nmr-processing 9.7.8 → 9.8.0

package/lib-esm/prediction/utils/predict2D.js

@@ -13,7 +13,7 @@ function checkFromTo(options) {
 export async function predict2D(molecule, options = {}) {
     checkFromTo(options);
     molecule.addImplicitHydrogens();
-    let { from, to, diaIDs, minLength = 0, maxLength, predictOptions = {}, predictions, predictor, joinDistance = { H: 0.05, C: 0.5 }, includeDiagonal = false, } = options;
+    const { from, to, diaIDs, minLength = 0, maxLength, predictOptions = {}, predictions, predictor, joinDistance = { H: 0.05, C: 0.5 }, includeDiagonal = false, } = options;
     const pathsInfo = getPathsInfo(molecule, {
         fromLabel: from,
         toLabel: to,
@@ -23,8 +23,8 @@ export async function predict2D(molecule, options = {}) {
     const groupedDiaIDS = diaIDs
         ? groupDiastereotopicAtomIDs(diaIDs, molecule)
         : getGroupedDiastereotopicAtomIDs(molecule);
-    let diaIDswithAtomInfo = [];
-    for (let diaID of groupedDiaIDS) {
+    const diaIDswithAtomInfo = [];
+    for (const diaID of groupedDiaIDS) {
         diaIDswithAtomInfo.push({
             ...diaID,
             pathInfo: JSON.parse(JSON.stringify(pathsInfo[diaID.atoms[0]])),
@@ -52,7 +52,7 @@ export async function predict2D(molecule, options = {}) {
             signalsByDiaID[axis][signal.diaIDs[0]] = signal;
         }
     }
-    let group = {};
+    const group = {};
     for (const diaID of diaIDswithAtomInfo) {
         const pathInfo = diaID.pathInfo;
         if (pathInfo.paths.length < 1)
@@ -63,7 +63,7 @@ export async function predict2D(molecule, options = {}) {
         for (const path of currentPaths) {
             if (!signalsByDiaID.y[pathsInfo[path.to].oclID])
                 continue;
-            let fromToDiaID = {
+            const fromToDiaID = {
                 x: pathInfo,
                 y: pathsInfo[path.to],
             };
@@ -71,10 +71,10 @@ export async function predict2D(molecule, options = {}) {
             if (key === `${pathInfo.oclID}-${pathInfo.oclID}` || group[key]) {
                 continue;
             }
-            let peak = { id: generateID(), z: 100 };
-            let signal = { id: generateID(), x: {}, y: {} };
-            for (let axis in fromToDiaID) {
-                let diaID = fromToDiaID[axis].oclID;
+            const peak = { id: generateID(), z: 100 };
+            const signal = { id: generateID(), x: {}, y: {} };
+            for (const axis in fromToDiaID) {
+                const diaID = fromToDiaID[axis].oclID;
                 peak[axis] = signalsByDiaID[axis][diaID].delta;
                 signal[axis].delta = signalsByDiaID[axis][diaID].delta;
                 signal[axis].diaIDs = [diaID];
@@ -101,11 +101,11 @@ export async function predict2D(molecule, options = {}) {
     };
 }
 function splitSignals(joinedSignals) {
-    let signals = [];
+    const signals = [];
     for (const signal of joinedSignals) {
         for (const xAtom of signal.x.atoms || []) {
             for (const yAtom of signal.y.atoms || []) {
-                let newSignal = JSON.parse(JSON.stringify(signal));
+                const newSignal = JSON.parse(JSON.stringify(signal));
                 newSignal.x.atoms = [xAtom];
                 newSignal.y.atoms = [yAtom];
                 signals.push(newSignal);
@@ -119,14 +119,14 @@ function addSelftCorrelation(group, options) {
     for (const atom of paths) {
         if (atom.paths.length < 1)
             continue;
-        let diaID = atom.oclID;
+        const diaID = atom.oclID;
         if (!signalsByDiaID.x[diaID])
             continue;
         if (group[`${diaID}-${diaID}`])
             continue;
-        let signal = { x: {}, y: {} };
-        let peak = { z: 1 };
-        for (let axis of ['x', 'y']) {
+        const signal = { x: {}, y: {} };
+        const peak = { z: 1 };
+        for (const axis of ['x', 'y']) {
             peak[axis] = signalsByDiaID[axis][diaID].delta;
             signal[axis].delta = signalsByDiaID[axis][diaID].delta;
             signal[axis].diaIDs = [diaID];
@@ -150,7 +150,7 @@ function createZones(signals, options) {
     deltas.mulColumn(1, 1 / (maxY - minY));
     const cutOff = Math.sqrt(Math.pow(joinDistance[from] / (maxX - minX), 2) +
         Math.pow(joinDistance[to] / (maxY - minY), 2));
-    let hClusters = agnes(deltas.to2DArray(), { method: 'centroid' });
+    const hClusters = agnes(deltas.to2DArray(), { method: 'centroid' });
     const clusters = splitClusters([hClusters], cutOff);
     const zones = [];
     for (const cluster of clusters) {
@@ -192,7 +192,7 @@ function fromTo(signals, options) {
     };
 }
 function splitClusters(clusters, maxDistance) {
-    let originalLength = clusters.length;
+    const originalLength = clusters.length;
     for (let i = 0; i < clusters.length; i++) {
         const cluster = clusters[i];
         if (cluster.height > maxDistance) {

package/lib-esm/prediction/utils/predict2D.js.map

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package/lib-esm/prediction/utils/queryByHOSE.js

@@ -11,7 +11,7 @@ export function queryByHose(diaIDs, db, options) {
             }
         }
         for (const atomNumber of element.atoms) {
-            let atom = {
+            const atom = {
                 diaIDs: [element.oclID],
                 delta: res ? res[0] : null,
                 atoms: [atomNumber],

package/lib-esm/prediction/utils/queryByHOSE.js.map

@@ -1 +1 @@
-{"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":"AAkBA,MAAM,UAAU,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,IAAI,IAAI,GAAG;gBACT,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI;gBAC1B,KAAK,EAAE,CAAC,UAAU,CAAC;gBACnB,OAAO,EAAE,CAAC;gBACV,KAAK;gBACL,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC;oBACnB,CAAC,CAAC;wBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;wBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;wBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;qBACX;oBACH,CAAC,CAAC,SAAS;aAChB,CAAC;YACF,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC"}
+{"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":"AAkBA,MAAM,UAAU,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,MAAM,IAAI,GAAG;gBACX,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI;gBAC1B,KAAK,EAAE,CAAC,UAAU,CAAC;gBACnB,OAAO,EAAE,CAAC;gBACV,KAAK;gBACL,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC;oBACnB,CAAC,CAAC;wBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;wBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;wBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;qBACX;oBACH,CAAC,CAAC,SAAS;aAChB,CAAC;YACF,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC"}

package/lib-esm/ranges/markSolventSignal.js

@@ -1,17 +1,17 @@
 import { v4 as generateID } from '@lukeed/uuid';
-import { addIDs } from '../assignment/utils/getAssignment/checkIDs';
+import { addIDs } from '../assignment/utils/generalAssignment/checkIDs';
 import { detectSignals } from '../peaks/peaksToRanges';
 import { solventSuppression } from '../peaks/solventSuppression';
 import { cloneArray } from '../utilities/clone';
 export function markSolventPeaks(input, solventSignals, options = {}) {
     const { frequency = 400 } = options;
     const ranges = addIDs(cloneArray(input));
-    let peakList = [];
+    const peakList = [];
     for (const range of ranges) {
         const rangeID = range.id;
         for (const signal of range.signals || []) {
             const signalID = signal.id;
-            for (let peak of signal.peaks || []) {
+            for (const peak of signal.peaks || []) {
                 peakList.push({
                     ...peak,
                     rangeID,
@@ -24,15 +24,15 @@ export function markSolventPeaks(input, solventSignals, options = {}) {
         markSolventPeaks: true,
     });
     const signalsWithSolvent = getSignalIDsWithSolvent(peaks);
-    for (let range of ranges) {
+    for (const range of ranges) {
         if (!range.signals)
             continue;
-        for (let signal of range.signals) {
+        for (const signal of range.signals) {
             if (!signalsWithSolvent.includes(signal.id))
                 continue;
             const signalPeaks = [];
             const solventSignalPeaks = [];
-            for (let peak of peaks) {
+            for (const peak of peaks) {
                 if (peak.signalID === signal.id) {
                     const { signalID, rangeID, ...newPeak } = peak;
                     if (peak.kind === 'solvent') {
@@ -68,7 +68,7 @@ export function markSolventPeaks(input, solventSignals, options = {}) {
 }
 function getSignalIDsWithSolvent(solventPeaks) {
     const uniqueSignalID = new Set();
-    for (let peak of solventPeaks) {
+    for (const peak of solventPeaks) {
         if (peak.kind !== 'solvent')
             continue;
         uniqueSignalID.add(peak.signalID);
@@ -77,7 +77,7 @@ function getSignalIDsWithSolvent(solventPeaks) {
 }
 function adaptSignals(signals) {
     const newSignals = [];
-    for (let signal of signals) {
+    for (const signal of signals) {
         const signalResult = {
             id: generateID(),
             delta: signal.delta,

package/lib-esm/ranges/markSolventSignal.js.map

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package/lib-esm/ranges/rangesToACS.js

@@ -86,7 +86,7 @@ function pushDelta(range, acsRanges, options) {
         range.signals = range.signals.filter((signal) => !uselessKind(signal.kind, options.filter));
     }
     if (range.signals && range.signals.length > 0) {
-        let signals = range.signals;
+        const signals = range.signals;
         if (signals.length > 1) {
             if (options.ascending === true) {
                 signals.sort((a, b) => {
@@ -96,7 +96,7 @@ function pushDelta(range, acsRanges, options) {
             strings += `${Math.min(...fromTo).toFixed(options.nbDecimalDelta)}-${Math.max(...fromTo).toFixed(options.nbDecimalDelta)}`;
             strings += ` (${getIntegral(range, options)}`;
             if (signals.some((signal) => signal.multiplicity || (signal.js && signal.js.length > 0))) {
-                for (let signal of signals) {
+                for (const signal of signals) {
                     parenthesis = [];
                     if (signal.delta !== undefined) {
                         strings = appendSeparator(strings);
@@ -150,14 +150,14 @@ function getIntegral(range, options) {
     return integration;
 }
 function pushIntegral(range, parenthesis, options) {
-    let integration = getIntegral(range, options);
+    const integration = getIntegral(range, options);
     if (integration.length > 0)
         parenthesis.push(integration);
 }
 function pushmultiplicityFromSignal(signal, parenthesis) {
     let multiplicity = signal.multiplicity;
     if (!multiplicity) {
-        let joinedCouplings = signalJoinCouplings(signal, {
+        const joinedCouplings = signalJoinCouplings(signal, {
             acsFormat: true,
             tolerance: 0.05,
             ignoreDiaIDs: true,
@@ -209,8 +209,8 @@ function pushCoupling(signal, parenthesis, options) {
         signal.js.sort((a, b) => {
             return b.coupling - a.coupling;
         });
-        let values = [];
-        for (let j of signal.js) {
+        const values = [];
+        for (const j of signal.js) {
             if (j.coupling !== undefined) {
                 values.push(j.coupling.toFixed(options.nbDecimalJ));
             }

package/lib-esm/ranges/rangesToACS.js.map

@@ -1 +1 @@
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package/lib-esm/ranges/rangesToXY.js

@@ -2,7 +2,7 @@ import { xSequentialFill } from 'ml-spectra-processing';
 import { SpectrumGenerator } from 'spectrum-generator';
 import { hackSignalsToXY } from '../signals/hackSignalsToXY';
 function checkForSignals(ranges) {
-    for (let range of ranges) {
+    for (const range of ranges) {
         if (!range.signals)
             throw new Error('range has not signals');
     }
@@ -17,7 +17,7 @@ const defaultFromTo = (nucleus = '') => {
 };
 export function rangesToXY(ranges, options = {}) {
     checkForSignals(ranges);
-    let { frequency = 400, lineWidth = 1, nbPoints = 16 * 1024, shape = { kind: 'gaussian' }, } = options;
+    const { frequency = 400, lineWidth = 1, nbPoints = 16 * 1024, shape = { kind: 'gaussian' }, } = options;
     const addSpectrum = (a, b) => {
         for (let i = 0; i < nbPoints; i++) {
             a[i] += b[i];
@@ -32,7 +32,7 @@ export function rangesToXY(ranges, options = {}) {
         lineWidth,
         frequency,
     };
-    let spectrum = new Float64Array(nbPoints);
+    const spectrum = new Float64Array(nbPoints);
     for (const range of ranges) {
         const { integration, signals = [] } = range;
         const { multiplicity: rangeMulplicity = '' } = range;
@@ -43,10 +43,10 @@ export function rangesToXY(ranges, options = {}) {
                 multiplicity: 'm',
             });
         }
-        let rangeSpectrum = new Float64Array(nbPoints);
+        const rangeSpectrum = new Float64Array(nbPoints);
         for (const signal of signals) {
             const { multiplicity } = signal;
-            let signalSpectrum = multiplicity === 'm' || multiplicity === 'b' || multiplicity === 'br s'
+            const signalSpectrum = multiplicity === 'm' || multiplicity === 'b' || multiplicity === 'br s'
                 ? broadPeakOrMultipletSpectrum([signal], spectrumOptions).y
                 : hackSignalsToXY([signal], spectrumOptions).y;
             normalizeSpectrum(signalSpectrum, [signal]);
@@ -66,7 +66,7 @@ function broadPeakOrMultipletSpectrum(signals, options = {}) {
     const { lineWidth, frequency } = options;
     const spectrumGenerator = new SpectrumGenerator(options);
     const broadWidth = (lineWidth * 3) / frequency;
-    for (let signal of signals) {
+    for (const signal of signals) {
         const { multiplicity, delta, integration = 1 } = signal;
         if (multiplicity === 'b' || multiplicity === 'br s') {
             spectrumGenerator.addPeak({

package/lib-esm/ranges/rangesToXY.js.map

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package/lib-esm/signal/signalJoinCouplings.js

@@ -30,9 +30,9 @@ function groupJCouplings(signal, comparator, options) {
     const { tolerance, acsFormat } = options;
     signal.js.sort((a, b) => b.coupling - a.coupling);
     let currentGroup = [signal.js[0]];
-    let groups = [currentGroup];
+    const groups = [currentGroup];
     for (let i = 1; i < signal.js.length; i++) {
-        let currentJ = signal.js[i];
+        const currentJ = signal.js[i];
         if (comparator(currentGroup[currentGroup.length - 1], currentJ, tolerance)) {
             currentGroup.push(currentJ);
         }
@@ -42,7 +42,7 @@ function groupJCouplings(signal, comparator, options) {
         }
     }
     signal.js = [];
-    for (let group of groups) {
+    for (const group of groups) {
         let multiplicity = '';
         try {
             multiplicity = joinPatterns(group
@@ -53,21 +53,21 @@ function groupJCouplings(signal, comparator, options) {
             signal.js.push(...group);
             continue;
         }
-        let coupling = xSum(group.map((group) => group.coupling)) / group.length;
-        let atoms = distinctValues(group
+        const coupling = xSum(group.map((group) => group.coupling)) / group.length;
+        const atoms = distinctValues(group
             .filter((group) => group.atoms)
             .map((group) => group.atoms)
             .flat());
-        let assignment = distinctValues(group
+        const assignment = distinctValues(group
             .filter((group) => group.assignment)
             .map((group) => group.assignment)
             .flat()).join(' ');
-        let diaIDs = distinctValues(group
+        const diaIDs = distinctValues(group
             .filter((group) => group.diaIDs)
             .map((group) => group.diaIDs)
             .flat());
-        let distances = distinctValues(group.map((group) => group.pathLength));
-        let newJ = {
+        const distances = distinctValues(group.map((group) => group.pathLength));
+        const newJ = {
             coupling,
             multiplicity,
         };

package/lib-esm/signal/signalJoinCouplings.js.map

@@ -1 +1 @@
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+{"version":3,"file":"signalJoinCouplings.js","sourceRoot":"","sources":["../../src/signal/signalJoinCouplings.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,IAAI,EAAE,MAAM,uBAAuB,CAAC;AAE7C,OAAO,EAAE,YAAY,EAAE,MAAM,8BAA8B,CAAC;AA6B5D,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAAqB,EACrB,CAAqB,EACrB,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;IACvD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AAEF,MAAM,YAAY,GAAG,CAAC,CAAY,EAAE,CAAY,EAAE,SAAiB,EAAE,EAAE,CACrE,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,GAAG,SAAS,CAAC;AAEhD,MAAM,cAAc,GAAG,CACrB,CAAqB,EACrB,CAAqB,EACrB,SAAiB,EACjB,EAAE,CAAC,0BAA0B,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,IAAI,YAAY,CAAC,CAAC,EAAE,CAAC,EAAE,SAAS,CAAC,CAAC;AAE7E;;;;GAIG;AACH,MAAM,UAAU,mBAAmB,CACjC,MAAmB,EACnB,UAAsC,EAAE;IAExC,MAAM,EAAE,SAAS,GAAG,IAAI,EAAE,YAAY,GAAG,KAAK,EAAE,SAAS,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAE9E,IAAI,CAAC,MAAM,CAAC,EAAE,IAAI,MAAM,CAAC,EAAE,CAAC,MAAM,GAAG,CAAC;QAAE,OAAO,MAAM,CAAC;IAEtD,IAAI,YAAY,EAAE;QAChB,OAAO,CAAC,MAAM,CAAC,CAAC;QAChB,OAAO,eAAe,CAAC,MAAM,EAAE,YAAY,EAAE,EAAE,SAAS,EAAE,SAAS,EAAE,CAAC,CAAC;KACxE;SAAM;QACL,eAAe,CAAC,MAAM,CAAC,CAAC;QACxB,OAAO,eAAe,CAAC,MAAM,EAAE,cAAc,EAAE,EAAE,SAAS,EAAE,SAAS,EAAE,CAAC,CAAC;KAC1E;AACH,CAAC;AAED,SAAS,eAAe,CACtB,MAAuB,EACvB,UAAe,EACf,OAAmD;IAEnD,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IACzC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;IAElD,IAAI,YAAY,GAAG,CAAC,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC;IAClC,MAAM,MAAM,GAAG,CAAC,YAAY,CAAC,CAAC;IAC9B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACzC,MAAM,QAAQ,GAAG,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;QAC9B,IACE,UAAU,CAAC,YAAY,CAAC,YAAY,CAAC,MAAM,GAAG,CAAC,CAAC,EAAE,QAAQ,EAAE,SAAS,CAAC,EACtE;YACA,YAAY,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;SAC7B;aAAM;YACL,YAAY,GAAG,CAAC,QAAQ,CAAC,CAAC;YAC1B,MAAM,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;SAC3B;KACF;IAED,MAAM,CAAC,EAAE,GAAG,EAAE,CAAC;IACf,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,IAAI,YAAY,GAAG,EAAE,CAAC;QACtB,IAAI;YACF,YAAY,GAAG,YAAY,CACzB,KAAK;iBACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAC;iBACrC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAa,EACjD,EAAE,SAAS,EAAE,CACd,CAAC;SACH;QAAC,MAAM;YACN,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,GAAG,KAAK,CAAC,CAAC;YACzB,SAAS;SACV;QAED,MAAM,QAAQ,GAAG,IAAI,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAC,CAAC,GAAG,KAAK,CAAC,MAAM,CAAC;QAC3E,MAAM,KAAK,GAAG,cAAc,CAC1B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC9B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,KAAK,CAAC;aAC3B,IAAI,EAAc,CACV,CAAC;QAEd,MAAM,UAAU,GAAG,cAAc,CAC/B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aACnC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAC;aAChC,IAAI,EAAc,CACtB,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAEZ,MAAM,MAAM,GAAG,cAAc,CAC3B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC/B,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,MAAM,CAAC;aAC5B,IAAI,EAAc,CACV,CAAC;QAEd,MAAM,SAAS,GAAG,cAAc,CAC9B,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAa,CACvC,CAAC;QAEd,MAAM,IAAI,GAAc;YACtB,QAAQ;YACR,YAAY;SACb,CAAC;QAEF,IAAI,MAAM,CAAC,MAAM,KAAK,CAAC;YAAE,IAAI,CAAC,MAAM,GAAG,MAAM,CAAC;QAC9C,IAAI,SAAS,CAAC,MAAM,KAAK,CAAC,IAAI,SAAS,CAAC,CAAC,CAAC;YAAE,IAAI,CAAC,UAAU,GAAG,SAAS,CAAC,CAAC,CAAC,CAAC;QAC3E,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,UAAU,GAAG,UAAU,CAAC;QACxD,IAAI,KAAK,CAAC,MAAM,GAAG,CAAC;YAAE,IAAI,CAAC,KAAK,GAAG,KAAK,CAAC;QACzC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;KACtB;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,cAAc,CAAC,KAA0B;IAChD,MAAM,cAAc,GAAG,IAAI,GAAG,EAAE,CAAC;IACjC,KAAK,MAAM,OAAO,IAAI,KAAK,EAAE;QAC3B,cAAc,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC;KAC7B;IAED,OAAO,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;AACpC,CAAC;AAED,SAAS,eAAe,CACtB,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;IACnD,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;QACjC,IAAI,CAAC,SAAS,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;KAC/D;AACH,CAAC;AAED,SAAS,OAAO,CAAC,MAAmB;IAClC,IAAI,CAAC,MAAM,CAAC,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;AACrD,CAAC"}

package/lib-esm/signal/signalMultiplicityPattern.js

@@ -4,10 +4,10 @@ import { selectACSPattern } from '../utilities/selectACSPattern';
  * @param {*} signal
  */
 export function signalMultiplicityPattern(signal, options) {
-    let js = signal.js;
+    const js = signal.js;
     let pattern = '';
     if (js && js.length > 0) {
-        for (let coupling of js) {
+        for (const coupling of js) {
             const { multiplicity = '' } = coupling;
             pattern += options?.acsFormat
                 ? selectACSPattern(multiplicity)

package/lib-esm/signal/signalMultiplicityPattern.js.map

@@ -1 +1 @@
-{"version":3,"file":"signalMultiplicityPattern.js","sourceRoot":"","sources":["../../src/signal/signalMultiplicityPattern.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE;;;GAGG;AAEH,MAAM,UAAU,yBAAyB,CACvC,MAAmB,EACnB,OAAiC;IAEjC,IAAI,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC;IACnB,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,IAAI,EAAE,IAAI,EAAE,CAAC,MAAM,GAAG,CAAC,EAAE;QACvB,KAAK,IAAI,QAAQ,IAAI,EAAE,EAAE;YACvB,MAAM,EAAE,YAAY,GAAG,EAAE,EAAE,GAAG,QAAQ,CAAC;YACvC,OAAO,IAAI,OAAO,EAAE,SAAS;gBAC3B,CAAC,CAAC,gBAAgB,CAAC,YAAY,CAAC;gBAChC,CAAC,CAAC,YAAY,CAAC;SAClB;KACF;SAAM,IAAI,MAAM,CAAC,KAAK,EAAE;QACvB,OAAO,GAAG,EAAE,CAAC;KACd;SAAM;QACL,OAAO,GAAG,GAAG,CAAC;KACf;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
+{"version":3,"file":"signalMultiplicityPattern.js","sourceRoot":"","sources":["../../src/signal/signalMultiplicityPattern.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE;;;GAGG;AAEH,MAAM,UAAU,yBAAyB,CACvC,MAAmB,EACnB,OAAiC;IAEjC,MAAM,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC;IACrB,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,IAAI,EAAE,IAAI,EAAE,CAAC,MAAM,GAAG,CAAC,EAAE;QACvB,KAAK,MAAM,QAAQ,IAAI,EAAE,EAAE;YACzB,MAAM,EAAE,YAAY,GAAG,EAAE,EAAE,GAAG,QAAQ,CAAC;YACvC,OAAO,IAAI,OAAO,EAAE,SAAS;gBAC3B,CAAC,CAAC,gBAAgB,CAAC,YAAY,CAAC;gBAChC,CAAC,CAAC,YAAY,CAAC;SAClB;KACF;SAAM,IAAI,MAAM,CAAC,KAAK,EAAE;QACvB,OAAO,GAAG,EAAE,CAAC;KACd;SAAM;QACL,OAAO,GAAG,GAAG,CAAC;KACf;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}

package/lib-esm/signals/addDummySignals.js

@@ -1,6 +1,6 @@
 import { couplingPatterns } from '../constants/couplingPatterns';
 export function addDummySignals(signals) {
-    let newSignals = JSON.parse(JSON.stringify(signals));
+    const newSignals = JSON.parse(JSON.stringify(signals));
     let nextAtomToAssign = signals.reduce((nextAtomToAssign, signal) => {
         const { atoms = [] } = signal;
         return Math.max(...atoms) > nextAtomToAssign
@@ -9,7 +9,7 @@ export function addDummySignals(signals) {
     }, 0) + 1;
     signals.forEach((signal, s) => {
         const { js: jCouplings = [], atoms: signalAssignment = [nextAtomToAssign++], } = signal;
-        let { newCouplings, tempSignals } = checkCouplings(jCouplings, signalAssignment, nextAtomToAssign + signals.length);
+        const { newCouplings, tempSignals } = checkCouplings(jCouplings, signalAssignment, nextAtomToAssign + signals.length);
         if (tempSignals.length > 0)
             newSignals.push(...tempSignals);
         newSignals[s].js = newCouplings;
@@ -18,12 +18,12 @@ export function addDummySignals(signals) {
     return newSignals.sort((a, b) => a.delta - b.delta);
 }
 function checkCouplings(jCouplings, signalAssignment, nextAtomToAssign) {
-    let tempSignals = [];
+    const tempSignals = [];
     const newCouplings = jCouplings.reduce((newCouplings, jCoupling) => {
         const { atoms = [], multiplicity, coupling } = jCoupling;
         if (atoms.length === 0) {
             if (coupling && multiplicity) {
-                let tempCouplings = [];
+                const tempCouplings = [];
                 const nbLinks = couplingPatterns.indexOf(multiplicity);
                 for (let i = 0; i < nbLinks; i++) {
                     nextAtomToAssign++;

package/lib-esm/signals/addDummySignals.js.map

@@ -1 +1 @@
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package/lib-esm/signals/hackSignalsToXY.js

@@ -5,7 +5,7 @@ import { signalsToXY } from './signalsToXY';
  * @param signals Array of signals with assigned or unassigned couplings.
  */
 export function hackSignalsToXY(signals, options = {}) {
-    let newSignals = addDummySignals(signals);
+    const newSignals = addDummySignals(signals);
     return signalsToXY(newSignals, options);
 }
 //# sourceMappingURL=hackSignalsToXY.js.map

package/lib-esm/signals/hackSignalsToXY.js.map

@@ -1 +1 @@
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package/lib-esm/signals/optimization/getInternalSignals.js

@@ -5,7 +5,7 @@ import { signalsToPointXY } from './signalsToPointXY';
 const properties = ['init', 'min', 'max', 'gradientDifference'];
 export function getInternalSignals(data, signals, minMaxY, options) {
     let index = 0;
-    let internalSignals = [];
+    const internalSignals = [];
     const { shape: shapeAsOption = { kind: 'gaussian' }, baseline: shiftValue = minMaxY.min, lineWidth = 1, frequency, } = options;
     const normalizedSignals = normalizeSignals({
         signals,
@@ -47,13 +47,13 @@ export function getInternalSignals(data, signals, minMaxY, options) {
         for (const jCoupling of signal.js || []) {
             for (const property of properties) {
                 const parameter = 'coupling';
-                let generalParameterValue = options?.parameters?.[parameter]?.[property];
+                const generalParameterValue = options?.parameters?.[parameter]?.[property];
                 if (generalParameterValue) {
                     if (typeof generalParameterValue === 'number') {
                         propertiesValues[property].push(getNormalizedValue(generalParameterValue, parameter, property, minMaxY, frequency, options.baseline));
                     }
                     else {
-                        let value = generalParameterValue({ jCoupling });
+                        const value = generalParameterValue({ jCoupling });
                         propertiesValues[property].push(getNormalizedValue(value, parameter, property, minMaxY, frequency, options.baseline));
                     }
                 }
@@ -103,18 +103,18 @@ function normalizeSignals(options) {
 function getPropertyValue(options) {
     const { signal, frequency, parameter, property, minMaxY, shapeFct } = options;
     // check if the property is specified in the signal
-    let propertyValue = signal?.parameters?.[parameter]?.[property];
+    const propertyValue = signal?.parameters?.[parameter]?.[property];
     if (propertyValue) {
         return getNormalizedValue(propertyValue, parameter, property, minMaxY, frequency, options.baseline);
     }
     // check if there are some global option, it could be a number or a callback
-    let generalParameterValue = options?.parameters?.[parameter]?.[property];
+    const generalParameterValue = options?.parameters?.[parameter]?.[property];
     if (generalParameterValue) {
         if (typeof generalParameterValue === 'number') {
             return getNormalizedValue(generalParameterValue, parameter, property, minMaxY, frequency, options.baseline);
         }
         else {
-            let value = generalParameterValue(signal);
+            const value = generalParameterValue(signal);
             return getNormalizedValue(value, parameter, property, minMaxY, frequency, options.baseline);
         }
     }