARGET,
+ payload,
+ onPeak,
+ voltammetryPeakIdx,
+ jcampIdx,
+ onPecker,
+ sourceHint,
+});
+
+const displaySubViewerAt = (payload) => ({
+ type: UI.SUB_VIEWER.DISPLAY_VIEWER_AT,
+ payload: payload == null ? { x: null, y: null } : payload,
+});
export {
setUiViewerType,
@@ -46,4 +57,5 @@ export {
selectUiSweep,
scrollUiWheel,
clickUiTarget,
+ displaySubViewerAt,
};
diff --git a/src/app.js b/src/app.js
index 68bff55a..8017f46e 100644
--- a/src/app.js
+++ b/src/app.js
@@ -22,7 +22,12 @@ const store = compose(
applyMiddleware(...middlewares),
)(createStore)(reducers);
-sagaMiddleware.run(sagas);
+try {
+ sagaMiddleware.run(sagas);
+} catch (error) {
+ // Keep startup failure visible without crashing silently.
+ console.error('[SpectraEditor] Failed to start sagas', error); // eslint-disable-line no-console
+}
// - - - helper - - -
const ensureQuillDelta = (descs) => {
@@ -31,11 +36,16 @@ const ensureQuillDelta = (descs) => {
};
// - - - React - - -
+// LC/MS: when `onLcmsPageRequest` is set, the host (e.g. ELN) must reload `multiEntities`
+// with MS data for the requested RT/polarity. Triggers include `user_click`, `initial`,
+// and `tic_polarity` (TIC polarity dropdown). The standalone demo in `src/index.js`
+// implements a local mock via `buildLcmsStandaloneMultiEntities`.
const SpectraEditor = ({
entity, others, cLabel, xLabel, yLabel,
operations, forecast, molSvg, editorOnly, descriptions, exactMass,
canChangeDescription, onDescriptionChanged,
multiEntities, multiMolSvgs, entityFileNames, userManualLink,
+ onLcmsPageRequest,
}) => (
@@ -57,6 +67,7 @@ const SpectraEditor = ({
exactMass={exactMass}
canChangeDescription={canChangeDescription}
onDescriptionChanged={onDescriptionChanged}
+ onLcmsPageRequest={onLcmsPageRequest}
/>
@@ -81,14 +92,15 @@ SpectraEditor.propTypes = {
editorOnly: PropTypes.bool,
canChangeDescription: PropTypes.bool,
onDescriptionChanged: PropTypes.func,
+ onLcmsPageRequest: PropTypes.func,
userManualLink: PropTypes.object,
exactMass: PropTypes.string,
};
SpectraEditor.defaultProps = {
others: { others: [], addOthersCb: false },
- multiEntities: false,
- entityFileNames: false,
+ multiEntities: [],
+ entityFileNames: [],
cLabel: '',
xLabel: '',
yLabel: '',
@@ -101,8 +113,9 @@ SpectraEditor.defaultProps = {
editorOnly: false,
canChangeDescription: false,
userManualLink: {},
+ onLcmsPageRequest: null,
};
export {
- SpectraEditor, FN,
+ SpectraEditor, FN, store,
};
diff --git a/src/components/cmd_bar/01_viewer.js b/src/components/cmd_bar/01_viewer.js
index d1dff1a2..3837f6bc 100644
--- a/src/components/cmd_bar/01_viewer.js
+++ b/src/components/cmd_bar/01_viewer.js
@@ -33,35 +33,39 @@ const Viewer = ({
return (
Spectrum Viewer}>
-
-
-
+
+
+
+
+
{
hideCmdAnaViewerSt
? null
: (
Analysis Viewer}>
-
-
-
+
+
+
+
+
)
}
diff --git a/src/components/cmd_bar/03_peak.js b/src/components/cmd_bar/03_peak.js
index ddcee5e1..aa219869 100644
--- a/src/components/cmd_bar/03_peak.js
+++ b/src/components/cmd_bar/03_peak.js
@@ -18,6 +18,8 @@ import { LIST_UI_SWEEP_TYPE } from '../../constants/list_ui';
import TriBtn from './tri_btn';
import { clearAllPeaks } from '../../actions/edit_peak';
import { extractAutoPeaks } from '../../helpers/extractPeaksEdit';
+import { clearAllPeaksHplcMs } from '../../actions/hplc_ms';
+import { LIST_LAYOUT } from '../../constants/list_layout';
const styles = () => (
Object.assign(
@@ -32,29 +34,33 @@ const Peak = ({
isFocusRmPeakSt, disableRmPeakSt,
isFocusSetRefSt, disableSetRefSt,
isHandleMaxAndMinPeaksSt,
- cyclicVotaSt, curveSt,
+ cyclicVoltaState, curveSt,
clearAllPeaksAct, feature,
- editPeakSt, thresSt, shiftSt, layoutSt,
+ editPeakSt, thresSt, shiftSt, layoutSt, clearAllPeaksHplcMsAct,
}) => {
let onSweepPeakAdd = () => setUiSweepTypeAct(LIST_UI_SWEEP_TYPE.PEAK_ADD);
- let onSweepPeakDELETE = () => setUiSweepTypeAct(LIST_UI_SWEEP_TYPE.PEAK_DELETE);
+ let onSweepPeakDelete = () => setUiSweepTypeAct(LIST_UI_SWEEP_TYPE.PEAK_DELETE);
let onSweepAnchorShift = () => setUiSweepTypeAct(LIST_UI_SWEEP_TYPE.ANCHOR_SHIFT);
const { curveIdx } = curveSt;
const onClearAll = () => {
- const dataPeaks = extractAutoPeaks(feature, thresSt, shiftSt, layoutSt);
- clearAllPeaksAct({ curveIdx, dataPeaks });
+ if (layoutSt === LIST_LAYOUT.LC_MS) {
+ clearAllPeaksHplcMsAct();
+ } else {
+ const dataPeaks = extractAutoPeaks(feature, thresSt, shiftSt, layoutSt);
+ clearAllPeaksAct({ curveIdx, dataPeaks });
+ }
};
if (isHandleMaxAndMinPeaksSt) {
- const { spectraList } = cyclicVotaSt;
+ const { spectraList } = cyclicVoltaState;
const spectra = spectraList[curveIdx];
if (spectra) {
const { isWorkMaxPeak } = spectra;
if (isWorkMaxPeak) {
onSweepPeakAdd = () => setUiSweepTypeAct(LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_ADD_MAX_PEAK, curveIdx);
- onSweepPeakDELETE = () => setUiSweepTypeAct(LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_RM_MAX_PEAK, curveIdx);
+ onSweepPeakDelete = () => setUiSweepTypeAct(LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_RM_MAX_PEAK, curveIdx);
} else {
onSweepPeakAdd = () => setUiSweepTypeAct(LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_ADD_MIN_PEAK, curveIdx);
- onSweepPeakDELETE = () => setUiSweepTypeAct(LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_RM_MIN_PEAK, curveIdx);
+ onSweepPeakDelete = () => setUiSweepTypeAct(LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_RM_MIN_PEAK, curveIdx);
}
onSweepAnchorShift = () => setUiSweepTypeAct(LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_SET_REF, curveIdx);
}
@@ -88,7 +94,7 @@ const Peak = ({
)
}
disabled={disableRmPeakSt}
- onClick={onSweepPeakDELETE}
+ onClick={onSweepPeakDelete}
>
P-
@@ -135,7 +141,7 @@ const mapStateToProps = (state, props) => ( // eslint-disable-line
isFocusSetRefSt: state.ui.sweepType === LIST_UI_SWEEP_TYPE.ANCHOR_SHIFT || state.ui.sweepType === LIST_UI_SWEEP_TYPE.CYCLIC_VOLTA_SET_REF,
disableSetRefSt: Cfg.btnCmdSetRef(state.layout),
isHandleMaxAndMinPeaksSt: !Cfg.hidePanelCyclicVolta(state.layout),
- cyclicVotaSt: state.cyclicvolta,
+ cyclicVoltaState: state.cyclicvolta,
curveSt: state.curve,
editPeakSt: state.editPeak.present,
thresSt: state.threshold.list[state.curve.curveIdx],
@@ -148,6 +154,7 @@ const mapDispatchToProps = (dispatch) => (
bindActionCreators({
setUiSweepTypeAct: setUiSweepType,
clearAllPeaksAct: clearAllPeaks,
+ clearAllPeaksHplcMsAct: clearAllPeaksHplcMs,
}, dispatch)
);
@@ -161,7 +168,7 @@ Peak.propTypes = {
disableSetRefSt: PropTypes.bool.isRequired,
setUiSweepTypeAct: PropTypes.func.isRequired,
isHandleMaxAndMinPeaksSt: PropTypes.bool.isRequired,
- cyclicVotaSt: PropTypes.object.isRequired,
+ cyclicVoltaState: PropTypes.object.isRequired,
curveSt: PropTypes.object.isRequired,
clearAllPeaksAct: PropTypes.func.isRequired,
feature: PropTypes.object.isRequired,
@@ -169,6 +176,7 @@ Peak.propTypes = {
thresSt: PropTypes.object.isRequired,
layoutSt: PropTypes.string.isRequired,
shiftSt: PropTypes.object.isRequired,
+ clearAllPeaksHplcMsAct: PropTypes.func.isRequired,
};
export default compose(
diff --git a/src/components/cmd_bar/04_integration.js b/src/components/cmd_bar/04_integration.js
index 77356585..5c91eff5 100644
--- a/src/components/cmd_bar/04_integration.js
+++ b/src/components/cmd_bar/04_integration.js
@@ -17,6 +17,10 @@ import { mdiReflectVertical, mdiMathIntegral } from '@mdi/js';
import {
clearIntegrationAll, setIntegrationFkr,
} from '../../actions/integration';
+import {
+ clearIntegrationAllHplcMs,
+} from '../../actions/hplc_ms';
+
import { setUiSweepType } from '../../actions/ui';
import {
LIST_UI_SWEEP_TYPE,
@@ -25,6 +29,7 @@ import Cfg from '../../helpers/cfg';
import TriBtn from './tri_btn';
import { MuButton, commonStyle, focusStyle } from './common';
import Format from '../../helpers/format';
+import { LIST_LAYOUT } from '../../constants/list_layout';
const styles = () => (
Object.assign(
@@ -93,13 +98,19 @@ const Integration = ({
classes, ignoreRef,
isDisableSt, isFocusAddIntgSt, isFocusRmIntgSt, isFocusSetRefSt,
setUiSweepTypeAct, setIntegrationFkrAct, clearIntegrationAllAct,
- curveSt, integrationSt,
+ curveSt, integrationSt, clearIntegrationAllHplcMsAct, layoutSt,
}) => {
const onSweepIntegtAdd = () => setUiSweepTypeAct(LIST_UI_SWEEP_TYPE.INTEGRATION_ADD);
const onSweepIntegtRm = () => setUiSweepTypeAct(LIST_UI_SWEEP_TYPE.INTEGRATION_RM);
const onSweepIntegtSR = () => setUiSweepTypeAct(LIST_UI_SWEEP_TYPE.INTEGRATION_SET_REF);
const { curveIdx } = curveSt;
- const onClearAll = () => clearIntegrationAllAct({ curveIdx });
+ const onClearAll = () => {
+ if (layoutSt === LIST_LAYOUT.LC_MS) {
+ clearIntegrationAllHplcMsAct();
+ } else {
+ clearIntegrationAllAct({ curveIdx });
+ }
+ };
return (
@@ -200,6 +211,7 @@ const mapStateToProps = (state, props) => ( // eslint-disable-line
ignoreRef: Format.isHplcUvVisLayout(state.layout),
curveSt: state.curve,
integrationSt: state.integration.present,
+ layoutSt: state.layout,
}
);
@@ -208,6 +220,7 @@ const mapDispatchToProps = (dispatch) => (
setUiSweepTypeAct: setUiSweepType,
setIntegrationFkrAct: setIntegrationFkr,
clearIntegrationAllAct: clearIntegrationAll,
+ clearIntegrationAllHplcMsAct: clearIntegrationAllHplcMs,
}, dispatch)
);
@@ -221,8 +234,10 @@ Integration.propTypes = {
setUiSweepTypeAct: PropTypes.func.isRequired,
setIntegrationFkrAct: PropTypes.func.isRequired,
clearIntegrationAllAct: PropTypes.func.isRequired,
+ clearIntegrationAllHplcMsAct: PropTypes.func.isRequired,
curveSt: PropTypes.object.isRequired,
integrationSt: PropTypes.object.isRequired,
+ layoutSt: PropTypes.string.isRequired,
};
export default connect(
diff --git a/src/components/cmd_bar/08_peak_group.js b/src/components/cmd_bar/08_peak_group.js
new file mode 100644
index 00000000..118df4d7
--- /dev/null
+++ b/src/components/cmd_bar/08_peak_group.js
@@ -0,0 +1,86 @@
+/* eslint-disable prefer-object-spread, react/function-component-definition */
+import React from 'react';
+import { connect } from 'react-redux';
+import { bindActionCreators, compose } from 'redux';
+import classNames from 'classnames';
+import PropTypes from 'prop-types';
+
+import withStyles from '@mui/styles/withStyles';
+import Tooltip from '@mui/material/Tooltip';
+import TroubleshootIcon from '@mui/icons-material/Troubleshoot';
+
+import { setUiSweepType } from '../../actions/ui';
+import { MuButton, commonStyle, focusStyle } from './common';
+import { LIST_UI_SWEEP_TYPE } from '../../constants/list_ui';
+import Format from '../../helpers/format';
+
+const styles = () => (
+ Object.assign(
+ {},
+ commonStyle,
+ )
+);
+
+const PeakGroup = ({
+ classes, feature, isSelectingGroupSt, setUiSweepTypeAct,
+ graphIndex,
+}) => {
+ if (!feature || !feature.operation) {
+ return null;
+ }
+ const { operation } = feature;
+ const { layout } = operation || {};
+ if (!layout || !Format.isLCMsLayout(layout)) {
+ return null;
+ }
+ const onSelectPeakGroup = () => {
+ const payload = {
+ graphIndex,
+ sweepType: LIST_UI_SWEEP_TYPE.PEAK_GROUP_SELECT,
+ };
+ setUiSweepTypeAct(payload);
+ };
+
+ return (
+
+ Select peak group}>
+
+
+
+
+
+ );
+};
+
+const mapStateToProps = (state, _) => ( // eslint-disable-line
+ {
+ isSelectingGroupSt: state.ui.sweepType === LIST_UI_SWEEP_TYPE.PEAK_GROUP_SELECT,
+ }
+);
+
+const mapDispatchToProps = (dispatch) => (
+ bindActionCreators({
+ setUiSweepTypeAct: setUiSweepType,
+ }, dispatch)
+);
+
+PeakGroup.propTypes = {
+ classes: PropTypes.object.isRequired,
+ feature: PropTypes.object.isRequired,
+ isSelectingGroupSt: PropTypes.bool.isRequired,
+ setUiSweepTypeAct: PropTypes.func.isRequired,
+ graphIndex: PropTypes.number.isRequired,
+};
+
+export default compose(
+ connect(mapStateToProps, mapDispatchToProps),
+ withStyles(styles),
+)(PeakGroup);
diff --git a/src/components/cmd_bar/common.js b/src/components/cmd_bar/common.js
index 824e61a2..c2819cfe 100644
--- a/src/components/cmd_bar/common.js
+++ b/src/components/cmd_bar/common.js
@@ -19,13 +19,15 @@ const useStyles = makeStyles((theme) => ({
},
}));
-const MuButton = (props) => {
+const MuButton = React.forwardRef((props, ref) => {
const classes = useStyles();
const { className, ...other } = props;
return (
-
+
);
-};
+});
+
+MuButton.displayName = 'MuButton';
const commonStyle = {
card: {
diff --git a/src/components/cmd_bar/index.js b/src/components/cmd_bar/index.js
index 1b9a63bd..450c109d 100644
--- a/src/components/cmd_bar/index.js
+++ b/src/components/cmd_bar/index.js
@@ -2,7 +2,7 @@
react/function-component-definition, react/require-default-props */
import React from 'react';
import { connect } from 'react-redux';
-import { bindActionCreators, compose } from 'redux';
+import { compose } from 'redux';
import PropTypes from 'prop-types';
import withStyles from '@mui/styles/withStyles';
@@ -28,26 +28,53 @@ const styles = () => (
Object.assign(
{},
{
-
+ cardFlex: {
+ display: 'flex',
+ flexWrap: 'wrap',
+ alignItems: 'center',
+ justifyContent: 'space-between',
+ columnGap: 8,
+ rowGap: 4,
+ },
+ lcMsToolbarLeft: {
+ display: 'flex',
+ flexWrap: 'wrap',
+ alignItems: 'center',
+ columnGap: 4,
+ rowGap: 4,
+ flex: '1 1 auto',
+ minWidth: 0,
+ },
+ lcMsToolbarRight: {
+ display: 'flex',
+ alignItems: 'center',
+ justifyContent: 'flex-end',
+ flex: '0 1 auto',
+ minWidth: 0,
+ },
+ lcMsToolbarRightCluster: {
+ display: 'flex',
+ flexWrap: 'wrap',
+ alignItems: 'center',
+ columnGap: 8,
+ rowGap: 4,
+ },
},
commonStyle,
)
);
const CmdBar = ({
- classes, feature, hasEdit, forecast, operations, editorOnly, jcampIdx, hideThreshold, layoutSt,
+ classes, feature, hasEdit, forecast, operations, editorOnly, jcampIdx, hideThreshold,
+ hideMainEditTools,
+ layoutSt,
+ prependLcMsToolbar,
}) => {
const isCvLayout = Format.isCyclicVoltaLayout(layoutSt);
- return (
-
-
-
-
-
- {isCvLayout ? null :
}
- {isCvLayout ? null :
}
-
+ const rightCluster = (
+ <>
+
)
}
-
+
+ );
+
+ if (prependLcMsToolbar) {
+ return (
+
+
+ { prependLcMsToolbar }
+
+
+
+ );
+ }
+
+ return (
+
+ {
+ hideMainEditTools ? null : (
+ <>
+
+
+
+
+ {isCvLayout ? null :
}
+ {isCvLayout ? null :
}
+
+
+ )
+ }
+ { rightCluster }
);
};
@@ -74,11 +134,6 @@ const mapStateToProps = (state, _) => ( // eslint-disable-line
}
);
-const mapDispatchToProps = (dispatch) => (
- bindActionCreators({
- }, dispatch)
-);
-
CmdBar.propTypes = {
classes: PropTypes.object.isRequired,
feature: PropTypes.object.isRequired,
@@ -89,9 +144,15 @@ CmdBar.propTypes = {
layoutSt: PropTypes.string.isRequired,
jcampIdx: PropTypes.any,
hideThreshold: PropTypes.bool,
+ hideMainEditTools: PropTypes.bool,
+ prependLcMsToolbar: PropTypes.node,
+};
+
+CmdBar.defaultProps = {
+ prependLcMsToolbar: null,
};
export default compose(
- connect(mapStateToProps, mapDispatchToProps),
+ connect(mapStateToProps, null),
withStyles(styles),
)(CmdBar);
diff --git a/src/components/cmd_bar/r01_layout.js b/src/components/cmd_bar/r01_layout.js
index 4a2c61f9..e869e875 100644
--- a/src/components/cmd_bar/r01_layout.js
+++ b/src/components/cmd_bar/r01_layout.js
@@ -193,6 +193,9 @@ const layoutSelect = (classes, layoutSt, updateLayoutAct) => {
+
diff --git a/src/components/cmd_bar/r02_scan.js b/src/components/cmd_bar/r02_scan.js
index 4fc8a0b3..e31ee1db 100644
--- a/src/components/cmd_bar/r02_scan.js
+++ b/src/components/cmd_bar/r02_scan.js
@@ -44,17 +44,19 @@ const btnRestore = (
classes, hasEdit, isEdit, toggleEditAct,
) => (
{restoreTp(hasEdit, isEdit)}}>
-
- { restoreIcon(classes, hasEdit, isEdit) }
-
+
+
+ { restoreIcon(classes, hasEdit, isEdit) }
+
+
);
@@ -62,17 +64,19 @@ const btnRrfresh = (
classes, disabled, refreshAct,
) => (
Refresh Scan}>
-
-
-
+
+
+
+
+
);
diff --git a/src/components/cmd_bar/r03_threshold.js b/src/components/cmd_bar/r03_threshold.js
index c8e6c7f5..77b49a19 100644
--- a/src/components/cmd_bar/r03_threshold.js
+++ b/src/components/cmd_bar/r03_threshold.js
@@ -15,6 +15,7 @@ import HowToRegOutlinedIcon from '@mui/icons-material/HowToRegOutlined';
import RefreshOutlinedIcon from '@mui/icons-material/RefreshOutlined';
import Cfg from '../../helpers/cfg';
+import Format from '../../helpers/format';
import {
updateThresholdValue, resetThresholdValue, toggleThresholdIsEdit,
} from '../../actions/threshold';
@@ -89,10 +90,18 @@ const restoreTp = (hasEdit, isEdit) => (
const Threshold = ({
classes, feature, hasEdit,
- hideThresSt, thresValSt, isEditSt, curveSt,
+ hideThresSt, thresValSt, isEditSt, curveSt, hplcMsSt, layoutSt,
updateThresholdValueAct, resetThresholdValueAct, toggleThresholdIsEditAct,
}) => {
- const thresVal = thresValSt || feature.thresRef;
+ const isLcMs = Format.isLCMsLayout(layoutSt);
+ let thresVal;
+ if (isLcMs) {
+ thresVal = hplcMsSt?.threshold?.value != null
+ ? hplcMsSt.threshold.value
+ : (feature?.thresRef ?? thresValSt ?? 5);
+ } else {
+ thresVal = thresValSt || (feature ? feature.thresRef : hplcMsSt?.threshold?.value);
+ }
return (
@@ -143,6 +152,8 @@ const mapStateToProps = (state, props) => ( // eslint-disable-line
isEditSt: state.threshold.list[state.curve.curveIdx].isEdit,
thresValSt: parseFloat(state.threshold.list[state.curve.curveIdx].value) || 0,
curveSt: state.curve,
+ hplcMsSt: state.hplcMs,
+ layoutSt: state.layout,
}
);
@@ -165,6 +176,12 @@ Threshold.propTypes = {
updateThresholdValueAct: PropTypes.func.isRequired,
resetThresholdValueAct: PropTypes.func.isRequired,
toggleThresholdIsEditAct: PropTypes.func.isRequired,
+ hplcMsSt: PropTypes.object.isRequired,
+ layoutSt: PropTypes.string,
+};
+
+Threshold.defaultProps = {
+ layoutSt: undefined,
};
export default connect(
diff --git a/src/components/cmd_bar/r04_submit.js b/src/components/cmd_bar/r04_submit.js
index f7acdf37..207b9994 100644
--- a/src/components/cmd_bar/r04_submit.js
+++ b/src/components/cmd_bar/r04_submit.js
@@ -15,10 +15,12 @@ import {
toggleIsAscend, toggleIsIntensity,
updateOperation, updateDecimal,
} from '../../actions/submit';
+import { setLcmsIntegrationsExport } from '../../actions/hplc_ms';
import BtnSubmit from './r05_submit_btn';
import BtnPredict from './r06_predict_btn';
import { commonStyle } from './common';
import Format from '../../helpers/format';
+import { LIST_LAYOUT } from '../../constants/list_layout';
const styles = () => (
Object.assign(
@@ -32,6 +34,10 @@ const styles = () => (
fieldDecimal: {
width: 80,
},
+ fieldLcmsIntegrationsExport: {
+ width: 148,
+ minWidth: 148,
+ },
fieldOpertaion: {
width: 120,
},
@@ -160,6 +166,43 @@ const decimalSelect = (
);
};
+const lcmsIntegrationsExportSelect = (
+ classes, layoutSt, value, onChange,
+) => {
+ if (layoutSt !== LIST_LAYOUT.LC_MS) return null;
+ const v = ['percent', 'area', 'both'].includes(value) ? value : 'percent';
+ return (
+
+
+ Integrations text
+
+
+
+ );
+};
+
const operationSelect = (
classes, operations, operation, onChangeSelect,
) => {
@@ -169,7 +212,10 @@ const operationSelect = (
));
- const selectedValue = operation.name || operations[0].name;
+ const operationNames = operations.map((o) => o.name);
+ const selectedValue = operationNames.includes(operation?.name)
+ ? operation.name
+ : operations[0].name;
return (
{
const Submit = ({
operations, classes, feature, forecast, editorOnly, hideSwitch, disabled,
isAscendSt, isIntensitySt, operationSt, decimalSt, isEmWaveSt,
+ layoutSt, lcmsIntegrationsExportSt,
toggleIsAscendAct, toggleIsIntensityAct,
updateOperationAct, updateDecimalAct,
+ setLcmsIntegrationsExportAct,
}) => {
const onChangeSelect = (e) => (
selectOperation(e.target.value, operations, updateOperationAct)
);
+ const onLcmsIntegrationsExport = (e) => (
+ setLcmsIntegrationsExportAct(e.target.value)
+ );
if (!operations || operations.length === 0) return null;
@@ -239,6 +290,14 @@ const Submit = ({
classes, hideSwitch, decimalSt, updateDecimalAct,
)
}
+ {
+ lcmsIntegrationsExportSelect(
+ classes,
+ layoutSt,
+ lcmsIntegrationsExportSt,
+ onLcmsIntegrationsExport,
+ )
+ }
{
editorOnly
? null
@@ -267,11 +326,13 @@ const Submit = ({
const mapStateToProps = (state, props) => ( // eslint-disable-line
{
+ layoutSt: state.layout,
isEmWaveSt: Format.isEmWaveLayout(state.layout),
isAscendSt: state.submit.isAscend,
isIntensitySt: state.submit.isIntensity,
decimalSt: state.submit.decimal,
operationSt: state.submit.operation,
+ lcmsIntegrationsExportSt: state.hplcMs?.lcmsIntegrationsExport || 'percent',
}
);
@@ -281,6 +342,7 @@ const mapDispatchToProps = (dispatch) => (
toggleIsIntensityAct: toggleIsIntensity,
updateOperationAct: updateOperation,
updateDecimalAct: updateDecimal,
+ setLcmsIntegrationsExportAct: setLcmsIntegrationsExport,
}, dispatch)
);
@@ -301,6 +363,9 @@ Submit.propTypes = {
toggleIsIntensityAct: PropTypes.func.isRequired,
updateOperationAct: PropTypes.func.isRequired,
updateDecimalAct: PropTypes.func.isRequired,
+ layoutSt: PropTypes.string.isRequired,
+ lcmsIntegrationsExportSt: PropTypes.string.isRequired,
+ setLcmsIntegrationsExportAct: PropTypes.func.isRequired,
};
export default compose(
diff --git a/src/components/cmd_bar/r05_submit_btn.js b/src/components/cmd_bar/r05_submit_btn.js
index 04f562cc..a23efc73 100644
--- a/src/components/cmd_bar/r05_submit_btn.js
+++ b/src/components/cmd_bar/r05_submit_btn.js
@@ -5,7 +5,7 @@ import React from 'react';
import PropTypes from 'prop-types';
import { connect } from 'react-redux';
import classNames from 'classnames';
-import { bindActionCreators, compose } from 'redux';
+import { compose } from 'redux';
import Tooltip from '@mui/material/Tooltip';
import PlayCircleOutlineIcon from '@mui/icons-material/PlayCircleOutline';
@@ -15,7 +15,12 @@ import {
Convert2Scan, Convert2Thres,
} from '../../helpers/chem';
import { MuButton, commonStyle } from './common';
-import { extractPeaksEdit } from '../../helpers/extractPeaksEdit';
+import {
+ extractPeaksEdit,
+ formatLcmsPeaksForBackend,
+ formatLcmsIntegralsForBackend,
+ getLcmsMzPageData,
+} from '../../helpers/extractPeaksEdit';
import Format from '../../helpers/format';
const styles = () => (
@@ -29,7 +34,10 @@ const getAxesSelection = (axesUnitsSt, curveIdx) => {
const axes = axesUnitsSt?.axes;
if (!Array.isArray(axes) || axes.length === 0) return { xUnit: '', yUnit: '' };
const idx = Number.isFinite(curveIdx) ? curveIdx : 0;
- return axes[idx] || axes[0] || { xUnit: '', yUnit: '' };
+ return axes[idx] || axes[0] || {
+ xUnit: '',
+ yUnit: '',
+ };
};
const resolveAxisLabels = (xLabel, yLabel, axesUnitsSt, curveIdx) => {
@@ -75,6 +83,22 @@ const defaultThreshold = {
lower: false,
};
+const LCMS_INTEGRATIONS_EXPORT_MODES = ['percent', 'area', 'both'];
+const isLcmsIntegrationsExportMode = (v) => LCMS_INTEGRATIONS_EXPORT_MODES.includes(v);
+
+const resolveLcmsIntegrationsExportForSubmit = (analysis, hplcMsSt) => {
+ if (isLcmsIntegrationsExportMode(analysis?.lcmsIntegrationsExport)) {
+ return analysis.lcmsIntegrationsExport;
+ }
+ if (analysis?.lcmsIncludeIntegrationArea === true) {
+ return 'both';
+ }
+ if (isLcmsIntegrationsExportMode(hplcMsSt?.lcmsIntegrationsExport)) {
+ return hplcMsSt.lcmsIntegrationsExport;
+ }
+ return 'percent';
+};
+
const pickFromList = (list, index, fallback = null) => (
Array.isArray(list) && list[index] !== undefined ? list[index] : fallback
);
@@ -174,19 +198,41 @@ const onClickCb = (
layoutSt, shiftSt, analysis, decimalSt,
integrationSt, multiplicitySt, waveLengthSt,
cyclicvoltaSt, curveSt, axesUnitsSt, detectorSt, dscMetaData,
- curveList, editPeakSt, thresList, scanSt, feature,
+ curveList, editPeakSt, thresList, scanSt, feature, hplcMsSt,
) => (
() => {
const defaultCurves = feature ? [{ feature }] : [];
- const curves = Array.isArray(curveList) && curveList.length > 0 ? curveList : defaultCurves;
+ let curves = Array.isArray(curveList) && curveList.length > 0 ? curveList : defaultCurves;
+ if (layoutSt === 'LC/MS') {
+ curves = curves.filter((c) => c.lcmsKind === 'uvvis');
+ if (curves.length === 0) curves = defaultCurves;
+ }
const fallbackIdx = Number.isFinite(curveSt?.curveIdx) ? curveSt.curveIdx : 0;
const indicesToSend = curves.length > 0
? curves.map((_, index) => index)
: [fallbackIdx];
+ let lcmsGlobalFields = null;
+ if (layoutSt === 'LC/MS') {
+ const lcmsIntegrationsExport = resolveLcmsIntegrationsExportForSubmit(
+ analysis,
+ hplcMsSt,
+ );
+ lcmsGlobalFields = {
+ lcms_peaks: formatLcmsPeaksForBackend(hplcMsSt),
+ lcms_integrals: formatLcmsIntegralsForBackend(hplcMsSt),
+ lcms_integrations_export: lcmsIntegrationsExport,
+ lcms_peaks_text: Format.formatedLCMS(hplcMsSt, isAscend, decimalSt, {
+ lcmsIntegrationsExport,
+ }),
+ lcms_uvvis_wavelength: hplcMsSt?.uvvis?.selectedWaveLength ?? null,
+ lcms_mz_page: hplcMsSt?.tic?.currentPageValue ?? null,
+ lcms_mz_page_data: getLcmsMzPageData(hplcMsSt),
+ };
+ }
const spectraList = indicesToSend.map((curveIdx) => {
const curve = curves[curveIdx] || {};
const curveFeature = curve.feature || feature;
- return buildSpectrumPayload({
+ const spectrumPayload = buildSpectrumPayload({
feature: curveFeature,
curveIdx,
editPeakSt,
@@ -206,10 +252,17 @@ const onClickCb = (
analysis,
decimalSt,
});
+ if (lcmsGlobalFields && curve.lcmsKind === 'uvvis') {
+ return { ...spectrumPayload, ...lcmsGlobalFields };
+ }
+ return spectrumPayload;
});
const payload = {
spectra_list: spectraList,
};
+ if (lcmsGlobalFields) {
+ Object.assign(payload, lcmsGlobalFields);
+ }
if (Number.isFinite(curveSt?.curveIdx)) {
payload.curveSt = { curveIdx: curveSt.curveIdx };
}
@@ -223,6 +276,7 @@ const BtnSubmit = ({
decimalSt, integrationSt, multiplicitySt,
waveLengthSt, cyclicvoltaSt, curveSt, curveList, axesUnitsSt, detectorSt,
metaSt,
+ hplcMsSt,
}) => {
// const disBtn = peaksEdit.length === 0 || statusSt.btnSubmit || disabled;
const { dscMetaData } = metaSt;
@@ -264,7 +318,7 @@ const BtnSubmit = ({
layoutSt, shiftSt, forecastSt.predictions, decimalSt,
integrationSt, multiplicitySt, waveLengthSt,
cyclicvoltaPayload, curveSt, axesUnitsSt, detectorSt, dscMetaData,
- curveList, editPeakSt, thresList, scanSt, feature,
+ curveList, editPeakSt, thresList, scanSt, feature, hplcMsSt,
)}
>
@@ -291,14 +345,10 @@ const mapStateToProps = (state, props) => ( // eslint-disable-line
axesUnitsSt: state.axesUnits,
detectorSt: state.detector,
metaSt: state.meta,
+ hplcMsSt: state.hplcMs,
}
);
-const mapDispatchToProps = (dispatch) => (
- bindActionCreators({
- }, dispatch)
-);
-
BtnSubmit.propTypes = {
classes: PropTypes.object.isRequired,
feature: PropTypes.object.isRequired,
@@ -326,9 +376,14 @@ BtnSubmit.propTypes = {
axesUnitsSt: PropTypes.object.isRequired,
detectorSt: PropTypes.object.isRequired,
metaSt: PropTypes.object.isRequired,
+ hplcMsSt: PropTypes.object,
+};
+
+BtnSubmit.defaultProps = {
+ hplcMsSt: {},
};
export default compose(
- connect(mapStateToProps, mapDispatchToProps),
+ connect(mapStateToProps, null),
withStyles(styles),
)(BtnSubmit);
diff --git a/src/components/cmd_bar/r06_predict_btn.js b/src/components/cmd_bar/r06_predict_btn.js
index 18d4e3a1..10224bb6 100644
--- a/src/components/cmd_bar/r06_predict_btn.js
+++ b/src/components/cmd_bar/r06_predict_btn.js
@@ -95,7 +95,7 @@ const onClickReady = (
};
};
-const onClicUnknown = (
+const onClickUnknown = (
feature, forecast, peaksEdit, layoutSt, scan, shiftSt, thres,
analysis, integrationSt, multiplicitySt, curveSt,
) => {
@@ -208,7 +208,7 @@ const BtnPredict = ({
const oriPeaksEdit = extractPeaksEdit(feature, editPeakSt, thresSt, shiftSt, layoutSt);
const peaksEdit = Format.rmShiftFromPeaks(oriPeaksEdit, shiftSt);
- const scan = Convert2Scan(feature, scanSt);
+ const scan = Format.isMsLayout(layoutSt) ? Convert2Scan(feature, scanSt) : 0;
const thres = Convert2Thres(feature, thresSt);
const simuCount = simulationSt.nmrSimPeaks.length;
const uniqCount = [...new Set(simulationSt.nmrSimPeaks)].length;
@@ -224,7 +224,7 @@ const BtnPredict = ({
}
if (is13Cor1H && simuCount === 0) {
- const onClickUnknownCb = onClicUnknown(
+ const onClickUnknownCb = onClickUnknown(
feature, forecast, peaksEdit, layoutSt, scan, shiftSt, thres,
forecast.predictions, integrationSt, multiplicitySt, curveSt,
);
@@ -277,7 +277,7 @@ BtnPredict.propTypes = {
feature: PropTypes.object.isRequired,
forecast: PropTypes.object.isRequired,
layoutSt: PropTypes.string.isRequired,
- simulationSt: PropTypes.array.isRequired,
+ simulationSt: PropTypes.object.isRequired,
editPeakSt: PropTypes.object.isRequired,
scanSt: PropTypes.object.isRequired,
shiftSt: PropTypes.object.isRequired,
diff --git a/src/components/cmd_bar/r07_wavelength_btn.js b/src/components/cmd_bar/r07_wavelength_btn.js
index ce70e30c..ebdabc32 100644
--- a/src/components/cmd_bar/r07_wavelength_btn.js
+++ b/src/components/cmd_bar/r07_wavelength_btn.js
@@ -10,7 +10,7 @@ import {
FormControl, InputLabel, Select, MenuItem,
} from '@mui/material';
import withStyles from '@mui/styles/withStyles';
-import { updateWaveLength } from '../../actions/wavelength';
+import { updateWaveLength as updateWavelength } from '../../actions/wavelength';
import Format from '../../helpers/format';
import { commonStyle } from './common';
import { LIST_WAVE_LENGTH } from '../../constants/list_wavelength';
@@ -29,14 +29,14 @@ const styles = () => (
)
);
-const wavelengthSelect = (classes, waveLengthSt, layoutSt, updateWaveLengthAct) => {
+const wavelengthSelect = (classes, waveLengthSt, layoutSt, updateWavelengthAct) => {
if (!Format.isXRDLayout(layoutSt)) {
return (
);
}
- const onChange = (e) => updateWaveLengthAct(e.target.value);
+ const onChange = (e) => updateWavelengthAct(e.target.value);
return (
- Wavelength
+ Wavelength (nm)
}>
+
+
+
+
+
+ );
+};
+
+const wavelengthSelect = (classes, hplcMsSt, updateWavelengthAct) => (
+ renderWavelengthSelect(classes, hplcMsSt, updateWavelengthAct)
+);
+
+const countAvailableTicPolarities = (hplcMsSt) => {
+ const a = hplcMsSt?.tic?.available;
+ if (!a || typeof a !== 'object') return 0;
+ return ['positive', 'negative', 'neutral'].filter((k) => a[k]).length;
+};
+
+const ticSelect = (classes, hplcMsSt, handleTicChanged) => {
+ const { tic = {} } = hplcMsSt || {};
+ const { polarity, available } = tic;
+ const listTIC = [
+ { name: 'PLUS', value: 'positive', enabled: available?.positive },
+ { name: 'MINUS', value: 'negative', enabled: available?.negative },
+ { name: 'NEUTRAL', value: 'neutral', enabled: available?.neutral },
+ ];
+ const filtered = listTIC.filter((d) => d.enabled);
+ if (filtered.length <= 1) {
+ return null;
+ }
+ const listOptions = filtered;
+ const options = listOptions.map((d) => (
+
+ ));
+
+ const onTicChange = (event) => {
+ handleTicChanged(event);
+ };
+ const optionValues = listOptions.map((d) => d.value);
+ const resolvedPolarity = optionValues.includes(polarity) ? polarity : optionValues[0];
+
+ return (
+
+
+ TIC
+
+
+
+ );
+};
+class ViewerLineRect extends React.Component {
+ constructor(props) {
+ super(props);
+
+ const {
+ clickUiTargetAct,
+ selectUiSweepAct,
+ scrollUiWheelAct,
+ ticEntities,
+ uvvisEntities,
+ uiSt,
+ } = props;
+
+ this.rootKlassLine = `.${LIST_ROOT_SVG_GRAPH.LINE}`;
+ this.lineFocus = new LineFocus({
+ W,
+ H,
+ uvvisEntities,
+ clickUiTargetAct,
+ selectUiSweepAct,
+ scrollUiWheelAct,
+ graphIndex: 0,
+ uiSt,
+ });
+
+ this.rootKlassMulti = `.${LIST_ROOT_SVG_GRAPH.MULTI}`;
+ this.multiFocus = new MultiFocus({
+ W,
+ H,
+ ticEntities,
+ clickUiTargetAct,
+ selectUiSweepAct,
+ scrollUiWheelAct,
+ graphIndex: 1,
+ uiSt,
+ });
+
+ this.rootKlassRect = `.${LIST_ROOT_SVG_GRAPH.RECT}`;
+ this.rectFocus = new RectFocus({
+ W, H, clickUiTargetAct, selectUiSweepAct, scrollUiWheelAct, graphIndex: 2, uiSt,
+ });
+
+ this.normChange = this.normChange.bind(this);
+ this.extractSubView = this.extractSubView.bind(this);
+ this.notifyHostOnSubViewerChange = this.notifyHostOnSubViewerChange.bind(this);
+ this.extractUvvisView = this.extractUvvisView.bind(this);
+ this.handleUvvisUndo = this.handleUvvisUndo.bind(this);
+ this.handleUvvisRedo = this.handleUvvisRedo.bind(this);
+ }
+
+ componentDidMount() {
+ const {
+ curveSt, feature, ticEntities, hplcMsSt,
+ tTrEndPts, layoutSt,
+ isUiAddIntgSt, isUiNoBrushSt,
+ integrationSt,
+ isHidden,
+ resetAllAct, uiSt,
+ editPeakSt,
+ } = this.props;
+ drawDestroy(this.rootKlassMulti);
+ drawDestroy(this.rootKlassLine);
+ drawDestroy(this.rootKlassRect);
+ resetAllAct(feature);
+
+ const { zoom } = uiSt;
+ const { sweepExtent } = zoom;
+
+ const uvvisViewFeature = this.extractUvvisView();
+ let uvvisSeed = [];
+ if (uvvisViewFeature?.data?.[0]) {
+ const currentData = uvvisViewFeature.data[0];
+ const { x, y } = currentData;
+ uvvisSeed = toSeed(x, y);
+ }
+ drawMain(this.rootKlassLine, W, H, LIST_BRUSH_SVG_GRAPH.LINE);
+ this.lineFocus.create({
+ filterSeed: uvvisSeed,
+ filterPeak: [],
+ tTrEndPts,
+ layoutSt,
+ isUiNoBrushSt: true,
+ sweepExtentSt: sweepExtent[0],
+ integrationSt,
+ isUiAddIntgSt,
+ editPeakSt,
+ hplcMsSt,
+ });
+ drawLabel(this.rootKlassLine, null, 'Minutes', 'Intensity');
+ drawDisplay(this.rootKlassLine, false);
+
+ drawMain(this.rootKlassMulti, W, H, LIST_BRUSH_SVG_GRAPH.MULTI);
+ this.multiFocus.create({
+ ticEntities,
+ curveSt,
+ hplcMsSt,
+ tTrEndPts,
+ layoutSt,
+ sweepExtentSt: sweepExtent[1],
+ isUiAddIntgSt,
+ isUiNoBrushSt,
+ });
+ drawLabel(this.rootKlassMulti, null, 'Minutes', 'Intensity');
+ drawDisplay(this.rootKlassMulti, isHidden);
+
+ drawMain(this.rootKlassRect, W, H, LIST_BRUSH_SVG_GRAPH.RECT);
+ this.rectFocus.create({
+ filterSeed: [],
+ filterPeak: [],
+ tTrEndPts,
+ layoutSt,
+ isUiNoBrushSt: true,
+ sweepExtentSt: sweepExtent[2],
+ });
+ drawLabel(this.rootKlassRect, null, 'm/z', 'Intensity');
+ drawDisplay(this.rootKlassRect, false);
+ }
+
+ componentDidUpdate(prevProps) {
+ const {
+ ticEntities, curveSt,
+ tTrEndPts, layoutSt,
+ isUiAddIntgSt, isUiNoBrushSt,
+ isHidden, uiSt, hplcMsSt, integrationSt,
+ editPeakSt,
+ } = this.props;
+ this.normChange(prevProps);
+ const { zoom } = uiSt;
+ const { sweepExtent } = zoom || {};
+ if (!Array.isArray(sweepExtent)) return;
+
+ const uvvisViewFeature = this.extractUvvisView();
+ if (uvvisViewFeature) {
+ const hasLineSvg = !!document.querySelector(
+ `${this.rootKlassLine} .${LIST_BRUSH_SVG_GRAPH.LINE}`,
+ );
+ if (!hasLineSvg) {
+ drawMain(this.rootKlassLine, W, H, LIST_BRUSH_SVG_GRAPH.LINE);
+ }
+ const { data } = uvvisViewFeature;
+ const currentData = data[0];
+ const { x, y } = currentData;
+ const uvvisSeed = toSeed(x, y);
+ if (this.lineFocus) {
+ this.lineFocus.update({
+ filterSeed: uvvisSeed,
+ filterPeak: [],
+ tTrEndPts,
+ isUiNoBrushSt: true,
+ isUiAddIntgSt,
+ sweepExtentSt: sweepExtent[0],
+ uiSt,
+ layoutSt,
+ integrationSt,
+ hplcMsSt,
+ editPeakSt,
+ });
+ }
+ drawLabel(this.rootKlassLine, null, 'Minutes', 'Intensity');
+ drawDisplay(this.rootKlassLine, false);
+ }
+
+ if (this.multiFocus) {
+ const hasMultiSvg = !!document.querySelector(
+ `${this.rootKlassMulti} .${LIST_BRUSH_SVG_GRAPH.MULTI}`,
+ );
+ if (!hasMultiSvg) {
+ drawMain(this.rootKlassMulti, W, H, LIST_BRUSH_SVG_GRAPH.MULTI);
+ }
+ this.multiFocus.update({
+ curveSt,
+ ticEntities,
+ hplcMsSt,
+ tTrEndPts,
+ layoutSt,
+ sweepExtentSt: sweepExtent[1],
+ isUiAddIntgSt,
+ isUiNoBrushSt,
+ uiSt,
+ editPeakSt,
+ });
+ }
+ const { polarity } = hplcMsSt.tic;
+ const ticPolarityCount = countAvailableTicPolarities(hplcMsSt);
+ let ticLabel = null;
+ if (ticPolarityCount > 1) {
+ ticLabel = 'NEUTRAL';
+ if (polarity === 'negative') {
+ ticLabel = 'MINUS';
+ } else if (polarity === 'positive') {
+ ticLabel = 'PLUS';
+ }
+ }
+ drawLabel(this.rootKlassMulti, ticLabel, 'Minutes', 'Intensity');
+ drawDisplay(this.rootKlassMulti, isHidden);
+
+ this.notifyHostOnSubViewerChange(prevProps);
+ const subViewFeature = this.extractSubView();
+ if (subViewFeature) {
+ const hasRectSvg = !!document.querySelector(
+ `${this.rootKlassRect} .${LIST_BRUSH_SVG_GRAPH.RECT}`,
+ );
+ if (!hasRectSvg) {
+ drawMain(this.rootKlassRect, W, H, LIST_BRUSH_SVG_GRAPH.RECT);
+ }
+ const { threshold } = hplcMsSt;
+ const curTrEndPts = convertThresEndPts(subViewFeature, threshold.value);
+ const { data } = subViewFeature;
+ const pageValue = parsePageValue(subViewFeature);
+ const labelValue = Number.isFinite(pageValue)
+ ? pageValue
+ : (subViewFeature?.pageValue ?? subViewFeature?.page ?? null);
+ const currentData = data[0];
+ const { x, y } = currentData;
+ const subSeed = toSeed(x, y);
+ if (this.rectFocus) {
+ this.rectFocus.update({
+ filterSeed: subSeed,
+ filterPeak: [],
+ tTrEndPts: curTrEndPts,
+ layoutSt,
+ isUiNoBrushSt: true,
+ sweepExtentSt: sweepExtent[2],
+ uiSt,
+ });
+ }
+ drawLabel(
+ this.rootKlassRect,
+ labelValue != null ? `${labelValue} min` : null,
+ 'm/z',
+ 'Intensity',
+ );
+ drawDisplay(this.rootKlassRect, false);
+ }
+ }
+
+ componentWillUnmount() {
+ drawDestroy(this.rootKlassLine);
+ drawDestroy(this.rootKlassMulti);
+ drawDestroy(this.rootKlassRect);
+ }
+
+ handleUvvisUndo() {
+ const { uvvisUndoAct } = this.props;
+ uvvisUndoAct();
+ }
+
+ handleUvvisRedo() {
+ const { uvvisRedoAct } = this.props;
+ uvvisRedoAct();
+ }
+
+ normChange(prevProps) {
+ const { feature } = this.props;
+ const oldFeature = prevProps.feature;
+ if (oldFeature !== feature) {
+ // resetAllAct(feature);
+ }
+ }
+
+ extractUvvisView() {
+ const { uvvisEntities, hplcMsSt } = this.props;
+ if (!uvvisEntities || !uvvisEntities[0]) {
+ return null;
+ }
+ const { features } = extractParams(uvvisEntities[0], 0, 1);
+ let featuresArr = [];
+ if (Array.isArray(features)) {
+ featuresArr = features;
+ } else if (features && typeof features === 'object') {
+ featuresArr = Object.values(features);
+ }
+ if (featuresArr.length === 0) {
+ return null;
+ }
+ const { uvvis } = hplcMsSt;
+ const { wavelengthIdx } = uvvis;
+ if (wavelengthIdx < 0 || wavelengthIdx >= featuresArr.length) {
+ return null;
+ }
+ return featuresArr[wavelengthIdx];
+ }
+
+ extractSubView() {
+ const { uiSt, mzEntities, hplcMsSt } = this.props;
+ const { polarity } = hplcMsSt.tic;
+ const pickEntity = mzEntities?.find((ent) => (
+ getLcMsInfo(ent).polarity === polarity
+ )) || mzEntities?.[0];
+ if (!pickEntity || !pickEntity.layout) return null;
+
+ const { features } = extractParams(pickEntity, 0, 1);
+ let featuresArr = [];
+ if (Array.isArray(features)) featuresArr = features;
+ else if (features && typeof features === 'object') featuresArr = Object.values(features);
+ if (featuresArr.length === 0) return null;
+
+ const { subViewerAt } = uiSt;
+ const pageValues = featuresArr
+ .map((fe) => parsePageValue(fe))
+ .filter((val) => Number.isFinite(val));
+ if (pageValues.length === 0) return featuresArr[0];
+
+ let requestedPageValue;
+ if (subViewerAt != null && Number.isFinite(subViewerAt.x)) {
+ requestedPageValue = subViewerAt.x;
+ } else if (Number.isFinite(hplcMsSt.tic.currentPageValue)) {
+ requestedPageValue = hplcMsSt.tic.currentPageValue;
+ } else {
+ requestedPageValue = pageValues[Math.floor(pageValues.length / 2)];
+ }
+ const closestPage = findClosest(pageValues, requestedPageValue);
+ const selectFeature = featuresArr.find((fe) => {
+ const value = parsePageValue(fe);
+ return Number.isFinite(value) && Math.abs(value - closestPage) < 1e-9;
+ });
+ return selectFeature || featuresArr[0];
+ }
+
+ notifyHostOnSubViewerChange(prevProps) {
+ const {
+ uiSt, hplcMsSt, mzEntities, onLcmsPageRequest, updateCurrentPageValueAct,
+ } = this.props;
+ const subViewerAt = uiSt?.subViewerAt;
+ if (!subViewerAt || !Number.isFinite(subViewerAt.x)) return;
+
+ const prevSubViewerAt = prevProps?.uiSt?.subViewerAt;
+ const sameClickAsBefore = prevSubViewerAt
+ && Number.isFinite(prevSubViewerAt.x)
+ && Math.abs(subViewerAt.x - prevSubViewerAt.x) < 1e-9
+ && Math.abs((subViewerAt.y ?? 0) - (prevSubViewerAt.y ?? 0)) < 1e-9;
+ if (sameClickAsBefore) return;
+
+ const { polarity } = hplcMsSt.tic;
+ const pickEntity = mzEntities?.find((ent) => (
+ getLcMsInfo(ent).polarity === polarity
+ )) || mzEntities?.[0];
+ if (!pickEntity || !pickEntity.layout) return;
+
+ const { features } = extractParams(pickEntity, 0, 1);
+ let featuresArr = [];
+ if (Array.isArray(features)) featuresArr = features;
+ else if (features && typeof features === 'object') featuresArr = Object.values(features);
+
+ const pageValues = featuresArr
+ .map((fe) => parsePageValue(fe))
+ .filter((val) => Number.isFinite(val));
+
+ const requestedRt = subViewerAt.x;
+ const matchesLoadedScan = pageValues.some((pv) => Math.abs(pv - requestedRt) < 1e-5);
+ const needsRemoteFetch = !matchesLoadedScan;
+
+ const exactFeature = featuresArr.find((fe) => {
+ const value = parsePageValue(fe);
+ return Number.isFinite(value) && Math.abs(value - requestedRt) < 1e-9;
+ });
+ const requestRetentionTime = exactFeature?.pageSymbol
+ ?? exactFeature?.page
+ ?? exactFeature?.pageValue
+ ?? requestedRt;
+
+ const persistedRt = needsRemoteFetch
+ ? requestedRt
+ : findClosest(pageValues, requestedRt);
+
+ const prevPersistedRt = hplcMsSt.tic.currentPageValue;
+ if (!Number.isFinite(prevPersistedRt) || Math.abs(persistedRt - prevPersistedRt) > 1e-5) {
+ updateCurrentPageValueAct(persistedRt);
+ }
+
+ if (needsRemoteFetch && typeof onLcmsPageRequest === 'function') {
+ onLcmsPageRequest({
+ retentionTime: requestRetentionTime,
+ polarity,
+ trigger: 'user_click',
+ });
+ }
+ }
+
+ render() {
+ const {
+ classes, hplcMsSt, selectWavelengthAct, updateTicAct, selectCurveAct,
+ feature, zoomInAct, uiSt, ticEntities, mzEntities, omitUvvisToolbarRow,
+ onLcmsPageRequest,
+ } = this.props;
+ const resolvedFeature = feature || {};
+ const hasEdit = !!resolvedFeature?.data?.[0]?.x?.length;
+ const isMsLoading = isLcmsMsPageLoading(mzEntities, hplcMsSt);
+ const handleTicChanged = (event) => {
+ const selectedPolarity = event.target.value;
+ updateTicAct({ polarity: selectedPolarity });
+ const targetEntity = ticEntities?.find((ent) => (
+ getLcMsInfo(ent).polarity === selectedPolarity
+ ));
+ if (targetEntity?.curveIdx !== undefined) {
+ selectCurveAct(targetEntity.curveIdx);
+ }
+ const rt = hplcMsSt?.tic?.currentPageValue;
+ // Always notify the host on polarity change so it can fetch the mz page for the
+ // other trace. If RT is not set yet, pass undefined — ELN resolves initial RT.
+ if (typeof onLcmsPageRequest === 'function') {
+ onLcmsPageRequest({
+ retentionTime: Number.isFinite(rt) ? rt : undefined,
+ polarity: selectedPolarity,
+ trigger: 'tic_polarity',
+ });
+ }
+ };
+ const handleWavelengthChange = (event) => {
+ selectWavelengthAct(event);
+ };
+ return (
+
+ {
+ omitUvvisToolbarRow ? null : (
+
+
+ {
+ zoomView(classes, 0, uiSt, zoomInAct)
+ }
+ {
+ wavelengthSelect(classes, hplcMsSt, handleWavelengthChange)
+ }
+
+
+ {
+ (() => {
+ const hist = hplcMsSt?.uvvisEditHistory || { past: [], future: [] };
+ const canUndo = hist.past && hist.past.length > 0;
+ const canRedo = hist.future && hist.future.length > 0;
+ return (
+
+ Undo}>
+
+
+
+
+
Redo}>
+
+
+
+
+
+ );
+ })()
+ }
+
+
+
+ )
+ }
+
+
+
+ {
+ zoomView(classes, 1, uiSt, zoomInAct)
+ }
+ {
+ ticSelect(classes, hplcMsSt, handleTicChanged)
+ }
+
+
+
+
+
+
+
+
+
+ {
+ zoomView(classes, 2, uiSt, zoomInAct)
+ }
+
+
+
+
+
+
+
+ {
+ isMsLoading ? (
+
+ ) : null
+ }
+
+
+ );
+ }
+}
+
+const mapStateToProps = (state, props) => (
+ {
+ curveSt: state.curve,
+ tTrEndPts: ToThresEndPts(state, props),
+ isUiAddIntgSt: state.ui.sweepType === LIST_UI_SWEEP_TYPE.INTEGRATION_ADD,
+ isUiNoBrushSt: LIST_NON_BRUSH_TYPES.indexOf(state.ui.sweepType) < 0,
+ uiSt: state.ui,
+ layoutSt: state.layout,
+ hplcMsSt: state.hplcMs,
+ editPeakSt: state.editPeak.present,
+ integrationSt: state.integration.present,
+ sweepExtentSt: state.ui.sweepExtent,
+ }
+);
+
+const mapDispatchToProps = (dispatch) => (
+ bindActionCreators({
+ resetAllAct: resetAll,
+ clickUiTargetAct: clickUiTarget,
+ selectUiSweepAct: selectUiSweep,
+ scrollUiWheelAct: scrollUiWheel,
+ selectWavelengthAct: selectWavelength,
+ updateTicAct: changeTic,
+ selectCurveAct: selectCurve,
+ zoomInAct: setUiSweepType,
+ updateCurrentPageValueAct: updateCurrentPageValue,
+ uvvisUndoAct: uvvisUndo,
+ uvvisRedoAct: uvvisRedo,
+ }, dispatch)
+);
+
+ViewerLineRect.propTypes = {
+ classes: PropTypes.object.isRequired,
+ uiSt: PropTypes.object.isRequired,
+ curveSt: PropTypes.object.isRequired,
+ ticEntities: PropTypes.array.isRequired,
+ uvvisEntities: PropTypes.array.isRequired,
+ mzEntities: PropTypes.array.isRequired,
+ layoutSt: PropTypes.string.isRequired,
+ integrationSt: PropTypes.object.isRequired,
+ feature: PropTypes.object,
+ tTrEndPts: PropTypes.array.isRequired,
+ isUiAddIntgSt: PropTypes.bool.isRequired,
+ isUiNoBrushSt: PropTypes.bool.isRequired,
+ resetAllAct: PropTypes.func.isRequired,
+ clickUiTargetAct: PropTypes.func.isRequired,
+ selectUiSweepAct: PropTypes.func.isRequired,
+ scrollUiWheelAct: PropTypes.func.isRequired,
+ isHidden: PropTypes.bool,
+ hplcMsSt: PropTypes.object.isRequired,
+ selectWavelengthAct: PropTypes.func.isRequired,
+ updateTicAct: PropTypes.func.isRequired,
+ selectCurveAct: PropTypes.func.isRequired,
+ zoomInAct: PropTypes.func.isRequired,
+ editPeakSt: PropTypes.object.isRequired,
+ updateCurrentPageValueAct: PropTypes.func.isRequired,
+ uvvisUndoAct: PropTypes.func.isRequired,
+ uvvisRedoAct: PropTypes.func.isRequired,
+ omitUvvisToolbarRow: PropTypes.bool,
+ onLcmsPageRequest: PropTypes.func,
+};
+
+ViewerLineRect.defaultProps = {
+ feature: {},
+ isHidden: false,
+ omitUvvisToolbarRow: false,
+ onLcmsPageRequest: null,
+};
+
+// export default connect(mapStateToProps, mapDispatchToProps)(ViewerLineRect);
+export default compose(
+ connect(mapStateToProps, mapDispatchToProps),
+ withStyles(styles),
+)(ViewerLineRect);
diff --git a/src/components/d3_line_rect/line_focus.js b/src/components/d3_line_rect/line_focus.js
new file mode 100644
index 00000000..765fdfd4
--- /dev/null
+++ b/src/components/d3_line_rect/line_focus.js
@@ -0,0 +1,641 @@
+/* eslint-disable prefer-object-spread, no-mixed-operators */
+import {
+ InitScale, InitAxisCall, InitTip,
+} from '../../helpers/init';
+import {
+ MountPath, MountGrid, MountAxis, MountAxisLabelX, MountAxisLabelY,
+ MountClip, MountMainFrame, MountTags,
+} from '../../helpers/mount';
+import MountBrush from '../../helpers/brush';
+import { TfRescale, MountCompass } from '../../helpers/compass';
+import { LIST_LAYOUT } from '../../constants/list_layout';
+import { LIST_ROOT_SVG_GRAPH } from '../../constants/list_graph';
+import { calcSlope } from '../../helpers/calc';
+import { itgIdTag } from '../../helpers/focus';
+import Cfg from '../../helpers/cfg';
+import Format from '../../helpers/format';
+import { calcArea } from '../../helpers/integration';
+import { LIST_UI_SWEEP_TYPE } from '../../constants/list_ui';
+
+const d3 = require('d3');
+
+class LineFocus {
+ constructor(props) {
+ const {
+ W, H, clickUiTargetAct, selectUiSweepAct, scrollUiWheelAct, graphIndex, uiSt,
+ } = props;
+ this.graphIndex = graphIndex;
+ this.uiSt = uiSt;
+ this.rootKlass = `.${LIST_ROOT_SVG_GRAPH.LINE}`;
+ this.margin = {
+ t: 5,
+ b: 40,
+ l: 60,
+ r: 5,
+ };
+ this.w = W - this.margin.l - this.margin.r;
+ this.h = H - this.margin.t - this.margin.b;
+ this.clickUiTargetAct = clickUiTargetAct;
+ this.selectUiSweepAct = selectUiSweepAct;
+ this.scrollUiWheelAct = scrollUiWheelAct;
+ this.brush = d3.brush();
+ this.brushX = d3.brushX();
+
+ this.axis = null;
+ this.path = null;
+ this.grid = null;
+ this.tags = null;
+ this.data = [];
+ this.tTrEndPts = null;
+ this.root = null;
+ this.svg = null;
+ this.axisCall = InitAxisCall(5);
+ this.pathCall = null;
+ this.tip = null;
+ this.factor = 0.125;
+ this.currentExtent = null;
+ this.shouldUpdate = {};
+ this.layout = LIST_LAYOUT.H1;
+
+ this.getShouldUpdate = this.getShouldUpdate.bind(this);
+ this.resetShouldUpdate = this.resetShouldUpdate.bind(this);
+ this.setTip = this.setTip.bind(this);
+ this.setDataParams = this.setDataParams.bind(this);
+ this.create = this.create.bind(this);
+ this.update = this.update.bind(this);
+ this.setConfig = this.setConfig.bind(this);
+ this.drawLine = this.drawLine.bind(this);
+ this.drawGrid = this.drawGrid.bind(this);
+ this.onClickTarget = this.onClickTarget.bind(this);
+ this.drawAUC = this.drawAUC.bind(this);
+ this.drawInteg = this.drawInteg.bind(this);
+ this.isFirefox = typeof InstallTrigger !== 'undefined';
+ }
+
+ getShouldUpdate(hplcMsSt) {
+ const {
+ prevXt, prevYt, prevLySt, prevItSt,
+ prevTePt, prevData, prevDataSig, prevIntegrationSig, prevSpectrumKey,
+ } = this.shouldUpdate;
+ const { xt, yt } = TfRescale(this);
+ const sameXY = xt(1.1) === prevXt && prevYt === yt(1.1);
+ const sameLySt = prevLySt === this.layout;
+ const sameTePt = prevTePt === this.tTrEndPts.length;
+ const currentSpectrum = hplcMsSt?.uvvis?.currentSpectrum;
+ const sameItSt = prevItSt === currentSpectrum?.integrations?.length;
+ const sameData = prevData === this.data.length;
+ const firstPt = this.data[0];
+ const lastPt = this.data[this.data.length - 1];
+ const dataSig = `${this.data.length}-${firstPt?.y ?? ''}-${lastPt?.y ?? ''}`;
+ const sameDataSig = prevDataSig === dataSig;
+ const spectrumKey = currentSpectrum?.pageValue ?? hplcMsSt?.uvvis?.selectedWaveLength ?? '';
+ const sameSpectrumKey = prevSpectrumKey === spectrumKey;
+ const integrations = currentSpectrum?.integrations || [];
+ const firstIntegration = integrations[0];
+ const lastIntegration = integrations[integrations.length - 1];
+ const integrationSig = `${integrations.length}-${firstIntegration?.xL ?? ''}-${firstIntegration?.xU ?? ''}-${lastIntegration?.xL ?? ''}-${lastIntegration?.xU ?? ''}-${currentSpectrum?.refArea ?? ''}-${currentSpectrum?.refFactor ?? ''}`;
+ const sameIntegrationSig = prevIntegrationSig === integrationSig;
+ this.shouldUpdate = Object.assign(
+ {},
+ this.shouldUpdate,
+ {
+ sameXY, sameLySt, // eslint-disable-line
+ sameTePt, sameData, sameItSt, sameDataSig, sameIntegrationSig, sameSpectrumKey, // eslint-disable-line
+ dataSig, integrationSig, spectrumKey, // eslint-disable-line
+ },
+ );
+ }
+
+ resetShouldUpdate(hplcMsSt) {
+ const { xt, yt } = TfRescale(this);
+ const prevXt = xt(1.1);
+ const prevYt = yt(1.1);
+ const prevTePt = this.tTrEndPts.length;
+ const prevData = this.data.length;
+ const prevLySt = this.layout;
+ const currentSpectrum = hplcMsSt?.uvvis?.currentSpectrum;
+ const prevItSt = currentSpectrum?.integrations?.length;
+ const firstPt = this.data[0];
+ const lastPt = this.data[this.data.length - 1];
+ const prevDataSig = `${this.data.length}-${firstPt?.y ?? ''}-${lastPt?.y ?? ''}`;
+ const spectrumKey = currentSpectrum?.pageValue ?? hplcMsSt?.uvvis?.selectedWaveLength ?? '';
+ const integrations = currentSpectrum?.integrations || [];
+ const firstIntegration = integrations[0];
+ const lastIntegration = integrations[integrations.length - 1];
+ const prevIntegrationSig = `${integrations.length}-${firstIntegration?.xL ?? ''}-${firstIntegration?.xU ?? ''}-${lastIntegration?.xL ?? ''}-${lastIntegration?.xU ?? ''}-${currentSpectrum?.refArea ?? ''}-${currentSpectrum?.refFactor ?? ''}`;
+ this.shouldUpdate = Object.assign(
+ {},
+ this.shouldUpdate,
+ {
+ prevXt, prevYt, prevLySt, // eslint-disable-line
+ prevTePt, prevData, prevItSt, prevDataSig, prevIntegrationSig, prevSpectrumKey: spectrumKey, // eslint-disable-line
+ },
+ );
+ }
+
+ setTip() {
+ this.tip = InitTip();
+ this.root.call(this.tip);
+ }
+
+ setDataParams(data, tTrEndPts, layout, editPeakSt) {
+ this.data = [...data];
+ this.tTrEndPts = tTrEndPts;
+ if (layout) {
+ this.layout = layout;
+ }
+ this.editPeakSt = editPeakSt;
+ this.xOnlyBrush = this.layout === LIST_LAYOUT.LC_MS;
+ }
+
+ updatePathCall(xt, yt) {
+ this.pathCall = d3.line()
+ .x((d) => xt(d.x))
+ .y((d) => yt(d.y));
+ }
+
+ setConfig(sweepExtentSt) {
+ // Domain Calculate
+ let { xExtent, yExtent } = sweepExtentSt || { xExtent: false, yExtent: false };
+
+ if (!xExtent) {
+ const xes = d3.extent(this.data, (d) => d.x).sort((a, b) => a - b);
+ xExtent = { xL: xes[0], xU: xes[1] };
+ }
+ if (!yExtent) {
+ const btm = d3.min(this.data, (d) => d.y);
+ const top = d3.max(this.data, (d) => d.y);
+ const height = top - btm;
+ yExtent = {
+ yL: (btm - this.factor * height),
+ yU: (top + this.factor * height),
+ };
+ }
+
+ this.scales.x.domain([xExtent.xL, xExtent.xU]);
+ this.scales.y.domain([yExtent.yL, yExtent.yU]);
+
+ // rescale for zoom
+ const { xt, yt } = TfRescale(this);
+
+ // Axis Call
+ this.axisCall.x.scale(xt);
+ this.axisCall.y.scale(yt);
+
+ this.currentExtent = { xExtent, yExtent };
+ }
+
+ drawLine() {
+ if (!this.path) return;
+
+ const { sameXY, sameDataSig } = this.shouldUpdate;
+ if (sameXY && sameDataSig) return;
+
+ const { xt, yt } = TfRescale(this);
+ this.updatePathCall(xt, yt);
+ this.path.attr('d', this.pathCall(this.data));
+ }
+
+ drawGrid() {
+ const { sameXY } = this.shouldUpdate;
+ if (sameXY || !this.grid || !this.axisCall) return;
+
+ if (this.grid.x && this.axisCall.x) {
+ this.grid.x.call(this.axisCall.x
+ .tickSize(-this.h, 0, 0))
+ .selectAll('line')
+ .attr('stroke', '#ddd')
+ .attr('stroke-opacity', 0.6)
+ .attr('fill', 'none');
+ }
+
+ if (this.grid.y && this.axisCall.y) {
+ this.grid.y.call(this.axisCall.y
+ .tickSize(-this.w, 0, 0))
+ .selectAll('line')
+ .attr('stroke', '#ddd')
+ .attr('stroke-opacity', 0.6)
+ .attr('fill', 'none');
+ }
+ }
+
+ drawPageMarker(hplcMsSt) {
+ if (!this.root || !Format.isLCMsLayout(this.layout)) return;
+ const currentPageValue = hplcMsSt?.tic?.currentPageValue;
+ const hasValue = Number.isFinite(currentPageValue);
+ const marker = this.root.selectAll('.uvvis-page-marker')
+ .data(hasValue ? [currentPageValue] : []);
+ marker.exit().remove();
+
+ if (!hasValue) return;
+ const { xt } = TfRescale(this);
+ marker.enter()
+ .append('line')
+ .attr('class', 'uvvis-page-marker')
+ .attr('stroke', 'red')
+ .attr('stroke-width', 1)
+ .attr('stroke-opacity', 0.8)
+ .merge(marker)
+ .attr('x1', xt(currentPageValue))
+ .attr('x2', xt(currentPageValue))
+ .attr('y1', 0)
+ .attr('y2', this.h);
+ }
+
+ onClickTarget(event, data) {
+ event.stopPropagation();
+ event.preventDefault();
+ if (
+ Format.isLCMsLayout(this.layout)
+ && this.graphIndex === 0
+ && this.uiSt?.sweepType === LIST_UI_SWEEP_TYPE.PEAK_GROUP_SELECT
+ ) {
+ return;
+ }
+ const onPeak = true;
+ this.clickUiTargetAct(data, onPeak);
+ }
+
+ drawAUC(stack) {
+ const { xt, yt } = TfRescale(this);
+ const auc = this.tags.aucPath
+ .selectAll('path')
+ .data(stack, (d) => itgIdTag(d));
+
+ auc.exit()
+ .attr('class', 'exit')
+ .remove();
+
+ const integCurve = (border) => {
+ const { xL, xU } = border.xExtent;
+ const ps = this.data.filter((d) => d.x > xL && d.x < xU);
+ if (!ps[0]) return null;
+
+ const point1 = ps[0];
+ const point2 = ps[ps.length - 1];
+ const slope = calcSlope(point1.x, point1.y, point2.x, point2.y);
+ let lastDY = point1.y;
+
+ return d3.area()
+ .x((d) => xt(d.x))
+ .y0((d, index) => {
+ if (index > 0) {
+ const lastD = ps[index - 1];
+ const y = slope * (d.x - lastD.x) + lastDY;
+ lastDY = y;
+ return yt(y);
+ }
+ return yt(0);
+ })
+ .y1((d) => yt(d.y))(ps);
+ };
+
+ auc.enter()
+ .append('path')
+ .attr('class', 'auc')
+ .attr('fill', 'red')
+ .attr('stroke', 'none')
+ .attr('fill-opacity', 0.2)
+ .attr('stroke-width', 2)
+ .merge(auc)
+ .attr('d', (d) => integCurve(d))
+ .attr('id', (d) => `auc${itgIdTag(d)}`)
+ .on('mouseover', function handleAucMouseover() {
+ d3.select(this)
+ .attr('stroke', 'blue')
+ .style('fill', 'blue');
+ })
+ .on('mouseout', function handleAucMouseout() {
+ d3.select(this)
+ .attr('stroke', 'none')
+ .style('fill', 'red')
+ .style('fill-opacity', 0.2);
+ })
+ .on('click', (event, d) => this.onClickTarget(event, d));
+ }
+
+ drawInteg(hplcMsSt) {
+ if (!this.tags || !this.tags.igbPath || !this.tags.igcPath || !this.tags.igtPath) return;
+ const {
+ sameXY, sameLySt, sameItSt, sameData, sameIntegrationSig, sameSpectrumKey,
+ } = this.shouldUpdate;
+ if (sameXY && sameLySt && sameItSt && sameData && sameIntegrationSig && sameSpectrumKey) return;
+
+ const isDisable = Cfg.btnCmdIntg(this.layout);
+ const ignoreRef = Format.isLCMsLayout(this.layout);
+
+ const currentSpectrum = hplcMsSt?.uvvis?.currentSpectrum;
+ const currentIntegrations = currentSpectrum?.integrations || [];
+ const currentRefArea = currentSpectrum?.refArea || 0;
+ const currentRefFactor = currentSpectrum?.refFactor || 1;
+ const igbp = this.tags.igbPath.selectAll('path').data(currentIntegrations, (d) => itgIdTag(d));
+ igbp.exit()
+ .attr('class', 'exit')
+ .remove();
+ const igcp = this.tags.igcPath.selectAll('path').data(currentIntegrations, (d) => itgIdTag(d));
+ igcp.exit()
+ .attr('class', 'exit')
+ .remove();
+
+ const igtp = this.tags.igtPath.selectAll('text').data(currentIntegrations, (d) => itgIdTag(d));
+ igtp.exit()
+ .attr('class', 'exit')
+ .remove();
+
+ if (currentIntegrations.length === 0 || isDisable) {
+ // remove drawn area under curve
+ const auc = this.tags.aucPath.selectAll('path').data(currentIntegrations);
+ auc.exit()
+ .attr('class', 'exit')
+ .remove();
+ auc.merge(auc);
+ return;
+ }
+
+ if (ignoreRef) {
+ this.drawAUC(currentIntegrations);
+ } else {
+ // rescale for zoom
+ const { xt } = TfRescale(this);
+
+ const dh = 50;
+ const integBar = (data) => {
+ const points = [
+ [xt(data.xL), dh],
+ [xt(data.xL), dh - 10],
+ [xt(data.xL), dh - 5],
+ [xt(data.xU), dh - 5],
+ [xt(data.xU), dh - 10],
+ [xt(data.xU), dh],
+ ];
+ return d3.line()(points);
+ };
+
+ igbp.enter()
+ .append('path')
+ .attr('class', 'igbp')
+ .attr('fill', 'none')
+ .attr('stroke', '#228B22')
+ .attr('stroke-width', 2)
+ .merge(igbp)
+ .attr('id', (d) => `igbp${itgIdTag(d)}`)
+ .attr('d', (d) => integBar(d))
+ .on('mouseover', (event, d) => {
+ d3.select(`#igbp${itgIdTag(d)}`)
+ .attr('stroke', 'blue');
+ d3.select(`#igbc${itgIdTag(d)}`)
+ .attr('stroke', 'blue');
+ d3.select(`#igtp${itgIdTag(d)}`)
+ .style('fill', 'blue');
+ })
+ .on('mouseout', (event, d) => {
+ d3.select(`#igbp${itgIdTag(d)}`)
+ .attr('stroke', '#228B22');
+ d3.select(`#igbc${itgIdTag(d)}`)
+ .attr('stroke', '#228B22');
+ d3.select(`#igtp${itgIdTag(d)}`)
+ .style('fill', '#228B22');
+ })
+ .on('click', (event, d) => this.onClickTarget(event, d));
+
+ const integCurve = (border) => {
+ const { xL, xU } = border;
+ const ps = this.data.filter((d) => d.x > xL && d.x < xU);
+ const kMax = this.data[this.data.length - 1].k;
+ if (!ps[0]) return null;
+ const kRef = ps[0].k;
+ if (!this.reverseXAxis(this.layout)) {
+ return d3.line()
+ .x((d) => xt(d.x))
+ .y((d) => 100 - (kRef - d.k) * 400 / kMax)(ps);
+ }
+ return d3.line()
+ .x((d) => xt(d.x))
+ .y((d) => 300 - (d.k - kRef) * 400 / kMax)(ps);
+ };
+
+ igcp.enter()
+ .append('path')
+ .attr('class', 'igcp')
+ .attr('fill', 'none')
+ .attr('stroke', '#228B22')
+ .attr('stroke-width', 2)
+ .merge(igcp)
+ .attr('id', (d) => `igbc${itgIdTag(d)}`)
+ .attr('d', (d) => integCurve(d))
+ .on('mouseover', (event, d) => {
+ d3.select(`#igbp${itgIdTag(d)}`)
+ .attr('stroke', 'blue');
+ d3.select(`#igbc${itgIdTag(d)}`)
+ .attr('stroke', 'blue');
+ d3.select(`#igtp${itgIdTag(d)}`)
+ .style('fill', 'blue');
+ })
+ .on('mouseout', (event, d) => {
+ d3.select(`#igbp${itgIdTag(d)}`)
+ .attr('stroke', '#228B22');
+ d3.select(`#igbc${itgIdTag(d)}`)
+ .attr('stroke', '#228B22');
+ d3.select(`#igtp${itgIdTag(d)}`)
+ .style('fill', '#228B22');
+ })
+ .on('click', (event, d) => this.onClickTarget(event, d));
+
+ igtp.enter()
+ .append('text')
+ .attr('class', 'igtp')
+ .attr('font-family', 'Helvetica')
+ .style('font-size', '12px')
+ .attr('fill', '#228B22')
+ .style('text-anchor', 'middle')
+ .merge(igtp)
+ .attr('id', (d) => `igtp${itgIdTag(d)}`)
+ .text((d) => calcArea(d, currentRefArea, currentRefFactor, ignoreRef))
+ .attr('transform', (d) => {
+ const x = xt((d.xL + d.xU) / 2);
+ const y = dh - 12;
+ return `translate(${x}, ${y})`;
+ })
+ .on('mouseover', (event, d) => {
+ d3.select(`#igbp${itgIdTag(d)}`)
+ .attr('stroke', 'blue');
+ d3.select(`#igbc${itgIdTag(d)}`)
+ .attr('stroke', 'blue');
+ d3.select(`#igtp${itgIdTag(d)}`)
+ .style('fill', 'blue');
+ })
+ .on('mouseout', (event, d) => {
+ d3.select(`#igbp${itgIdTag(d)}`)
+ .attr('stroke', '#228B22');
+ d3.select(`#igbc${itgIdTag(d)}`)
+ .attr('stroke', '#228B22');
+ d3.select(`#igtp${itgIdTag(d)}`)
+ .style('fill', '#228B22');
+ })
+ .on('click', (event, d) => this.onClickTarget(event, d));
+ }
+ }
+
+ mergedPeaks(hplcMsSt) {
+ const currentSpectrum = hplcMsSt?.uvvis?.currentSpectrum;
+ if (!currentSpectrum || !currentSpectrum.peaks) return [];
+ return currentSpectrum.peaks;
+ }
+
+ drawPeaks(hplcMsSt) {
+ if (!this.tags || !this.tags.pPath) return;
+ const {
+ sameXY, sameEpSt, sameDtPk, sameSfPk,
+ } = this.shouldUpdate;
+
+ if (sameXY && sameEpSt && sameDtPk && sameSfPk) return;
+
+ const { xt, yt } = TfRescale(this);
+ const dPks = this.mergedPeaks(hplcMsSt);
+
+ const mpp = this.tags.pPath.selectAll('path').data(dPks);
+
+ mpp.exit().remove();
+
+ const linePath = [
+ { x: -0.5, y: 10 },
+ { x: -0.5, y: -20 },
+ { x: 0.5, y: -20 },
+ { x: 0.5, y: 10 },
+ ];
+
+ const lineSymbol = d3.line()
+ .x((d) => d.x)
+ .y((d) => d.y)(linePath);
+
+ mpp.enter()
+ .append('path')
+ .attr('d', lineSymbol)
+ .attr('class', 'enter-peak')
+ .attr('fill', 'red')
+ .attr('stroke', 'pink')
+ .attr('stroke-width', 3)
+ .attr('stroke-opacity', 0.0)
+ .merge(mpp)
+ .attr('id', (d) => `mpp${Math.round(1000 * d.x)}`)
+ .attr('transform', (d) => `translate(${xt(d.x)}, ${yt(d.y)})`)
+ .on('mouseover', (event, d) => {
+ d3.select(`#mpp${Math.round(1000 * d.x)}`)
+ .attr('stroke-opacity', '1.0');
+ const tipParams = { d, layout: this.layout };
+ this.tip.show(tipParams, event.target);
+ })
+ .on('mouseout', (event, d) => {
+ d3.select(`#mpp${Math.round(1000 * d.x)}`)
+ .attr('stroke-opacity', '0.0');
+ const tipParams = { d, layout: this.layout };
+ this.tip.hide(tipParams, event.target);
+ })
+ .on('click', (event, d) => this.onClickTarget(event, d));
+
+ if (Format.isLCMsLayout(this.layout)) {
+ const bpTxt = this.tags.bpTxt.selectAll('text').data(dPks);
+
+ bpTxt.exit().remove();
+
+ bpTxt.enter()
+ .append('text')
+ .attr('class', 'peak-text')
+ .attr('font-family', 'Helvetica')
+ .style('font-size', '12px')
+ .attr('fill', '#228B22')
+ .style('text-anchor', 'middle')
+ .merge(bpTxt)
+ .attr('id', (d) => `txt${Math.round(1000 * d.x)}`)
+ .text((d) => d.x.toFixed(2))
+ .attr('transform', (d) => `translate(${xt(d.x)}, ${yt(d.y) - 25})`)
+ .on('click', (event, d) => this.onClickTarget(event, d));
+ }
+ }
+
+ create({
+ filterSeed, tTrEndPts,
+ layoutSt,
+ sweepExtentSt, isUiAddIntgSt, isUiNoBrushSt, hplcMsSt, editPeakSt,
+ }) {
+ this.svg = d3.select('.d3Svg');
+ MountMainFrame(this, 'focus');
+ MountClip(this);
+
+ this.root = d3.select(this.rootKlass).selectAll('.focus-main');
+ if (!this.root || this.root.empty()) return;
+
+ this.scales = InitScale(this, false);
+ this.setTip();
+ this.setDataParams(filterSeed, tTrEndPts, layoutSt, editPeakSt);
+ MountCompass(this);
+
+ this.axis = MountAxis(this);
+ this.path = MountPath(this, 'steelblue');
+ this.grid = MountGrid(this);
+ this.tags = MountTags(this);
+ MountAxisLabelX(this);
+ MountAxisLabelY(this);
+
+ if (this.data && this.data.length > 0) {
+ this.setConfig(sweepExtentSt);
+ this.drawLine();
+ this.drawPeaks(hplcMsSt);
+ this.drawGrid();
+ this.drawPageMarker(hplcMsSt);
+ this.drawInteg(hplcMsSt);
+ }
+ MountBrush(this, isUiAddIntgSt, isUiNoBrushSt);
+ this.resetShouldUpdate(hplcMsSt);
+ }
+
+ reverseXAxis(layoutSt) {
+ return [LIST_LAYOUT.UVVIS, LIST_LAYOUT.HPLC_UVVIS,
+ LIST_LAYOUT.TGA, LIST_LAYOUT.DSC,
+ LIST_LAYOUT.XRD, LIST_LAYOUT.CYCLIC_VOLTAMMETRY,
+ LIST_LAYOUT.CDS, LIST_LAYOUT.DLS_ACF, LIST_LAYOUT.SEC, LIST_LAYOUT.GC,
+ LIST_LAYOUT.EMISSIONS, LIST_LAYOUT.DLS_INTENSITY].indexOf(layoutSt) < 0;
+ }
+
+ update({
+ filterSeed, tTrEndPts,
+ layoutSt,
+ sweepExtentSt, isUiAddIntgSt, isUiNoBrushSt, uiSt, hplcMsSt, editPeakSt,
+ }) {
+ this.root = d3.select(this.rootKlass).selectAll('.focus-main');
+ this.scales = InitScale(this, false);
+ this.setDataParams(filterSeed, tTrEndPts, layoutSt, editPeakSt);
+ this.uiSt = uiSt;
+ const isInitialized = !!(
+ this.root && !this.root.empty() && this.path && this.grid && this.tags
+ );
+ if (!isInitialized) {
+ this.create({
+ filterSeed,
+ tTrEndPts,
+ layoutSt,
+ sweepExtentSt,
+ isUiAddIntgSt,
+ isUiNoBrushSt,
+ hplcMsSt,
+ editPeakSt,
+ });
+ return;
+ }
+
+ if (this.data && this.data.length > 0) {
+ this.setConfig(sweepExtentSt);
+ this.getShouldUpdate(hplcMsSt);
+ this.drawLine();
+ this.drawGrid();
+ this.drawPageMarker(hplcMsSt);
+ this.drawPeaks(hplcMsSt);
+ this.drawInteg(hplcMsSt);
+ }
+
+ MountBrush(this, isUiAddIntgSt, isUiNoBrushSt);
+ this.resetShouldUpdate(hplcMsSt);
+ }
+}
+
+export default LineFocus;
diff --git a/src/components/d3_line_rect/multi_focus.js b/src/components/d3_line_rect/multi_focus.js
new file mode 100644
index 00000000..e60e2abb
--- /dev/null
+++ b/src/components/d3_line_rect/multi_focus.js
@@ -0,0 +1,450 @@
+/* eslint-disable no-unused-vars, prefer-object-spread, no-mixed-operators,
+no-unneeded-ternary, arrow-body-style, max-len */
+import {
+ InitScale, InitAxisCall, InitTip,
+} from '../../helpers/init';
+import {
+ MountPath, MountGrid, MountAxis, MountAxisLabelX, MountAxisLabelY,
+ MountClip, MountMainFrame, MountTags, MountComparePath,
+} from '../../helpers/mount';
+import MountBrush from '../../helpers/brush';
+import { TfRescale, MountCompass } from '../../helpers/compass';
+import { LIST_LAYOUT } from '../../constants/list_layout';
+import Format from '../../helpers/format';
+import { LIST_ROOT_SVG_GRAPH, LIST_BRUSH_SVG_GRAPH } from '../../constants/list_graph';
+import {
+ convertTopic,
+} from '../../helpers/chem';
+import { getLcMsInfo } from '../../helpers/extractEntityLCMS';
+
+const d3 = require('d3');
+
+const pickTicIndex = (ticEntities, curveIdx, polarity) => {
+ if (!Array.isArray(ticEntities) || ticEntities.length === 0) return 0;
+ if (Number.isInteger(curveIdx) && curveIdx >= 0 && curveIdx < ticEntities.length) {
+ return curveIdx;
+ }
+ if (!polarity) return 0;
+ const idx = ticEntities.findIndex((ent) => getLcMsInfo(ent).polarity === polarity);
+ return idx >= 0 ? idx : 0;
+};
+
+class MultiFocus {
+ constructor(props) {
+ const {
+ W, H, clickUiTargetAct, selectUiSweepAct, scrollUiWheelAct, ticEntities, graphIndex, uiSt,
+ } = props;
+ this.graphIndex = graphIndex;
+ this.uiSt = uiSt;
+ this.ticEntities = ticEntities;
+ this.jcampIdx = 0;
+ this.isShowAllCurves = false;
+ this.rootKlass = `.${LIST_ROOT_SVG_GRAPH.MULTI}`;
+ this.brushClass = `.${LIST_BRUSH_SVG_GRAPH.MULTI}`;
+ this.margin = {
+ t: 5,
+ b: 40,
+ l: 60,
+ r: 5,
+ };
+ this.w = W - this.margin.l - this.margin.r;
+ this.h = H - this.margin.t - this.margin.b;
+ this.clickUiTargetAct = clickUiTargetAct;
+ this.selectUiSweepAct = selectUiSweepAct;
+ this.scrollUiWheelAct = scrollUiWheelAct;
+ this.brush = d3.brush();
+ this.brushX = d3.brushX();
+
+ this.axis = null;
+ this.path = null;
+ this.grid = null;
+ this.tags = null;
+ this.data = [];
+ this.otherLineData = [];
+ this.pathColor = 'steelblue';
+ this.tTrEndPts = null;
+ this.root = null;
+ this.svg = null;
+ this.axisCall = InitAxisCall(5);
+ this.pathCall = null;
+ this.tip = null;
+ this.factor = 0.125;
+ this.currentExtent = null;
+ this.shouldUpdate = {};
+ this.layout = LIST_LAYOUT.LC_MS;
+
+ this.getShouldUpdate = this.getShouldUpdate.bind(this);
+ this.resetShouldUpdate = this.resetShouldUpdate.bind(this);
+ this.setTip = this.setTip.bind(this);
+ this.setDataParams = this.setDataParams.bind(this);
+ this.create = this.create.bind(this);
+ this.update = this.update.bind(this);
+ this.setConfig = this.setConfig.bind(this);
+ this.drawLine = this.drawLine.bind(this);
+ this.drawOtherLines = this.drawOtherLines.bind(this);
+ this.drawGrid = this.drawGrid.bind(this);
+ this.drawPageMarker = this.drawPageMarker.bind(this);
+ this.onClickTarget = this.onClickTarget.bind(this);
+ this.isFirefox = typeof InstallTrigger !== 'undefined';
+ }
+
+ colorForPolarity = (polarity) => {
+ if (polarity === 'negative') return '#2980b9';
+ if (polarity === 'neutral') return '#2980b9';
+ return '#d35400';
+ };
+
+ getTicLegendEntries = (ticEntities, hplcMsSt) => {
+ const available = hplcMsSt?.tic?.available;
+ const selected = hplcMsSt?.tic?.polarity;
+ const baseEntries = [
+ { key: 'positive', label: 'PLUS' },
+ { key: 'negative', label: 'MINUS' },
+ { key: 'neutral', label: 'NEUTRAL' },
+ ];
+
+ let entries = [];
+ if (available && typeof available === 'object') {
+ const filtered = baseEntries.filter((entry) => available[entry.key]);
+ if (filtered.length > 0) entries = filtered;
+ }
+
+ if (entries.length === 0 && Array.isArray(ticEntities)) {
+ const found = new Set();
+ ticEntities.forEach((entry) => {
+ const { polarity } = getLcMsInfo(entry);
+ if (polarity) found.add(polarity);
+ });
+ if (found.size > 0) {
+ entries = baseEntries.filter((entry) => found.has(entry.key));
+ }
+ }
+
+ if (entries.length === 0) entries = baseEntries;
+
+ return entries.map((entry) => ({
+ ...entry,
+ color: this.colorForPolarity(entry.key),
+ selected: entry.key === selected,
+ }));
+ };
+
+ drawTicLegend = (ticEntities, hplcMsSt) => {
+ if (!this.root) return;
+ this.root.selectAll('.tic-legend').remove();
+
+ const entries = this.getTicLegendEntries(ticEntities, hplcMsSt);
+ if (entries.length === 0) return;
+ if (entries.length <= 1) return;
+
+ const lineLength = 14;
+ const lineGap = 6;
+ const legendX = this.w - 8 - lineLength;
+ const legendY = 10;
+ const rowHeight = 14;
+
+ const legend = this.root.append('g')
+ .attr('class', 'tic-legend');
+
+ entries.forEach((entry, idx) => {
+ const row = legend.append('g')
+ .attr('transform', `translate(${legendX}, ${legendY + idx * rowHeight})`);
+ const opacity = entry.selected ? 1 : 0.35;
+
+ row.append('line')
+ .attr('x1', 0)
+ .attr('x2', lineLength)
+ .attr('y1', 0)
+ .attr('y2', 0)
+ .attr('stroke', entry.color)
+ .attr('stroke-width', entry.selected ? 2 : 1)
+ .attr('stroke-opacity', opacity)
+ .attr('stroke-linecap', 'round');
+
+ row.append('text')
+ .attr('x', -lineGap)
+ .attr('y', 0)
+ .attr('dy', '0.32em')
+ .attr('text-anchor', 'end')
+ .attr('font-family', 'Helvetica')
+ .style('font-size', '11px')
+ .style('fill', entry.color)
+ .style('opacity', opacity)
+ .text(entry.label);
+ });
+ };
+
+ getShouldUpdate() {
+ const {
+ prevXt, prevYt, prevLySt,
+ prevTePt, prevData,
+ } = this.shouldUpdate;
+ const { xt, yt } = TfRescale(this);
+ const sameXY = xt(1.1) === prevXt && prevYt === yt(1.1);
+ const sameLySt = prevLySt === this.layout;
+ const sameTePt = prevTePt === this.tTrEndPts.length;
+ const sameData = prevData === this.data.length;
+ this.shouldUpdate = Object.assign(
+ {},
+ this.shouldUpdate,
+ {
+ sameXY, sameLySt, // eslint-disable-line
+ sameTePt, sameData, // eslint-disable-line
+ },
+ );
+ }
+
+ resetShouldUpdate() {
+ const { xt, yt } = TfRescale(this);
+ const prevXt = xt(1.1);
+ const prevYt = yt(1.1);
+ const prevTePt = this.tTrEndPts.length;
+ const prevData = this.data.length;
+ const prevLySt = this.layout;
+ this.shouldUpdate = Object.assign(
+ {},
+ this.shouldUpdate,
+ {
+ prevXt, prevYt, prevLySt, // eslint-disable-line
+ prevTePt, prevData, // eslint-disable-line
+ },
+ );
+ }
+
+ setTip() {
+ this.tip = InitTip();
+ this.root.call(this.tip);
+ }
+
+ setDataParams(tTrEndPts, layout, jcampIdx = 0) {
+ this.data = [];
+ this.otherLineData = [];
+ const ticEntities = Array.isArray(this.ticEntities) ? this.ticEntities : [];
+ ticEntities.forEach((entry, idx) => {
+ const { topic, feature } = entry;
+ const { polarity = 'neutral' } = getLcMsInfo(entry);
+ const fixedColor = this.colorForPolarity(polarity);
+ if (!feature || !topic) return;
+ const currData = convertTopic(topic, layout, feature, 0);
+ if (idx === jcampIdx) {
+ this.data = currData;
+ this.pathColor = fixedColor;
+ } else {
+ this.otherLineData.push({
+ data: currData, polarity, color: fixedColor, idx,
+ });
+ }
+ });
+
+ this.tTrEndPts = tTrEndPts;
+ if (layout) {
+ this.layout = layout;
+ }
+ this.jcampIdx = jcampIdx;
+ this.xOnlyBrush = this.layout === LIST_LAYOUT.LC_MS;
+ }
+
+ updatePathCall(xt, yt) {
+ this.pathCall = d3.line()
+ .x((d) => xt(d.x))
+ .y((d) => yt(d.y));
+ }
+
+ setConfig(sweepExtentSt) {
+ // Domain Calculate
+ let { xExtent, yExtent } = sweepExtentSt || { xExtent: false, yExtent: false };
+
+ let allData = null;
+ if (!xExtent || !yExtent) {
+ allData = [...this.data];
+ if (this.otherLineData) {
+ this.otherLineData.forEach((lineData) => {
+ allData = [...allData, ...lineData.data];
+ });
+ }
+ }
+
+ if (!xExtent) {
+ const xes = d3.extent(allData, (d) => d.x).sort((a, b) => a - b);
+ xExtent = { xL: xes[0], xU: xes[1] };
+ }
+ if (!yExtent) {
+ const btm = d3.min(allData, (d) => d.y);
+ const top = d3.max(allData, (d) => d.y);
+ const height = top - btm;
+ yExtent = {
+ yL: (btm - this.factor * height),
+ yU: (top + this.factor * height),
+ };
+ }
+
+ this.scales.x.domain([xExtent.xL, xExtent.xU]);
+ this.scales.y.domain([yExtent.yL, yExtent.yU]);
+
+ // rescale for zoom
+ const { xt, yt } = TfRescale(this);
+
+ // Axis Call
+ this.axisCall.x.scale(xt);
+ this.axisCall.y.scale(yt);
+
+ this.currentExtent = { xExtent, yExtent };
+ }
+
+ drawLine() {
+ if (!this.path) return;
+
+ const { xt, yt } = TfRescale(this);
+ this.updatePathCall(xt, yt);
+ this.path.attr('d', this.pathCall(this.data));
+ this.path.style('stroke', this.pathColor);
+ if (this.layout === LIST_LAYOUT.AIF) {
+ this.path.attr('marker-mid', 'url(#arrow-left)');
+ }
+ }
+
+ drawOtherLines(layout) {
+ d3.selectAll('.line-clip-compare').remove();
+ if (!this.otherLineData) return null;
+ const { xt, yt } = TfRescale(this);
+ this.updatePathCall(xt, yt);
+ this.otherLineData.forEach((entry, idx) => {
+ const { data, color: pathColor } = entry;
+ const path = MountComparePath(this, pathColor, idx, 0.4);
+ path.attr('d', this.pathCall(data));
+ if (this.layout === LIST_LAYOUT.AIF && this.isShowAllCurves === true) {
+ path.attr('marker-mid', 'url(#arrow-left)');
+ }
+ });
+ return null;
+ }
+
+ drawGrid() {
+ const { sameXY } = this.shouldUpdate;
+ if (sameXY || !this.grid || !this.axisCall) return;
+ if (this.grid.x && this.axisCall.x) {
+ this.grid.x.call(this.axisCall.x
+ .tickSize(-this.h, 0, 0))
+ .selectAll('line')
+ .attr('stroke', '#ddd')
+ .attr('stroke-opacity', 0.6)
+ .attr('fill', 'none');
+ }
+ if (this.grid.y && this.axisCall.y) {
+ this.grid.y.call(this.axisCall.y
+ .tickSize(-this.w, 0, 0))
+ .selectAll('line')
+ .attr('stroke', '#ddd')
+ .attr('stroke-opacity', 0.6)
+ .attr('fill', 'none');
+ }
+ }
+
+ drawPageMarker(hplcMsSt) {
+ if (!this.root) return;
+ const currentPageValue = hplcMsSt?.tic?.currentPageValue;
+ const hasValue = Number.isFinite(currentPageValue);
+ const marker = this.root.selectAll('.tic-page-marker')
+ .data(hasValue ? [currentPageValue] : []);
+ marker.exit().remove();
+
+ if (!hasValue) return;
+ const { xt } = TfRescale(this);
+ marker.enter()
+ .append('line')
+ .attr('class', 'tic-page-marker')
+ .attr('stroke', 'red')
+ .attr('stroke-width', 1)
+ .attr('stroke-opacity', 0.8)
+ .merge(marker)
+ .attr('x1', xt(currentPageValue))
+ .attr('x2', xt(currentPageValue))
+ .attr('y1', 0)
+ .attr('y2', this.h);
+ }
+
+ onClickTarget(event, data) {
+ event.stopPropagation();
+ event.preventDefault();
+ const onPeak = true;
+ this.clickUiTargetAct(data, onPeak, false, this.jcampIdx, false, 'lcms_tic');
+ }
+
+ create({
+ ticEntities,
+ curveSt,
+ hplcMsSt,
+ tTrEndPts,
+ layoutSt,
+ sweepExtentSt, isUiNoBrushSt,
+ }) {
+ this.svg = d3.select(this.rootKlass).select(this.brushClass);
+ MountMainFrame(this, 'focus');
+ MountClip(this);
+
+ const { curveIdx, isShowAllCurve } = curveSt;
+ const selectedPolarity = hplcMsSt?.tic?.polarity;
+ const jcampIdx = pickTicIndex(ticEntities, curveIdx, selectedPolarity);
+ this.isShowAllCurves = isShowAllCurve;
+ this.ticEntities = Array.isArray(ticEntities) ? ticEntities : [];
+ this.root = d3.select(this.rootKlass).selectAll('.focus-main');
+ this.scales = InitScale(this, false);
+ this.setTip();
+ this.setDataParams(tTrEndPts, layoutSt, jcampIdx);
+ MountCompass(this);
+
+ this.axis = MountAxis(this);
+ this.path = MountPath(this, this.pathColor);
+ this.grid = MountGrid(this);
+ this.tags = MountTags(this);
+ MountAxisLabelX(this);
+ MountAxisLabelY(this);
+
+ if (this.data && this.data.length > 0) {
+ this.setConfig(sweepExtentSt);
+ this.drawLine();
+ this.drawGrid();
+ this.drawPageMarker(hplcMsSt);
+ this.drawOtherLines(layoutSt);
+ this.drawTicLegend(ticEntities, hplcMsSt);
+ }
+ MountBrush(this, false, isUiNoBrushSt, this.brushClass);
+ this.resetShouldUpdate();
+ }
+
+ update({
+ curveSt,
+ tTrEndPts,
+ layoutSt,
+ ticEntities,
+ hplcMsSt,
+ sweepExtentSt, isUiNoBrushSt, uiSt,
+ }) {
+ this.svg = d3.select(this.rootKlass).select(this.brushClass);
+ this.root = d3.select(this.rootKlass).selectAll('.focus-main');
+ this.scales = InitScale(this, false);
+
+ const { curveIdx, isShowAllCurve } = curveSt;
+ const selectedPolarity = hplcMsSt?.tic?.polarity;
+ const jcampIdx = pickTicIndex(ticEntities, curveIdx, selectedPolarity);
+ this.isShowAllCurves = isShowAllCurve;
+ this.ticEntities = Array.isArray(ticEntities) ? ticEntities : [];
+ this.uiSt = uiSt;
+
+ this.setDataParams(tTrEndPts, layoutSt, jcampIdx);
+
+ if (this.data && this.data.length > 0) {
+ this.setConfig(sweepExtentSt);
+ this.getShouldUpdate();
+ this.drawLine();
+ this.drawGrid();
+ this.drawPageMarker(hplcMsSt);
+ this.drawOtherLines(layoutSt);
+ this.drawTicLegend(ticEntities, hplcMsSt);
+ }
+ MountBrush(this, false, isUiNoBrushSt, this.brushClass);
+ this.resetShouldUpdate();
+ }
+}
+
+export default MultiFocus;
diff --git a/src/components/d3_line_rect/rect_focus.js b/src/components/d3_line_rect/rect_focus.js
new file mode 100644
index 00000000..4c02eec5
--- /dev/null
+++ b/src/components/d3_line_rect/rect_focus.js
@@ -0,0 +1,259 @@
+import {
+ InitScale, InitAxisCall, InitTip,
+} from '../../helpers/init';
+import MountBrush from '../../helpers/brush';
+import {
+ MountGrid, MountAxis, MountAxisLabelX, MountAxisLabelY, MountRef,
+ MountClip, MountMainFrame, MountThresLine, MountBars, MountGraphLabel,
+} from '../../helpers/mount';
+import { TfRescale, MountCompass } from '../../helpers/compass';
+import { PksEdit } from '../../helpers/converter';
+import { LIST_LAYOUT } from '../../constants/list_layout';
+import { LIST_ROOT_SVG_GRAPH, LIST_BRUSH_SVG_GRAPH } from '../../constants/list_graph';
+
+const d3 = require('d3');
+
+class RectFocus {
+ constructor(props) {
+ const {
+ W, H, clickUiTargetAct, selectUiSweepAct, scrollUiWheelAct, graphIndex, uiSt,
+ } = props;
+ this.graphIndex = graphIndex;
+ this.uiSt = uiSt;
+ this.rootKlass = `.${LIST_ROOT_SVG_GRAPH.RECT}`;
+ this.brushClass = `.${LIST_BRUSH_SVG_GRAPH.RECT}`;
+ this.margin = {
+ t: 5,
+ b: 40,
+ l: 60,
+ r: 5,
+ };
+ this.w = W - this.margin.l - this.margin.r;
+ this.h = H - this.margin.t - this.margin.b;
+ this.clickUiTargetAct = clickUiTargetAct;
+ this.selectUiSweepAct = selectUiSweepAct;
+ this.scrollUiWheelAct = scrollUiWheelAct;
+ this.brush = d3.brush();
+ this.brushX = d3.brushX();
+
+ this.axis = null;
+ this.thresLine = null;
+ this.grid = null;
+ this.ref = null;
+ this.ccPattern = null;
+ this.data = [];
+ this.dataPks = [];
+ this.tTrEndPts = null;
+ this.tSfPeaks = null;
+ this.root = null;
+ this.svg = null;
+ this.bars = null;
+ this.scales = InitScale(this, false);
+ this.axisCall = InitAxisCall(5);
+ this.pathCall = null;
+ this.tip = null;
+ this.factor = 0.125;
+ this.currentExtent = null;
+ this.layout = LIST_LAYOUT.MS;
+
+ this.setTip = this.setTip.bind(this);
+ this.setDataParams = this.setDataParams.bind(this);
+ this.create = this.create.bind(this);
+ this.update = this.update.bind(this);
+ this.setConfig = this.setConfig.bind(this);
+ this.drawBar = this.drawBar.bind(this);
+ this.drawThres = this.drawThres.bind(this);
+ this.drawGrid = this.drawGrid.bind(this);
+ this.mergedPeaks = this.mergedPeaks.bind(this);
+ this.isFirefox = typeof InstallTrigger !== 'undefined';
+ }
+
+ setTip() {
+ this.tip = InitTip();
+ this.root.call(this.tip);
+ }
+
+ setDataParams(data, peaks, tTrEndPts, tSfPeaks, layout = null) {
+ this.data = [...data];
+ this.dataPks = [...peaks];
+ this.tTrEndPts = tTrEndPts;
+ this.tSfPeaks = tSfPeaks;
+ if (layout) {
+ this.layout = layout;
+ }
+ this.xOnlyBrush = this.layout === LIST_LAYOUT.LC_MS;
+
+ const xExtent = d3.extent(this.data, (d) => d.x);
+ this.scales.x.domain(xExtent);
+ }
+
+ updatePathCall(xt, yt) {
+ this.pathCall = d3.line()
+ .x((d) => xt(d.x))
+ .y((d) => yt(d.y));
+ }
+
+ setConfig(sweepExtentSt) {
+ // Domain Calculate
+ let { xExtent, yExtent } = sweepExtentSt || { xExtent: false, yExtent: false };
+
+ if (!xExtent || !yExtent) {
+ const xes = d3.extent(this.data, (d) => d.x).sort((a, b) => a - b);
+ const padding = (xes[1] - xes[0]) * 0.005;
+ xExtent = { xL: Math.max(0, xes[0] - padding), xU: xes[1] + padding };
+ const btm = 0; // MS baseline is always 0.
+ const top = d3.max(this.data, (d) => d.y);
+ const height = top - btm;
+ yExtent = {
+ yL: (btm - this.factor * height),
+ yU: (top + this.factor * height),
+ };
+ }
+
+ this.scales.x.domain([xExtent.xL, xExtent.xU]);
+ this.scales.y.domain([yExtent.yL, yExtent.yU]);
+
+ // rescale for zoom
+ const { xt, yt } = TfRescale(this);
+
+ // Axis Call
+ this.axisCall.x.scale(xt);
+ this.axisCall.y.scale(yt);
+
+ this.currentExtent = { xExtent, yExtent };
+ }
+
+ posHeight(gnd, val) {
+ const h = gnd - val;
+ return h >= 0 ? h : 0;
+ }
+
+ barColor(y, yRef) {
+ return y >= yRef ? 'steelblue' : '#aaa';
+ }
+
+ drawBar() {
+ if (!this.bars) {
+ return;
+ }
+
+ const { xt, yt } = TfRescale(this);
+ this.updatePathCall(xt, yt);
+
+ const yRef = this.tTrEndPts[0].y;
+ const bars = this.bars.selectAll('rect')
+ .data(this.data);
+
+ bars.exit()
+ .attr('class', 'exit')
+ .remove();
+
+ const gnd = yt(0);
+ bars.enter()
+ .append('rect')
+ .attr('class', 'enter-bar')
+ .attr('width', 1.5)
+ .merge(bars)
+ .attr('fill', (d) => this.barColor(d.y, yRef))
+ .attr('height', (d) => this.posHeight(gnd, yt(d.y)))
+ .attr('id', (d) => `mpp${Math.round(1000 * d.x)}`)
+ .attr('transform', (d) => `translate(${xt(d.x)}, ${yt(d.y)})`)
+ .on('mouseover', (event, d) => {
+ d3.select(`#mpp${Math.round(1000 * d.x)}`)
+ .attr('stroke-opacity', '1.0');
+ d3.select(`#bpt${Math.round(1000 * d.x)}`)
+ .style('fill', 'blue');
+ const tipParams = { d, layout: this.layout };
+ this.tip.show(tipParams, event.target);
+ })
+ .on('mouseout', (event, d) => {
+ d3.select(`#mpp${Math.round(1000 * d.x)}`)
+ .attr('stroke-opacity', '1.0');
+ d3.select(`#bpt${Math.round(1000 * d.x)}`)
+ .style('fill', 'red');
+ const tipParams = { d, layout: this.layout };
+ this.tip.hide(tipParams, event.target);
+ });
+ }
+
+ drawThres() {
+ if (this.thresLine && this.tTrEndPts.length > 0) {
+ this.thresLine.attr('d', this.pathCall(this.tTrEndPts));
+ this.thresLine.attr('visibility', 'visible');
+ } else if (this.thresLine) {
+ this.thresLine.attr('visibility', 'hidden');
+ }
+ }
+
+ drawGrid() {
+ if (!this.grid) return;
+ this.grid.x.call(this.axisCall.x
+ .tickSize(-this.h, 0, 0))
+ .selectAll('line')
+ .attr('stroke', '#ddd')
+ .attr('stroke-opacity', 0.6)
+ .attr('fill', 'none');
+ this.grid.y.call(this.axisCall.y
+ .tickSize(-this.w, 0, 0))
+ .selectAll('line')
+ .attr('stroke', '#ddd')
+ .attr('stroke-opacity', 0.6)
+ .attr('fill', 'none');
+ }
+
+ mergedPeaks(editPeakSt) {
+ if (!editPeakSt) return this.dataPks;
+ this.dataPks = PksEdit(this.dataPks, editPeakSt);
+ return this.dataPks;
+ }
+
+ create({
+ filterSeed, filterPeak, tTrEndPts, tSfPeaks, layoutSt,
+ sweepExtentSt, isUiAddIntgSt, isUiNoBrushSt,
+ }) {
+ this.svg = d3.select(this.brushClass);
+ MountMainFrame(this, 'focus');
+ MountClip(this);
+
+ this.root = d3.select(this.rootKlass).selectAll('.focus-main');
+ this.setTip();
+ this.setDataParams(filterSeed, filterPeak, tTrEndPts, tSfPeaks, layoutSt);
+ MountCompass(this);
+
+ this.axis = MountAxis(this);
+ [this.thresLine] = MountThresLine(this, 'green');
+ this.grid = MountGrid(this);
+ this.ref = MountRef(this);
+ this.bars = MountBars(this);
+ MountAxisLabelX(this);
+ MountAxisLabelY(this);
+ MountGraphLabel(this);
+
+ if (this.data && this.data.length > 0) {
+ this.setConfig(sweepExtentSt);
+ this.drawBar();
+ this.drawThres();
+ this.drawGrid();
+ }
+ MountBrush(this, isUiAddIntgSt, isUiNoBrushSt, this.brushClass);
+ }
+
+ update({
+ filterSeed, filterPeak, tTrEndPts, tSfPeaks, layoutSt,
+ sweepExtentSt, isUiAddIntgSt, isUiNoBrushSt, uiSt,
+ }) {
+ this.root = d3.select(this.rootKlass).selectAll('.focus-main');
+ this.setDataParams(filterSeed, filterPeak, tTrEndPts, tSfPeaks, layoutSt);
+ this.uiSt = uiSt;
+
+ if (this.data && this.data.length > 0) {
+ this.setConfig(sweepExtentSt);
+ this.drawBar();
+ this.drawThres();
+ this.drawGrid();
+ }
+ MountBrush(this, isUiAddIntgSt, isUiNoBrushSt, this.brushClass);
+ }
+}
+
+export default RectFocus;
diff --git a/src/components/d3_multi/index.js b/src/components/d3_multi/index.js
index d95c8928..f22c9def 100644
--- a/src/components/d3_multi/index.js
+++ b/src/components/d3_multi/index.js
@@ -13,6 +13,7 @@ import Format from '../../helpers/format';
import { resetAll } from '../../actions/manager';
import { selectUiSweep, scrollUiWheel, clickUiTarget } from '../../actions/ui';
import { LIST_NON_BRUSH_TYPES } from '../../constants/list_ui';
+import { LIST_ROOT_SVG_GRAPH } from '../../constants/list_graph';
import { addNewCylicVoltaPairPeak, addCylicVoltaMaxPeak, addCylicVoltaMinPeak } from '../../actions/cyclic_voltammetry';
import MultiFocus from './multi_focus';
@@ -31,7 +32,7 @@ class ViewerMulti extends React.Component {
const {
entities, clickUiTargetAct, selectUiSweepAct, scrollUiWheelAct,
} = this.props;
- this.rootKlass = '.d3Line';
+ this.rootKlass = `.${LIST_ROOT_SVG_GRAPH.LINE}`;
this.containerRef = React.createRef();
this.currentSize = null;
this.resizeObserver = null;
@@ -47,60 +48,6 @@ class ViewerMulti extends React.Component {
componentDidMount() {
this.renderChart(this.props, true);
this.setupResizeObserver();
- const {
- curveSt,
- seed, peak, cLabel, xLabel, yLabel, feature,
- tTrEndPts, tSfPeaks, editPeakSt, layoutSt,
- sweepExtentSt, isUiNoBrushSt,
- isHidden, resetAllAct, cyclicvoltaSt,
- integationSt, mtplySt, axesUnitsSt,
- } = this.props;
-
- drawDestroy(this.rootKlass);
- resetAllAct(feature);
-
- let xxLabel = xLabel;
- let yyLabel = yLabel;
-
- if (axesUnitsSt) {
- const { curveIdx } = curveSt;
- const { axes } = axesUnitsSt;
- let selectedAxes = axes[curveIdx];
- if (!selectedAxes) {
- selectedAxes = { xUnit: '', yUnit: '' };
- }
- const { xUnit, yUnit } = selectedAxes;
- xxLabel = xUnit === '' ? xLabel : xUnit;
- yyLabel = yUnit === '' ? yLabel : yUnit;
- }
-
- if (cyclicvoltaSt && cyclicvoltaSt.useCurrentDensity) {
- const areaUnit = cyclicvoltaSt.areaUnit || 'cm²';
- const baseUnit = /mA/i.test(String(yyLabel)) ? 'mA' : 'A';
- yyLabel = `Current density in ${baseUnit}/${areaUnit}`;
- }
-
- const filterSeed = seed;
- const filterPeak = peak;
-
- drawMain(this.rootKlass, W, H);
- this.focus.create({
- curveSt,
- filterSeed,
- filterPeak,
- tTrEndPts,
- tSfPeaks,
- editPeakSt,
- layoutSt,
- sweepExtentSt,
- isUiNoBrushSt,
- cyclicvoltaSt,
- integationSt,
- mtplySt,
- });
- drawLabel(this.rootKlass, cLabel, xxLabel, yyLabel);
- drawDisplay(this.rootKlass, isHidden);
- drawArrowOnCurve(this.rootKlass, isHidden);
}
componentDidUpdate(prevProps) {
@@ -110,42 +57,42 @@ class ViewerMulti extends React.Component {
tTrEndPts, tSfPeaks, editPeakSt, layoutSt,
sweepExtentSt, isUiNoBrushSt,
isHidden, cyclicvoltaSt,
- integationSt, mtplySt, axesUnitsSt,
+ integrationSt, mtplySt, axesUnitsSt,
+ uiSt,
} = this.props;
this.normChange(prevProps);
- let xxLabel = xLabel;
- let yyLabel = yLabel;
-
- if (axesUnitsSt) {
- const { curveIdx } = curveSt;
- const { axes } = axesUnitsSt;
- let selectedAxes = axes[curveIdx];
- if (!selectedAxes) {
- selectedAxes = { xUnit: '', yUnit: '' };
- }
- const { xUnit, yUnit } = selectedAxes;
- xxLabel = xUnit === '' ? xLabel : xUnit;
- yyLabel = yUnit === '' ? yLabel : yUnit;
- }
- if (cyclicvoltaSt && cyclicvoltaSt.useCurrentDensity) {
- const areaUnit = cyclicvoltaSt.areaUnit || 'cm²';
- const baseUnit = /mA/i.test(String(yyLabel)) ? 'mA' : 'A';
- yyLabel = `Current density in ${baseUnit}/${areaUnit}`;
- }
-
- const filterSeed = seed;
- const filterPeak = peak;
-
if (Format.isCyclicVoltaLayout(layoutSt)) {
this.handleResize();
}
+ const hasRelevantChange = prevProps.entities !== entities
+ || prevProps.curveSt !== curveSt
+ || prevProps.seed !== seed
+ || prevProps.peak !== peak
+ || prevProps.tTrEndPts !== tTrEndPts
+ || prevProps.tSfPeaks !== tSfPeaks
+ || prevProps.editPeakSt !== editPeakSt
+ || prevProps.layoutSt !== layoutSt
+ || prevProps.sweepExtentSt !== sweepExtentSt
+ || prevProps.isUiNoBrushSt !== isUiNoBrushSt
+ || prevProps.isHidden !== isHidden
+ || prevProps.cyclicvoltaSt !== cyclicvoltaSt
+ || prevProps.integrationSt !== integrationSt
+ || prevProps.mtplySt !== mtplySt
+ || prevProps.axesUnitsSt !== axesUnitsSt
+ || prevProps.uiSt !== uiSt
+ || prevProps.cLabel !== cLabel
+ || prevProps.xLabel !== xLabel
+ || prevProps.yLabel !== yLabel;
+ if (!hasRelevantChange) return;
+
+ const { xxLabel, yyLabel } = this.resolveAxisLabels(this.props);
this.focus.update({
entities,
curveSt,
- filterSeed,
- filterPeak,
+ filterSeed: seed,
+ filterPeak: peak,
tTrEndPts,
tSfPeaks,
editPeakSt,
@@ -153,12 +100,13 @@ class ViewerMulti extends React.Component {
sweepExtentSt,
isUiNoBrushSt,
cyclicvoltaSt,
- integationSt,
+ integrationSt,
mtplySt,
+ uiSt,
});
drawLabel(this.rootKlass, cLabel, xxLabel, yyLabel);
drawDisplay(this.rootKlass, isHidden);
- drawArrowOnCurve(this.rootKlass, isHidden);
+ drawArrowOnCurve(this.rootKlass, isHidden || !Format.isAIFLayout(layoutSt));
}
componentWillUnmount() {
@@ -208,6 +156,30 @@ class ViewerMulti extends React.Component {
}
}
+ resolveAxisLabels(props) {
+ const {
+ curveSt, xLabel, yLabel, axesUnitsSt, cyclicvoltaSt,
+ } = props;
+ let xxLabel = xLabel;
+ let yyLabel = yLabel;
+
+ if (axesUnitsSt) {
+ const { curveIdx } = curveSt;
+ const { axes } = axesUnitsSt;
+ const selectedAxes = axes[curveIdx] || { xUnit: '', yUnit: '' };
+ const { xUnit, yUnit } = selectedAxes;
+ xxLabel = xUnit === '' ? xLabel : xUnit;
+ yyLabel = yUnit === '' ? yLabel : yUnit;
+ }
+
+ if (cyclicvoltaSt && cyclicvoltaSt.useCurrentDensity) {
+ const areaUnit = cyclicvoltaSt.areaUnit || 'cm²';
+ const baseUnit = /mA/i.test(String(yyLabel)) ? 'mA' : 'A';
+ yyLabel = `Current density in ${baseUnit}/${areaUnit}`;
+ }
+ return { xxLabel, yyLabel };
+ }
+
normChange(prevProps) {
const { feature, resetAllAct, entities } = this.props;
const oldEntities = prevProps.entities;
@@ -219,11 +191,11 @@ class ViewerMulti extends React.Component {
renderChart(props, shouldReset) {
const {
curveSt,
- seed, peak, cLabel, xLabel, yLabel, feature,
+ seed, peak, cLabel, feature,
tTrEndPts, tSfPeaks, editPeakSt, layoutSt,
sweepExtentSt, isUiNoBrushSt,
isHidden, resetAllAct, cyclicvoltaSt,
- integationSt, mtplySt, axesUnitsSt,
+ integrationSt, mtplySt, uiSt,
entities, clickUiTargetAct, selectUiSweepAct, scrollUiWheelAct,
} = props;
@@ -235,23 +207,7 @@ class ViewerMulti extends React.Component {
resetAllAct(feature);
}
- let xxLabel = xLabel;
- let yyLabel = yLabel;
-
- if (axesUnitsSt) {
- const { curveIdx } = curveSt;
- const { axes } = axesUnitsSt;
- let selectedAxes = axes[curveIdx];
- if (!selectedAxes) {
- selectedAxes = { xUnit: '', yUnit: '' };
- }
- const { xUnit, yUnit } = selectedAxes;
- xxLabel = xUnit === '' ? xLabel : xUnit;
- yyLabel = yUnit === '' ? yLabel : yUnit;
- }
-
- const filterSeed = seed;
- const filterPeak = peak;
+ const { xxLabel, yyLabel } = this.resolveAxisLabels(props);
this.focus = new MultiFocus({
W: size.width,
@@ -265,8 +221,8 @@ class ViewerMulti extends React.Component {
drawMain(this.rootKlass, size.width, size.height);
this.focus.create({
curveSt,
- filterSeed,
- filterPeak,
+ filterSeed: seed,
+ filterPeak: peak,
tTrEndPts,
tSfPeaks,
editPeakSt,
@@ -274,12 +230,13 @@ class ViewerMulti extends React.Component {
sweepExtentSt,
isUiNoBrushSt,
cyclicvoltaSt,
- integationSt,
+ integrationSt,
mtplySt,
+ uiSt,
});
drawLabel(this.rootKlass, cLabel, xxLabel, yyLabel);
drawDisplay(this.rootKlass, isHidden);
- drawArrowOnCurve(this.rootKlass, isHidden);
+ drawArrowOnCurve(this.rootKlass, isHidden || !Format.isAIFLayout(layoutSt));
}
render() {
@@ -287,7 +244,7 @@ class ViewerMulti extends React.Component {
const isCyclicVolta = Format.isCyclicVoltaLayout(layoutSt);
return (
@@ -298,6 +255,7 @@ class ViewerMulti extends React.Component {
const mapStateToProps = (state, props) => (
{
curveSt: state.curve,
+ uiSt: state.ui,
seed: Topic2Seed(state, props),
peak: Feature2Peak(state, props),
tTrEndPts: ToThresEndPts(state, props),
@@ -308,7 +266,7 @@ const mapStateToProps = (state, props) => (
isUiNoBrushSt: LIST_NON_BRUSH_TYPES.indexOf(state.ui.sweepType) < 0,
cyclicvoltaSt: state.cyclicvolta,
maxminPeakSt: Feature2MaxMinPeak(state, props),
- integationSt: state.integration.present,
+ integrationSt: state.integration.present,
mtplySt: state.multiplicity.present,
axesUnitsSt: state.axesUnits,
}
@@ -328,6 +286,7 @@ const mapDispatchToProps = (dispatch) => (
ViewerMulti.propTypes = {
curveSt: PropTypes.object.isRequired,
+ uiSt: PropTypes.object.isRequired,
entities: PropTypes.array.isRequired,
seed: PropTypes.array.isRequired,
peak: PropTypes.array.isRequired,
@@ -338,7 +297,7 @@ ViewerMulti.propTypes = {
tSfPeaks: PropTypes.array.isRequired,
editPeakSt: PropTypes.object.isRequired,
layoutSt: PropTypes.string.isRequired,
- integationSt: PropTypes.object.isRequired,
+ integrationSt: PropTypes.object.isRequired,
mtplySt: PropTypes.object.isRequired,
sweepExtentSt: PropTypes.object.isRequired,
isUiNoBrushSt: PropTypes.bool.isRequired,
diff --git a/src/components/d3_multi/multi_focus.js b/src/components/d3_multi/multi_focus.js
index 22a76a34..6cf922c9 100644
--- a/src/components/d3_multi/multi_focus.js
+++ b/src/components/d3_multi/multi_focus.js
@@ -27,9 +27,10 @@ const d3 = require('d3');
class MultiFocus {
constructor(props) {
const {
- W, H, clickUiTargetAct, selectUiSweepAct, scrollUiWheelAct, entities,
+ W, H, clickUiTargetAct, selectUiSweepAct, scrollUiWheelAct, entities, uiSt,
} = props;
-
+ this.uiSt = uiSt;
+ this.graphIndex = uiSt?.zoom?.graphIndex;
this.entities = entities;
this.jcampIdx = 0;
this.isShowAllCurves = false;
@@ -110,7 +111,13 @@ class MultiFocus {
const sameLySt = prevLySt === this.layout;
const sameTePt = prevTePt === this.tTrEndPts.length;
const sameDtPk = prevDtPk === this.dataPks.length;
- const sameSfPk = JSON.stringify(prevSfPk) === JSON.stringify(this.tSfPeaks);
+ const sameSfPk = prevSfPk === this.tSfPeaks
+ || (
+ Array.isArray(prevSfPk)
+ && Array.isArray(this.tSfPeaks)
+ && prevSfPk.length === this.tSfPeaks.length
+ && prevSfPk.every((peak, idx) => peak === this.tSfPeaks[idx])
+ );
const sameData = prevData === this.data.length;
const sameYFactor = prevYFactor === this.yTransformFactor;
this.shouldUpdate = Object.assign(
@@ -271,6 +278,8 @@ class MultiFocus {
this.path.style('stroke', this.pathColor);
if (this.layout === LIST_LAYOUT.AIF) {
this.path.attr('marker-mid', 'url(#arrow-left)');
+ } else {
+ this.path.attr('marker-mid', null);
}
}
@@ -301,6 +310,8 @@ class MultiFocus {
path.attr('d', this.pathCall(data));
if (this.layout === LIST_LAYOUT.AIF && this.isShowAllCurves === true) {
path.attr('marker-mid', 'url(#arrow-left)');
+ } else {
+ path.attr('marker-mid', null);
}
});
return null;
@@ -603,13 +614,13 @@ class MultiFocus {
.on('click', (event, d) => this.onClickPecker(event, d));
}
- drawInteg(integationSt) {
+ drawInteg(integrationState) {
const {
sameXY, sameLySt, sameItSt, sameData,
} = this.shouldUpdate;
if (sameXY && sameLySt && sameItSt && sameData) return;
- const { integrations } = integationSt;
+ const { integrations } = integrationState;
const selectedIntegration = integrations[this.jcampIdx];
if (selectedIntegration === false || selectedIntegration === undefined) {
const itgs = [];
@@ -814,10 +825,18 @@ class MultiFocus {
return;
}
- const { stack, smExtext, shift } = selectedMulti;
- const mpys = stack;
+ const {
+ stack = [], smExtext = false, shift = 0,
+ } = selectedMulti || {};
+ const hasValidExtent = (extent) => (
+ extent
+ && Number.isFinite(extent.xL)
+ && Number.isFinite(extent.xU)
+ );
+ const mpys = stack.filter((m) => hasValidExtent(m?.xExtent));
const isDisable = Cfg.btnCmdMpy(this.layout);
- if (mpys === 0 || isDisable) return;
+ if (mpys.length === 0 || isDisable) return;
+ const activeExtent = hasValidExtent(smExtext) ? smExtext : mpys[0].xExtent;
// rescale for zoom
const { xt } = TfRescale(this);
@@ -835,7 +854,10 @@ class MultiFocus {
.remove();
let mPeaks = mpys.map((m) => {
const { peaks, xExtent } = m;
- return peaks.map((p) => Object.assign({}, p, { xExtent }));
+ const safePeaks = Array.isArray(peaks) ? peaks : [];
+ return safePeaks
+ .filter((p) => Number.isFinite(p?.x) && Number.isFinite(p?.y))
+ .map((p) => Object.assign({}, p, { xExtent }));
});
mPeaks = [].concat(...mPeaks);
const mpyp = this.tags.mpypPath.selectAll('path').data(mPeaks);
@@ -858,7 +880,7 @@ class MultiFocus {
const mpyColor = (d) => {
const { xL, xU } = d.xExtent;
- return (smExtext.xL === xL && smExtext.xU === xU) ? 'purple' : '#DA70D6';
+ return (activeExtent.xL === xL && activeExtent.xU === xU) ? 'purple' : '#DA70D6';
};
mpyb.enter()
@@ -1052,8 +1074,10 @@ class MultiFocus {
editPeakSt, layoutSt,
sweepExtentSt, isUiNoBrushSt,
cyclicvoltaSt,
- integationSt, mtplySt,
+ integrationSt, mtplySt, uiSt,
}) {
+ this.uiSt = uiSt;
+ this.graphIndex = uiSt?.zoom?.graphIndex;
this.svg = d3.select(this.rootKlass).select('.d3Svg');
MountMainFrame(this, 'focus');
MountClip(this);
@@ -1086,7 +1110,7 @@ class MultiFocus {
this.drawPeaks(editPeakSt);
this.drawRef();
this.drawPeckers();
- this.drawInteg(integationSt);
+ this.drawInteg(integrationSt);
this.drawMtply(mtplySt);
}
MountBrush(this, false, isUiNoBrushSt);
@@ -1098,10 +1122,12 @@ class MultiFocus {
filterSeed, filterPeak, tTrEndPts, tSfPeaks,
editPeakSt, layoutSt,
sweepExtentSt, isUiNoBrushSt, cyclicvoltaSt,
- integationSt, mtplySt,
+ integrationSt, mtplySt, uiSt,
}) {
+ this.uiSt = uiSt;
this.root = d3.select(this.rootKlass).selectAll('.focus-main');
this.scales = InitScale(this, this.reverseXAxis(layoutSt));
+ this.graphIndex = uiSt?.zoom?.graphIndex;
const { curveIdx, isShowAllCurve } = curveSt;
const jcampIdx = curveIdx;
@@ -1120,10 +1146,10 @@ class MultiFocus {
this.drawPeaks(editPeakSt);
this.drawRef();
this.drawPeckers();
- this.drawInteg(integationSt);
+ this.drawInteg(integrationSt);
this.drawMtply(mtplySt);
}
- MountBrush(this, false, isUiNoBrushSt);
+ MountBrush(this, false, isUiNoBrushSt, this.uiSt, this.graphIndex);
this.resetShouldUpdate(editPeakSt);
}
}
diff --git a/src/components/hplc_viewer.js b/src/components/hplc_viewer.js
new file mode 100644
index 00000000..6450884c
--- /dev/null
+++ b/src/components/hplc_viewer.js
@@ -0,0 +1,147 @@
+/* eslint-disable react/default-props-match-prop-types,
+react/require-default-props, react/no-unused-prop-types, react/jsx-boolean-value,
+prefer-object-spread */
+import React from 'react';
+import PropTypes from 'prop-types';
+import { connect } from 'react-redux';
+import { compose } from 'redux';
+import { withStyles } from '@mui/styles';
+import {
+ Grid,
+} from '@mui/material';
+
+import PanelViewer from './panel/index';
+import CmdBar from './cmd_bar/index';
+import ViewerLineRect from './d3_line_rect/index';
+import LcMsUvToolsBar from './lc_ms_uv_tools_bar';
+import { splitAndReindexEntities } from '../helpers/extractEntityLCMS';
+
+const styles = () => ({
+ root: {
+ flexGrow: 1,
+ },
+ appBar: {
+ backgroundColor: '#fff',
+ boxShadow: 'none',
+ },
+ tabLabel: {
+ fontSize: '14px',
+ },
+});
+
+class HPLCViewer extends React.Component { // eslint-disable-line
+ render() {
+ const {
+ classes, curveState, operations, entityFileNames,
+ entities, userManualLink, molSvg, theoryMass, integrationState, hplcMsState,
+ descriptions, canChangeDescription, onDescriptionChanged, editorOnly, forecast,
+ onLcmsPageRequest,
+ } = this.props;
+ if (!entities || entities.length === 0) return (
);
+ const { curveIdx } = curveState;
+ const entity = entities[curveIdx];
+ if (!entity) return (
);
+ const { feature, topic } = entity || {};
+ const { ticEntities, uvvisEntities, mzEntities } = splitAndReindexEntities(entities);
+ const displayFeature = feature || (entities[0]?.feature) || (entities[0]?.features?.[0]) || {};
+ const hasEdit = !!displayFeature?.data?.[0]?.x?.length;
+ const { integrations } = integrationState;
+ const currentIntegration = integrations[curveIdx];
+
+ return (
+
+ );
+ }
+}
+
+const mapStateToProps = (state) => (
+ {
+ curveState: state.curve,
+ entities: state.curve.listCurves,
+ integrationState: state.integration.present,
+ hplcMsState: state.hplcMs,
+ }
+);
+
+HPLCViewer.propTypes = {
+ classes: PropTypes.object.isRequired,
+ entityFileNames: PropTypes.array.isRequired,
+ molSvg: PropTypes.string.isRequired,
+ curveState: PropTypes.object.isRequired,
+ operations: PropTypes.array.isRequired,
+ forecast: PropTypes.object,
+ userManualLink: PropTypes.object,
+ entities: PropTypes.array,
+ theoryMass: PropTypes.string,
+ integrationState: PropTypes.object.isRequired,
+ hplcMsState: PropTypes.object.isRequired,
+ descriptions: PropTypes.array.isRequired,
+ canChangeDescription: PropTypes.bool.isRequired,
+ onDescriptionChanged: PropTypes.func,
+ onLcmsPageRequest: PropTypes.func,
+ editorOnly: PropTypes.bool.isRequired,
+};
+
+HPLCViewer.defaultProps = {
+ entityFileNames: [],
+ molSvg: '',
+ cLabel: '',
+ xLabel: '',
+ yLabel: '',
+ entities: [],
+ forecast: {},
+ onDescriptionChanged: () => {},
+ onLcmsPageRequest: null,
+};
+
+export default compose(
+ connect(mapStateToProps),
+ withStyles(styles),
+)(HPLCViewer);
diff --git a/src/components/lc_ms_uv_tools_bar.js b/src/components/lc_ms_uv_tools_bar.js
new file mode 100644
index 00000000..3d4fdedb
--- /dev/null
+++ b/src/components/lc_ms_uv_tools_bar.js
@@ -0,0 +1,166 @@
+/* eslint-disable no-mixed-operators, prefer-object-spread, react/function-component-definition */
+import React from 'react';
+import PropTypes from 'prop-types';
+import { connect } from 'react-redux';
+import { bindActionCreators, compose } from 'redux';
+import classNames from 'classnames';
+import withStyles from '@mui/styles/withStyles';
+import {
+ Tooltip,
+} from '@mui/material';
+import ZoomInOutlinedIcon from '@mui/icons-material/ZoomInOutlined';
+import FindReplaceOutlinedIcon from '@mui/icons-material/FindReplaceOutlined';
+import UndoIcon from '@mui/icons-material/Undo';
+import RedoIcon from '@mui/icons-material/Redo';
+
+import { MuButton, commonStyle, focusStyle } from './cmd_bar/common';
+import Integration from './cmd_bar/04_integration';
+import Peak from './cmd_bar/03_peak';
+import { setUiSweepType } from '../actions/ui';
+import { selectWavelength, uvvisUndo, uvvisRedo } from '../actions/hplc_ms';
+import { LIST_UI_SWEEP_TYPE } from '../constants/list_ui';
+import renderWavelengthSelect from '../features/lc-ms/ui/wavelengthSelect';
+
+const styles = () => (
+ Object.assign(
+ {},
+ commonStyle,
+ )
+);
+
+const zoomView = (classes, graphIndex, uiSt, zoomInAct) => {
+ const onSweepZoomIn = () => {
+ zoomInAct({
+ graphIndex,
+ sweepType: LIST_UI_SWEEP_TYPE.ZOOMIN,
+ });
+ };
+
+ const onSweepZoomReset = () => {
+ zoomInAct({
+ graphIndex,
+ sweepType: LIST_UI_SWEEP_TYPE.ZOOMRESET,
+ });
+ zoomInAct({
+ graphIndex,
+ sweepType: LIST_UI_SWEEP_TYPE.ZOOMIN,
+ });
+ };
+
+ const { zoom } = uiSt;
+ const { sweepTypes } = zoom;
+ const isZoomFocus = sweepTypes[graphIndex] === LIST_UI_SWEEP_TYPE.ZOOMIN;
+
+ return (
+
+ Zoom In}>
+
+
+
+
+
Reset Zoom}>
+
+
+
+
+
+ );
+};
+
+const wavelengthSelect = (classes, hplcMsSt, updateWavelengthAct) => (
+ renderWavelengthSelect(classes, hplcMsSt, updateWavelengthAct, {
+ labelId: 'lcms-select-wavelength-label',
+ label: 'Wavelength (nm)',
+ })
+);
+
+const LcMsUvToolsBar = ({
+ classes, uiSt, hplcMsSt, feature, zoomInAct, selectWavelengthAct,
+ uvvisUndoAct, uvvisRedoAct,
+}) => {
+ const handleWavelengthChange = (event) => {
+ selectWavelengthAct(event);
+ };
+ const hist = hplcMsSt?.uvvisEditHistory || { past: [], future: [] };
+ const canUndo = hist.past && hist.past.length > 0;
+ const canRedo = hist.future && hist.future.length > 0;
+
+ return (
+ <>
+ {zoomView(classes, 0, uiSt, zoomInAct)}
+ {wavelengthSelect(classes, hplcMsSt, handleWavelengthChange)}
+
+
+
+ Undo}>
+
uvvisUndoAct()}
+ >
+
+
+
+
Redo}>
+ uvvisRedoAct()}
+ >
+
+
+
+
+
+ );
+};
+
+const mapStateToProps = (state) => {
+ const { curveIdx, listCurves } = state.curve;
+ const entity = listCurves[curveIdx];
+ const displayFeature = entity?.feature
+ || (listCurves[0]?.feature)
+ || (listCurves[0]?.features?.[0])
+ || {};
+ return {
+ uiSt: state.ui,
+ hplcMsSt: state.hplcMs,
+ feature: displayFeature,
+ };
+};
+
+const mapDispatchToProps = (dispatch) => (
+ bindActionCreators({
+ zoomInAct: setUiSweepType,
+ selectWavelengthAct: selectWavelength,
+ uvvisUndoAct: uvvisUndo,
+ uvvisRedoAct: uvvisRedo,
+ }, dispatch)
+);
+
+LcMsUvToolsBar.propTypes = {
+ classes: PropTypes.object.isRequired,
+ uiSt: PropTypes.object.isRequired,
+ hplcMsSt: PropTypes.object.isRequired,
+ feature: PropTypes.object.isRequired,
+ zoomInAct: PropTypes.func.isRequired,
+ selectWavelengthAct: PropTypes.func.isRequired,
+ uvvisUndoAct: PropTypes.func.isRequired,
+ uvvisRedoAct: PropTypes.func.isRequired,
+};
+
+export default compose(
+ connect(mapStateToProps, mapDispatchToProps),
+ withStyles(styles),
+)(LcMsUvToolsBar);
diff --git a/src/components/multi_jcamps_viewer.js b/src/components/multi_jcamps_viewer.js
index 54f8264b..388e3793 100644
--- a/src/components/multi_jcamps_viewer.js
+++ b/src/components/multi_jcamps_viewer.js
@@ -84,6 +84,7 @@ class MultiJcampsViewer extends React.Component { // eslint-disable-line
classes, curveSt, operations, entityFileNames,
entities, userManualLink, molSvg, exactMass, layoutSt,
integrationSt, descriptions, canChangeDescription, onDescriptionChanged,
+ forecast, editorOnly,
} = this.props;
if (!entities || entities.length === 0) return (
);
@@ -94,6 +95,9 @@ class MultiJcampsViewer extends React.Component { // eslint-disable-line
const { feature, topic } = entity;
const { integrations } = integrationSt;
const currentIntegration = integrations[curveIdx];
+ const hasEdit = !!feature?.data?.[0]?.x?.length;
+ const xLabel = feature?.xUnit || '';
+ const yLabel = feature?.yUnit || '';
const isCyclicVolta = Format.isCyclicVoltaLayout(layoutSt);
@@ -101,8 +105,10 @@ class MultiJcampsViewer extends React.Component { // eslint-disable-line
@@ -112,8 +118,8 @@ class MultiJcampsViewer extends React.Component { // eslint-disable-line
@@ -138,6 +144,7 @@ class MultiJcampsViewer extends React.Component { // eslint-disable-line
subLayoutsInfo={seperatedSubLayouts}
integration={currentIntegration}
descriptions={descriptions}
+ editorOnly={editorOnly}
canChangeDescription={canChangeDescription}
onDescriptionChanged={onDescriptionChanged}
hideCyclicVolta={isCyclicVolta}
@@ -181,7 +188,9 @@ MultiJcampsViewer.propTypes = {
addNewCylicVoltaPairPeakAct: PropTypes.func.isRequired,
addCylicVoltaMaxPeakAct: PropTypes.func.isRequired,
addCylicVoltaMinPeakAct: PropTypes.func.isRequired,
- operations: PropTypes.func.isRequired,
+ operations: PropTypes.array.isRequired,
+ forecast: PropTypes.object,
+ editorOnly: PropTypes.bool,
userManualLink: PropTypes.object,
entities: PropTypes.array,
layoutSt: PropTypes.string.isRequired,
@@ -200,6 +209,8 @@ MultiJcampsViewer.defaultProps = {
xLabel: '',
yLabel: '',
entities: [],
+ forecast: {},
+ editorOnly: false,
descriptions: [],
canChangeDescription: false,
};
diff --git a/src/components/panel/compare.js b/src/components/panel/compare.js
index c890f125..45e9b51e 100644
--- a/src/components/panel/compare.js
+++ b/src/components/panel/compare.js
@@ -5,7 +5,6 @@ import PropTypes from 'prop-types';
import classNames from 'classnames';
import { connect } from 'react-redux';
import { bindActionCreators } from 'redux';
-import Dropzone from 'react-dropzone';
import {
Accordion, AccordionSummary, Table, TableBody, TableCell, TableRow,
@@ -135,38 +134,38 @@ const content = (classes, desc) => (
);
const inputOthers = (
- classes, jcampSt,
-) => {
- const { selectedIdx, jcamps } = jcampSt;
- const selectedJcamp = jcamps[selectedIdx];
- const { addOthersCb } = selectedJcamp;
-
- const fileName = '';
- const desc = fileName || msgDefault;
- const onDrop = (jcampFiles) => {
- if (!addOthersCb) return;
- addOthersCb({ jcamps: jcampFiles });
- };
-
- return (
-
- {
- ({ getRootProps, getInputProps }) => (
-
-
- { content(classes, desc) }
-
- )
+ classes, desc, onDropFiles, onFileChange, inputRef,
+) => (
+ inputRef.current?.click()}
+ onKeyDown={(event) => {
+ if (event.key === 'Enter' || event.key === ' ') {
+ event.preventDefault();
+ inputRef.current?.click();
}
-
- );
-};
+ }}
+ onDragOver={(event) => {
+ event.preventDefault();
+ }}
+ onDrop={(event) => {
+ event.preventDefault();
+ onDropFiles(event.dataTransfer?.files);
+ }}
+ >
+
+ { content(classes, desc) }
+
+);
const compareList = (
classes, jcampSt, rmOthersOneAct, toggleShowAct,
@@ -231,36 +230,56 @@ const compareList = (
const ComparePanel = ({
classes, expand, onExapnd, jcampSt,
rmOthersOneAct, toggleShowAct,
-}) => (
-
- }
- className={classNames(classes.panelSummary)}
+}) => {
+ const inputRef = React.useRef(null);
+ const { selectedIdx, jcamps } = jcampSt;
+ const selectedJcamp = jcamps[selectedIdx];
+ const { addOthersCb } = selectedJcamp;
+ const desc = msgDefault;
+ const onDropFiles = (filesLike) => {
+ if (!addOthersCb) return;
+ const droppedFiles = Array.from(filesLike || []);
+ if (droppedFiles.length === 0) return;
+ addOthersCb({ jcamps: droppedFiles });
+ };
+ const onFileChange = (event) => {
+ onDropFiles(event.target.files);
+ if (inputRef.current) {
+ inputRef.current.value = '';
+ }
+ };
+
+ return (
+
-
-
- Spectra Comparisons
-
-
-
-
- { inputOthers(classes, jcampSt) }
-
- {
- compareList(classes, jcampSt, rmOthersOneAct, toggleShowAct)
- }
-
-
-);
+ }
+ className={classNames(classes.panelSummary)}
+ >
+
+
+ Spectra Comparisons
+
+
+
+
+ { inputOthers(classes, desc, onDropFiles, onFileChange, inputRef) }
+
+ {
+ compareList(classes, jcampSt, rmOthersOneAct, toggleShowAct)
+ }
+
+
+ );
+};
const mapStateToProps = (state, props) => ( // eslint-disable-line
{
diff --git a/src/components/panel/cyclic_voltamery_data.js b/src/components/panel/cyclic_voltamery_data.js
index 9165eadc..441a7037 100644
--- a/src/components/panel/cyclic_voltamery_data.js
+++ b/src/components/panel/cyclic_voltamery_data.js
@@ -144,25 +144,25 @@ const styles = () => ({
});
const CyclicVoltammetryPanel = ({
- classes, cyclicVotaSt, feature,
+ classes, cyclicVoltaState, feature,
addNewPairPeakAct, setWorkWithMaxPeakAct, selectPairPeakAct, removePairPeakAct,
selectRefPeaksAct, sweepTypeSt, setUiSweepTypeAct, jcampIdx, userManualLink,
}) => {
const [isExpanded, setIsExpanded] = useState(false);
- const { spectraList } = cyclicVotaSt;
+ const { spectraList } = cyclicVoltaState;
const spectra = spectraList[jcampIdx];
let list = [];
if (spectra !== undefined) {
list = spectra.list;
}
- const formatCurrent = (y, feature, cyclicVotaSt) => {
+ const formatCurrent = (y, feature, cyclicVoltaState) => {
const baseY = feature && feature.yUnit ? String(feature.yUnit) : 'A';
const isMilli = /mA/i.test(baseY);
- const useDensity = cyclicVotaSt && cyclicVotaSt.useCurrentDensity;
+ const useDensity = cyclicVoltaState && cyclicVoltaState.useCurrentDensity;
- const rawArea = (cyclicVotaSt && cyclicVotaSt.areaValue === '' ? 1.0 : cyclicVotaSt?.areaValue) || 1.0;
- const areaUnit = (cyclicVotaSt && cyclicVotaSt.areaUnit) ? cyclicVotaSt.areaUnit : 'cm²';
+ const rawArea = (cyclicVoltaState && cyclicVoltaState.areaValue === '' ? 1.0 : cyclicVoltaState?.areaValue) || 1.0;
+ const areaUnit = (cyclicVoltaState && cyclicVoltaState.areaUnit) ? cyclicVoltaState.areaUnit : 'cm²';
const safeArea = rawArea > 0 ? rawArea : 1.0;
let val = y;
@@ -216,9 +216,9 @@ const CyclicVoltammetryPanel = ({
const rows = list.map((o, idx) => (
{
idx,
- max: o.max ? `E: ${Format.strNumberFixedLength(parseFloat(o.max.x), 3)} V,\nI: ${formatCurrent(o.max.y, feature, cyclicVotaSt)}` : 'nd',
- min: o.min ? `E: ${Format.strNumberFixedLength(parseFloat(o.min.x), 3)} V,\nI: ${formatCurrent(o.min.y, feature, cyclicVotaSt)}` : 'nd',
- pecker: o.pecker ? `${formatCurrent(o.pecker.y, feature, cyclicVotaSt)}` : 'nd',
+ max: o.max ? `E: ${Format.strNumberFixedLength(parseFloat(o.max.x), 3)} V,\nI: ${formatCurrent(o.max.y, feature, cyclicVoltaState)}` : 'nd',
+ min: o.min ? `E: ${Format.strNumberFixedLength(parseFloat(o.min.x), 3)} V,\nI: ${formatCurrent(o.min.y, feature, cyclicVoltaState)}` : 'nd',
+ pecker: o.pecker ? `${formatCurrent(o.pecker.y, feature, cyclicVoltaState)}` : 'nd',
delta: `${getDelta(o)} mV`,
ratio: getRatio(feature, o),
e12: (typeof o.e12 === 'number') ? `${Format.strNumberFixedLength(o.e12, 3)} V` : 'nd',
@@ -251,7 +251,7 @@ const CyclicVoltammetryPanel = ({
{' - '}
- Mode: {cyclicVotaSt.useCurrentDensity ? 'Current Density' : 'Current'}
+ Mode: {cyclicVoltaState.useCurrentDensity ? 'Current Density' : 'Current'}
WE-ECSA must be set when switching to Current Density.
@@ -460,7 +460,7 @@ https://doi.org/10.1021/ac60242a030
const mapStateToProps = (state, props) => ( // eslint-disable-line
{
- cyclicVotaSt: state.cyclicvolta,
+ cyclicVoltaState: state.cyclicvolta,
sweepTypeSt: state.ui.sweepType,
}
);
@@ -479,7 +479,7 @@ const mapDispatchToProps = (dispatch) => (
CyclicVoltammetryPanel.propTypes = {
classes: PropTypes.object.isRequired,
feature: PropTypes.object.isRequired,
- cyclicVotaSt: PropTypes.object.isRequired,
+ cyclicVoltaState: PropTypes.object.isRequired,
addNewPairPeakAct: PropTypes.func.isRequired,
setWorkWithMaxPeakAct: PropTypes.func.isRequired,
selectPairPeakAct: PropTypes.func.isRequired,
diff --git a/src/components/panel/graph_selection.js b/src/components/panel/graph_selection.js
index ab65afa2..3b655438 100644
--- a/src/components/panel/graph_selection.js
+++ b/src/components/panel/graph_selection.js
@@ -51,16 +51,18 @@ const GraphSelectionPanel = ({
entityFileNames, subLayoutsInfo, layoutSt,
selectCurveAct, toggleShowAllCurveAct,
}) => {
- let subLayoutValues = [];
- if (subLayoutsInfo) {
- subLayoutValues = Object.keys(subLayoutsInfo);
- }
+ const subLayoutValues = subLayoutsInfo ? Object.keys(subLayoutsInfo) : [];
const [selectedSubLayout, setSelectedSublayout] = useState(subLayoutValues[0]);
+ const resolvedSelectedSubLayout = subLayoutValues.includes(selectedSubLayout)
+ ? selectedSubLayout
+ : (subLayoutValues[0] || false);
useEffect(() => {
- setSelectedSublayout(subLayoutValues[0]);
- }, subLayoutValues);
+ if (resolvedSelectedSubLayout !== selectedSubLayout) {
+ setSelectedSublayout(resolvedSelectedSubLayout);
+ }
+ }, [subLayoutsInfo]);
if (!curveSt) {
return ();
@@ -84,22 +86,18 @@ const GraphSelectionPanel = ({
let itemsSubLayout = [];
if (selectedSubLayout && subLayoutValues.length > 1) {
- const subLayout = subLayoutsInfo[selectedSubLayout];
- try {
- itemsSubLayout = subLayout.map((spectra, idx) => {
- const spectraIdx = spectra.curveIdx;
- const { color } = spectra;
- let filename = '';
- if (entityFileNames && spectraIdx < entityFileNames.length) {
- filename = entityFileNames[spectraIdx];
- }
- return {
- name: `${idx + 1}.`, idx: spectraIdx, color, filename,
- };
- });
- } catch (e) {
- console.log(e); //eslint-disable-line
- }
+ const subLayout = subLayoutsInfo?.[resolvedSelectedSubLayout];
+ itemsSubLayout = Array.isArray(subLayout) ? subLayout.map((spectra, idx) => {
+ const spectraIdx = spectra.curveIdx;
+ const { color } = spectra;
+ let filename = '';
+ if (entityFileNames && spectraIdx < entityFileNames.length) {
+ filename = entityFileNames[spectraIdx];
+ }
+ return {
+ name: `${idx + 1}.`, idx: spectraIdx, color, filename,
+ };
+ }) : [];
}
const items = listCurves.map((spectra, idx) => {
@@ -128,7 +126,7 @@ const GraphSelectionPanel = ({
>
- Graph selection
+ Graph selections
@@ -146,9 +144,9 @@ const GraphSelectionPanel = ({
{
(subLayoutValues && subLayoutValues.length > 1) ? (
-
+
{
- subLayoutValues.map((subLayout, i) => {
+ subLayoutValues.map((subLayout) => {
let subLayoutName = '';
switch (subLayout.toUpperCase()) {
case 'G/MOL':
@@ -166,7 +164,7 @@ const GraphSelectionPanel = ({
default:
break;
}
- return ();
+ return ();
})
}
@@ -247,16 +245,21 @@ const mapDispatchToProps = (dispatch) => (
GraphSelectionPanel.propTypes = {
classes: PropTypes.object.isRequired,
- expand: PropTypes.bool.isRequired,
+ expand: PropTypes.bool,
layoutSt: PropTypes.string.isRequired,
- onExapnd: PropTypes.func.isRequired,
+ onExapnd: PropTypes.func,
+ onExpand: PropTypes.func,
curveSt: PropTypes.object.isRequired,
selectCurveAct: PropTypes.func.isRequired,
- entityFileNames: PropTypes.array.isRequired,
- subLayoutsInfo: PropTypes.array,
+ entityFileNames: PropTypes.array,
+ subLayoutsInfo: PropTypes.object,
toggleShowAllCurveAct: PropTypes.func.isRequired,
};
+GraphSelectionPanel.defaultProps = {
+ entityFileNames: [],
+};
+
export default connect(
mapStateToProps, mapDispatchToProps,
)(withStyles(styles)(GraphSelectionPanel));
diff --git a/src/components/panel/index.js b/src/components/panel/index.js
index 67e17697..7461dc40 100644
--- a/src/components/panel/index.js
+++ b/src/components/panel/index.js
@@ -1,9 +1,8 @@
-/* eslint-disable react/prop-types, react/require-default-props */
+/* eslint-disable react/prop-types, react/require-default-props, max-len */
import React from 'react';
import PropTypes from 'prop-types';
import classNames from 'classnames';
import { connect } from 'react-redux';
-import { bindActionCreators } from 'redux';
import {
createTheme, ThemeProvider, StyledEngineProvider,
@@ -18,6 +17,7 @@ import MultiplicityPanel from './multiplicity';
import CyclicVoltammetryPanel from './cyclic_voltamery_data';
import GraphSelectionPanel from './graph_selection';
import Cfg from '../../helpers/cfg';
+import Format from '../../helpers/format';
const theme = createTheme({
typography: {
@@ -50,7 +50,7 @@ class PanelViewer extends React.Component {
expand: 'info',
};
- this.onExapnd = this.onExapnd.bind(this);
+ this.onToggleExpand = this.onToggleExpand.bind(this);
this.handleDescriptionChanged = this.handleDescriptionChanged.bind(this);
}
@@ -61,7 +61,7 @@ class PanelViewer extends React.Component {
}
}
- onExapnd(input) {
+ onToggleExpand(input) {
const { expand } = this.state;
const nextExpand = input === expand ? '' : input;
this.setState({ expand: nextExpand });
@@ -72,17 +72,18 @@ class PanelViewer extends React.Component {
const {
classes, feature, integration, editorOnly, molSvg, descriptions, layoutSt,
canChangeDescription, jcampIdx, entityFileNames, curveSt, userManualLink,
- subLayoutsInfo, exactMass, hideCyclicVolta,
+ subLayoutsInfo, exactMass, entities,
+ hideCyclicVolta,
} = this.props;
- const onExapndInfo = () => this.onExapnd('info');
- const onExapndPeak = () => this.onExapnd('peak');
- const onExapndMpy = () => this.onExapnd('mpy');
- const onExapndCompare = () => this.onExapnd('compare');
- const onExapndCyclicVolta = () => this.onExapnd('cyclicvolta');
- const onExapndGraphSelection = () => this.onExapnd('graph');
-
+ const onExpandInfo = () => this.onToggleExpand('info');
+ const onExpandPeak = () => this.onToggleExpand('peak');
+ const onExpandMpy = () => this.onToggleExpand('mpy');
+ const onExpandCompare = () => this.onToggleExpand('compare');
+ const onExpandCyclicVolta = () => this.onToggleExpand('cyclicvolta');
+ const onExpandGraphSelection = () => this.onToggleExpand('graph');
const { listCurves } = curveSt;
- const hideGraphSelection = listCurves === false || listCurves === undefined;
+ const curveCount = Array.isArray(listCurves) ? listCurves.length : 0;
+ const hideGraphSelection = curveCount <= 1 || Format.isLCMsLayout(layoutSt);
return (
@@ -90,28 +91,29 @@ class PanelViewer extends React.Component {
- { hideGraphSelection ? null : }
+ { hideGraphSelection ? null : }
- { Cfg.hidePanelPeak(layoutSt) ? null : }
- { Cfg.hidePanelMpy(layoutSt) ? null : }
- { (Cfg.hidePanelCompare(layoutSt) || listCurves.length > 1) ? null : }
+ { Cfg.hidePanelPeak(layoutSt) ? null : }
+ { Cfg.hidePanelMpy(layoutSt) ? null : }
+ { (Cfg.hidePanelCompare(layoutSt) || curveCount > 1) ? null : }
{ (Cfg.hidePanelCyclicVolta(layoutSt) || hideCyclicVolta) ? null : (
)}
@@ -129,15 +131,10 @@ const mapStateToProps = (state, _) => ( // eslint-disable-line
}
);
-const mapDispatchToProps = (dispatch) => (
- bindActionCreators({
- }, dispatch)
-);
-
PanelViewer.propTypes = {
classes: PropTypes.object.isRequired,
feature: PropTypes.object.isRequired,
- integration: PropTypes.object.isRequired,
+ integration: PropTypes.object,
editorOnly: PropTypes.bool.isRequired,
molSvg: PropTypes.string.isRequired,
descriptions: PropTypes.array.isRequired,
@@ -150,8 +147,13 @@ PanelViewer.propTypes = {
subLayoutsInfo: PropTypes.object,
exactMass: PropTypes.string,
hideCyclicVolta: PropTypes.bool,
+ entities: PropTypes.array,
+};
+
+PanelViewer.defaultProps = {
+ integration: {},
};
export default connect( // eslint-disable-line
- mapStateToProps, mapDispatchToProps,
+ mapStateToProps, null,
)(withStyles(styles)(PanelViewer)); // eslint-disable-line
diff --git a/src/components/panel/info.js b/src/components/panel/info.js
index 568dc1ae..7baf1e1a 100644
--- a/src/components/panel/info.js
+++ b/src/components/panel/info.js
@@ -155,12 +155,9 @@ const handleDescriptionChanged = (content, delta, source, editor, onDescriptionC
onDescriptionChanged(normalizeQuillValue(content), delta, source, editor);
};
-const aucValue = (integration) => {
- if (!integration) {
- return '';
- }
+const aucValue = (integration, hplcMsSt) => {
const values = [];
- const stackIntegration = integration.stack;
+ const stackIntegration = integration?.stack;
if (Array.isArray(stackIntegration)) {
let sumVal = 0.0;
stackIntegration.forEach((inte) => {
@@ -178,7 +175,32 @@ const aucValue = (integration) => {
}
});
}
- return values.join(', ');
+
+ const spectraList = hplcMsSt?.uvvis?.spectraList || [];
+ const listWaveLength = hplcMsSt?.uvvis?.listWaveLength || [];
+
+ spectraList.forEach((spectrum, idx) => {
+ const wavelength = listWaveLength[idx];
+ const integrations = spectrum?.integrations || [];
+
+ if (integrations.length > 0) {
+ const sumArea = integrations.reduce(
+ (sum, integ) => sum + (integ.absoluteArea ?? integ.area ?? 0),
+ 0,
+ );
+
+ const integrationStrings = integrations.map((integ) => {
+ const rawArea = integ.absoluteArea ?? integ.area ?? 0;
+ const areaVal = rawArea.toFixed(2);
+ const percent = sumArea > 0 ? ((rawArea * 100) / sumArea).toFixed(2) : '0.00';
+ return `${areaVal} (${percent}%)`;
+ });
+
+ values.push(`[${wavelength} nm]: ${integrationStrings.join(', ')}`);
+ }
+ });
+
+ return values.join('\n');
};
const SECData = ({
@@ -219,8 +241,15 @@ const SECData = ({
SECData.propTypes = {
classes: PropTypes.object.isRequired,
layout: PropTypes.string.isRequired,
- detector: PropTypes.object.isRequired,
- secData: PropTypes.object.isRequired,
+ detector: PropTypes.oneOfType([
+ PropTypes.string,
+ PropTypes.object,
+ ]),
+ secData: PropTypes.object,
+};
+
+SECData.defaultProps = {
+ detector: '',
};
const DSCData = ({
@@ -257,15 +286,15 @@ const DSCData = ({
DSCData.propTypes = {
classes: PropTypes.object.isRequired,
layout: PropTypes.string.isRequired,
- dscMetaData: PropTypes.object.isRequired,
+ dscMetaData: PropTypes.object,
updateAction: PropTypes.func.isRequired,
};
const InfoPanel = ({
classes, expand, feature, integration, editorOnly, molSvg, descriptions,
layoutSt, simulationSt, shiftSt, curveSt, exactMass,
- onExapnd, canChangeDescription, onDescriptionChanged, detectorSt,
- metaSt, updateDSCMetaDataAct,
+ onExapnd, onExpand, canChangeDescription, onDescriptionChanged, detectorSt,
+ metaSt, updateDSCMetaDataAct, hplcMsSt, entities,
}) => {
if (!feature) return null;
const {
@@ -273,12 +302,19 @@ const InfoPanel = ({
} = feature;
const { dscMetaData } = metaSt;
const { curveIdx } = curveSt;
- const { curves } = detectorSt;
+ const { curves = [] } = detectorSt || {};
+ const currentEntity = Array.isArray(entities) ? entities[curveIdx] : null;
+ const entityTitle = currentEntity?.entity?.title
+ || currentEntity?.title
+ || currentEntity?.spectra?.[0]?.title
+ || currentEntity?.entity?.spectra?.[0]?.title
+ || '';
+ const displayTitle = title || entityTitle;
const getSelectedDetectorForCurve = (_detectorSt, targetCurveIdx) => {
const targetCurve = curves.find((curve) => curve.curveIdx === targetCurveIdx);
- return targetCurve ? targetCurve.selectedDetector.name : '';
+ return targetCurve?.selectedDetector?.name || '';
};
let selectedDetector = getSelectedDetectorForCurve(detectorSt, curveIdx);
@@ -305,7 +341,7 @@ const InfoPanel = ({
Title :
- { title }
+ { displayTitle }
{
Format.isNmrLayout(layoutSt)
@@ -422,6 +458,32 @@ const InfoPanel = ({
: null
}
+
+ Area under curve (AUC):
+
+
+
+ {aucValue(integration, hplcMsSt)
+ .split('\n')
+ .map((line, idx) => (
+
{line}
+ ))}
+
+