nmr-processing 3.3.4 → 5.0.0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/CHANGELOG.md +42 -0
- package/lib/assignment/get13CAssignments.d.ts +35 -0
- package/lib/assignment/get13CAssignments.js +54 -0
- package/lib/assignment/get13CAssignments.js.map +1 -0
- package/lib/assignment/get1HAssignments.d.ts +42 -0
- package/lib/assignment/get1HAssignments.js +55 -0
- package/lib/assignment/get1HAssignments.js.map +1 -0
- package/lib/assignment/utils/buildAssignments.d.ts +33 -0
- package/lib/assignment/utils/buildAssignments.js +93 -0
- package/lib/assignment/utils/buildAssignments.js.map +1 -0
- package/lib/assignment/utils/createMapPossibleAssignments.d.ts +15 -0
- package/lib/assignment/utils/createMapPossibleAssignments.js +51 -0
- package/lib/assignment/utils/createMapPossibleAssignments.js.map +1 -0
- package/lib/assignment/utils/exploreTreeRec.d.ts +22 -0
- package/lib/assignment/utils/exploreTreeRec.js +77 -0
- package/lib/assignment/utils/exploreTreeRec.js.map +1 -0
- package/lib/assignment/utils/generateID.d.ts +1 -0
- package/lib/assignment/utils/generateID.js +13 -0
- package/lib/assignment/utils/generateID.js.map +1 -0
- package/lib/assignment/utils/partialScore.d.ts +16 -0
- package/lib/assignment/utils/partialScore.js +91 -0
- package/lib/assignment/utils/partialScore.js.map +1 -0
- package/lib/index.d.ts +2 -5
- package/lib/index.js +2 -5
- package/lib/index.js.map +1 -1
- package/lib/peaks/peaksFilterImpurities.js +1 -1
- package/lib/peaks/peaksFilterImpurities.js.map +1 -1
- package/lib/peaks/peaksToRanges.js +11 -17
- package/lib/peaks/peaksToRanges.js.map +1 -1
- package/lib/peaks/util/determineRealTop.js +3 -2
- package/lib/peaks/util/determineRealTop.js.map +1 -1
- package/lib/peaks/util/jAnalyzer.js +33 -35
- package/lib/peaks/util/jAnalyzer.js.map +1 -1
- package/lib/ranges/rangesToXY.d.ts +2 -2
- package/lib/ranges/rangesToXY.js +10 -2
- package/lib/ranges/rangesToXY.js.map +1 -1
- package/lib/signals/signals2DToZ.d.ts +2 -2
- package/lib/signals/signalsToXY.d.ts +2 -2
- package/lib/signals/simulation/simulate1D.d.ts +4 -3
- package/lib/signals/simulation/simulate1D.js.map +1 -1
- package/lib/types/NMRPeak1D.d.ts +2 -9
- package/lib/types/NMRRange.d.ts +1 -0
- package/lib/types/NMRSignal1D.d.ts +1 -0
- package/lib/types/NMRSignal2D.d.ts +3 -4
- package/lib/types/NMRZone.d.ts +4 -3
- package/lib/xy/xyAutoPeaksPicking.d.ts +4 -60
- package/lib/xy/xyAutoPeaksPicking.js +3 -3
- package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib/xyz/xyzAutoPeaksPicking.js +4 -2
- package/lib/xyz/xyzAutoPeaksPicking.js.map +1 -1
- package/lib-esm/assignment/get13CAssignments.js +47 -0
- package/lib-esm/assignment/get13CAssignments.js.map +1 -0
- package/lib-esm/assignment/get1HAssignments.js +48 -0
- package/lib-esm/assignment/get1HAssignments.js.map +1 -0
- package/lib-esm/assignment/utils/buildAssignments.js +86 -0
- package/lib-esm/assignment/utils/buildAssignments.js.map +1 -0
- package/lib-esm/assignment/utils/createMapPossibleAssignments.js +47 -0
- package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +1 -0
- package/lib-esm/assignment/utils/exploreTreeRec.js +73 -0
- package/lib-esm/assignment/utils/exploreTreeRec.js.map +1 -0
- package/lib-esm/assignment/utils/generateID.js +10 -0
- package/lib-esm/assignment/utils/generateID.js.map +1 -0
- package/lib-esm/assignment/utils/partialScore.js +87 -0
- package/lib-esm/assignment/utils/partialScore.js.map +1 -0
- package/lib-esm/index.js +2 -5
- package/lib-esm/index.js.map +1 -1
- package/lib-esm/peaks/peaksFilterImpurities.js +1 -1
- package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
- package/lib-esm/peaks/peaksToRanges.js +11 -17
- package/lib-esm/peaks/peaksToRanges.js.map +1 -1
- package/lib-esm/peaks/util/determineRealTop.js +4 -3
- package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
- package/lib-esm/peaks/util/jAnalyzer.js +33 -35
- package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
- package/lib-esm/ranges/rangesToXY.js +10 -2
- package/lib-esm/ranges/rangesToXY.js.map +1 -1
- package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
- package/lib-esm/xy/xyAutoPeaksPicking.js +3 -3
- package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib-esm/xyz/xyzAutoPeaksPicking.js +4 -2
- package/lib-esm/xyz/xyzAutoPeaksPicking.js.map +1 -1
- package/package.json +4 -4
- package/src/assignment/get13CAssignments.ts +100 -0
- package/src/assignment/get1HAssignments.ts +116 -0
- package/src/assignment/utils/buildAssignments.ts +155 -0
- package/src/assignment/utils/createMapPossibleAssignments.ts +76 -0
- package/src/assignment/utils/exploreTreeRec.ts +138 -0
- package/src/assignment/utils/generateID.ts +11 -0
- package/src/assignment/utils/partialScore.ts +128 -0
- package/src/index.ts +3 -6
- package/src/peaks/peaksFilterImpurities.ts +1 -1
- package/src/peaks/peaksToRanges.ts +11 -17
- package/src/peaks/util/determineRealTop.ts +4 -6
- package/src/peaks/util/jAnalyzer.ts +34 -36
- package/src/ranges/rangesToXY.ts +14 -7
- package/src/signals/signals2DToZ.ts +2 -2
- package/src/signals/signalsToXY.ts +2 -2
- package/src/signals/simulation/simulate1D.ts +4 -3
- package/src/types/NMRPeak1D.ts +3 -9
- package/src/types/NMRRange.ts +1 -0
- package/src/types/NMRSignal1D.ts +1 -0
- package/src/types/NMRSignal2D.ts +4 -4
- package/src/types/NMRZone.ts +4 -3
- package/src/types/ml-spectra-processing/index.d.ts +8 -8
- package/src/types/ml-tree-set/index.d.ts +18 -0
- package/src/types/openchemlib-utils/index..d.ts +2 -2
- package/src/xy/xyAutoPeaksPicking.ts +19 -58
- package/src/xyz/xyzAutoPeaksPicking.ts +4 -2
- package/src/types/ml-gsd/index.d.ts +0 -164
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@@ -42,7 +42,7 @@ export default {
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signal.asymmetric = false;
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let P1, n2, maxFlagged;
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let k = 1;
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let
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let jCouplings = [];
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// Loop over the possible number of coupling contributing to the multiplet
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for (let n = 0; n < 9; n++) {
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// 1.2 Normalize. It makes a deep copy of the peaks before to modify them.
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@@ -76,17 +76,17 @@ export default {
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numbering[i][j] = k++;
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}
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}
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-
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jCouplings = []; // The array to store the detected j-coupling
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// 2.2 Set j = 1; J1 = P2 - P1. Flag components 1 and 2 as accounted for.
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let j = 1;
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-
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jCouplings.push(peaks[1].x - peaks[0].x);
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P1 = peaks[0].x;
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numbering[0].splice(0, 1); // Flagged
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numbering[1].splice(0, 1); // Flagged
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k = 1;
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let nFlagged = 2;
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maxFlagged = Math.pow(2, n) - 1;
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while (
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while (jCouplings.length < n && nFlagged < maxFlagged && k < peaks.length) {
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counter += 1;
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// 4.1. Increment j. Set k to the number of the first unflagged component.
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j++;
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}
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if (k < peaks.length) {
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// 4.2 Jj = Pk - P1.
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jCouplings.push(peaks[k].x - peaks[0].x);
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// Flag component k and, for each sum of the...
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numbering[k].splice(0, 1); // Flageed
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nFlagged++;
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for (let u = 2; u <= j; u++) {
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let jSum = 0;
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for (let i = 0; i < u; i++) {
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jSum +=
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jSum += jCouplings[i];
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}
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for (let i = 1; i < numbering.length; i++) {
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// Maybe 0.25 Hz is too much?
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}
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}
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// Calculate the ideal patter by using the extracted j-couplings
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let pattern = idealPattern(
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let pattern = idealPattern(jCouplings);
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// Compare the ideal pattern with the proposed intensities.
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// All the intensities have to match to accept the multiplet
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validPattern = true;
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}
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// If we found a valid pattern we should inform about the pattern.
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if (validPattern) {
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updateSignal(signal,
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updateSignal(signal, jCouplings);
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}
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}
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}
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* @private
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* update the signal
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* @param {*} signal
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* @param {*}
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* @param {*} jCouplings
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*/
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function updateSignal(signal,
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function updateSignal(signal, jCouplings) {
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// Update the limits of the signal
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let peaks = signal.peaksComp; // Always in Hz
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let nbPeaks = peaks.length;
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signal.startX = peaks[0].x / signal.observe - peaks[0].
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signal.startX = peaks[0].x / signal.observe - peaks[0].width;
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signal.stopX =
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peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].
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peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width;
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signal.integralData.from =
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peaks[0].x / signal.observe - peaks[0].
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peaks[0].x / signal.observe - peaks[0].width * 3;
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signal.integralData.to =
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peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].
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peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width * 3;
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// Compile the pattern and format the constant couplings
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signal.maskPattern = signal.mask2;
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signal.multiplicity = abstractPattern(signal,
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signal.multiplicity = abstractPattern(signal, jCouplings);
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signal.pattern = signal.multiplicity; // Our library depends on this parameter, but it is old
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}
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/**
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* Returns the multiplet in the compact format
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* @param {object} signal
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* @param {object}
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* @param {object} jCouplings
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* @return {String}
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* @private
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*/
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function abstractPattern(signal,
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function abstractPattern(signal, jCouplings) {
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let tol = 0.05;
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let pattern = '';
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let cont = 1;
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let newNmrJs = [];
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if (
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if (jCouplings && jCouplings.length > 0) {
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jCouplings.sort((a, b) => {
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return b - a;
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});
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for (let i = 0; i <
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if (Math.abs(
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for (let i = 0; i < jCouplings.length - 1; i++) {
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if (Math.abs(jCouplings[i] - jCouplings[i + 1]) < tol) {
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cont++;
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}
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else {
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newNmrJs.push({
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coupling: Math.abs(
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coupling: Math.abs(jCouplings[i]),
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multiplicity: patterns[cont],
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});
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pattern += patterns[cont];
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cont = 1;
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}
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}
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let index =
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let index = jCouplings.length - 1;
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newNmrJs.push({
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coupling: Math.abs(
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coupling: Math.abs(jCouplings[index]),
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multiplicity: patterns[cont],
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});
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pattern += patterns[cont];
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/**
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* This function creates an ideal pattern from the given J-couplings
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* @private
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* @param {Array}
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* @param {Array} jCouplings
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* @return {*[]}
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* @private
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*/
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function idealPattern(
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let hsum = Math.pow(2,
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function idealPattern(jCouplings) {
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let hsum = Math.pow(2, jCouplings.length);
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let pattern = [{ x: 0, intensity: hsum }];
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// To split the initial height
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for (const jc of
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for (const jc of jCouplings) {
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for (let j = pattern.length - 1; j >= 0; j--) {
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pattern.push({
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x: pattern[j].x + jc / 2,
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peaks[i] = {
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x: peak[jAxis] * newSignal.observe,
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intensity: peak[intensity],
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width: peak.shape.width,
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},
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width: peak.width,
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};
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}
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peaks[i].x /= peaks[i].intensity;
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peaks[i].width += peaks[i + 1].width;
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let diffR = Math.abs(peaks[right].x - cs);
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if (Math.abs(diffL - diffR) < maxError) {
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avgWidth = Math.min(peaks[left].width, peaks[right].width);
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peaks[left].intensity = peaks[right].intensity = avg;
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peaks[left].width = peaks[right].width = avgWidth;
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function getArea(peak) {
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return Math.abs(peak.intensity * peak.width * 1.57); // 1.772453851);
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//# sourceMappingURL=jAnalyzer.js.map
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1
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@@ -25,7 +25,15 @@ export function rangesToXY(ranges, options = {}) {
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|
|
25
25
|
};
|
|
26
26
|
let spectrum = new Float64Array(nbPoints);
|
|
27
27
|
for (const range of ranges) {
|
|
28
|
-
const { integration, signals } = range;
|
|
28
|
+
const { integration, signals = [] } = range;
|
|
29
|
+
const { multiplicity: rangeMulplicity = '' } = range;
|
|
30
|
+
if (rangeMulplicity === 'm' && signals.length < 1) {
|
|
31
|
+
const { from, to } = range;
|
|
32
|
+
signals.push({
|
|
33
|
+
delta: (from + to) / 2,
|
|
34
|
+
multiplicity: 'm',
|
|
35
|
+
});
|
|
36
|
+
}
|
|
29
37
|
let rangeSpectrum = new Float64Array(nbPoints);
|
|
30
38
|
for (const signal of signals) {
|
|
31
39
|
const { multiplicity } = signal;
|
|
@@ -89,8 +97,8 @@ function normalizeSpectrum(spectrum, signals, options = {}) {
|
|
|
89
97
|
return acc + integration;
|
|
90
98
|
}, 0), } = options;
|
|
91
99
|
const sum = spectrum.reduce((acc, element) => acc + element, 0);
|
|
92
|
-
const norma = (integration / sum) * 1e6;
|
|
93
100
|
if (sum !== 0) {
|
|
101
|
+
const norma = (integration / sum) * 1e6;
|
|
94
102
|
for (let i = 0; i < spectrum.length; i++) {
|
|
95
103
|
spectrum[i] *= norma;
|
|
96
104
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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@@ -32,14 +32,14 @@ function getPeakList(data, options) {
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32
32
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shape,
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33
33
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sgOptions,
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34
34
|
minMaxRatio,
|
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35
|
-
broadRatio,
|
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36
35
|
noiseLevel,
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37
36
|
smoothY,
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38
37
|
realTopDetection,
|
|
39
38
|
});
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|
40
39
|
if (broadWidth) {
|
|
41
|
-
peakList = joinBroadPeaks(peakList, {
|
|
42
|
-
|
|
40
|
+
peakList = joinBroadPeaks(data, peakList, {
|
|
41
|
+
broadRatio,
|
|
42
|
+
broadWidth,
|
|
43
43
|
shape,
|
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44
44
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optimization,
|
|
45
45
|
});
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@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,GAAG,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,QAAQ,CAAC;
|
|
1
|
+
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,GAAG,EAAE,cAAc,EAAE,aAAa,EAAE,MAAM,QAAQ,CAAC;AAO5D,OAAO,EACL,SAAS,EACT,aAAa,EACb,eAAe,GAChB,MAAM,uBAAuB,CAAC;AAqD/B,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,UAAqC,EAAE;IAEvC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,WAAW,GAAG,CAAC,EACf,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,YAAY,GAAG,KAAK,EACpB,SAAS,GAAG,EAAE,UAAU,EAAE,CAAC,EAAE,UAAU,EAAE,CAAC,EAAE,GAC7C,GAAG,OAAO,CAAC;IAEZ,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,SAAS,CAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAwB;QACxC,KAAK;QACL,UAAU;QACV,QAAQ;QACR,WAAW;QACX,SAAS;QACT,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,IAAI,KAAK,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;IAE9C,IAAI,YAAY,EAAE;QAChB,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;QAC5C,KAAK,CAAC,IAAI,CAAC,GAAG,gBAAgB,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC,CAAC;KACvD;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA4B;IAC7D,MAAM,EACJ,KAAK,EACL,UAAU,EACV,QAAQ,EACR,WAAW,EACX,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,IAAI,QAAQ,GAAG,GAAG,CAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,cAAc,CAAC,IAAI,EAAE,QAAQ,EAAE;YACxC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,IAAI,QAAQ,EAAE;QACZ,QAAQ,GAAG,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE;YACvC,KAAK;YACL,WAAW;YACX,YAAY;SACb,CAAC,CAAC;KACJ;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,gBAAgB,CAAC,IAAY,EAAE,OAA4B;IAClE,IAAI,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IACpB,IAAI,aAAa,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;IACpD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,aAAa,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC7C,aAAa,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;KAC9B;IAED,IAAI,QAAQ,GAAG,WAAW,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,aAAa,EAAE,EAAE,OAAO,CAAC,CAAC;IAE7D,KAAK,MAAM,IAAI,IAAI,QAAQ,EAAE;QAC3B,IAAI,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC;KACd;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,eAAe,CAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC"}
|
|
@@ -166,8 +166,10 @@ const createSignals2D = (peaks, options) => {
|
|
|
166
166
|
}
|
|
167
167
|
}
|
|
168
168
|
}
|
|
169
|
-
signal.x.
|
|
170
|
-
signal.y.
|
|
169
|
+
signal.x.from = minMax1[0];
|
|
170
|
+
signal.y.from = minMax2[0];
|
|
171
|
+
signal.x.to = minMax1[1];
|
|
172
|
+
signal.y.to = minMax2[1];
|
|
171
173
|
signal.x.delta /= sumZ;
|
|
172
174
|
signal.y.delta /= sumZ;
|
|
173
175
|
signal.peaks = peaks2D;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
|
1
|
+
{"version":3,"file":"xyzAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoPeaksPicking.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,MAAM,EAAE,MAAM,WAAW,CAAC;AACnC,OAAO,KAAK,WAAW,MAAM,uBAAuB,CAAC;AACrD,OAAO,KAAK,iBAAiB,MAAM,wBAAwB,CAAC;AAC5D,OAAO,gBAAgB,MAAM,sBAAsB,CAAC;AAEpD,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AAClE,OAAO,EAAE,SAAS,EAAE,MAAM,yBAAyB,CAAC;AAEpD,OAAO,KAAK,aAAa,MAAM,6BAA6B,CAAC;AAI7D,MAAM,WAAW,GAAG;IAClB,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;CAC5B,CAAC;AAkEF,MAAM,UAAU,mBAAmB,CACjC,WAAmB,EACnB,OAAmC;IAEnC,IAAI,EACF,SAAS,GAAG,EAAE,EACd,gBAAgB,GAAG,IAAI,EACvB,eAAe,GAAG,GAAG,EACrB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,EACnB,eAAe,GAAG,KAAK,EACvB,KAAK,GAAG,IAAI,EACZ,gBAAgB,GAAG,IAAI,EACvB,UAAU,GAAG,CAAC,EAAE,EAAE,EAAE,CAAC,EACrB,gBAAgB,GAAG,IAAI,EACvB,MAAM,EAAE,aAAa,GACtB,GAAG,OAAO,CAAC;IAEZ,IACE,CAAC,KAAK,CAAC,OAAO,CAAC,mBAAmB,CAAC;QACnC,CAAC,WAAW,CAAC,MAAM,CAAC,mBAAmB,CAAC,EACxC;QACA,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,eAAe,GAAG,eAAe,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,eAAe,CAAC,CAAC;IAExE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACvC,IAAI,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;IAExC,IAAI,YAAY,GAAG,SAAS,EAAE;QAC5B,WAAW,GAAG,OAAO,CAAC,WAAW,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,CAAC,CAAC;QACzD,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;QACnC,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;KACrC;IAED,IAAI,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAC7D,IAAI,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAE7D,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,YAAY,EAAE,WAAW,EAAE,EAAE;QACnE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,WAAW,CAAC,CAAC;QAC1C,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,QAAQ,EAAE,IAAI,EAAE,EAAE;YAC1C,IAAI,KAAK,GAAG,WAAW,GAAG,QAAQ,GAAG,IAAI,CAAC;YAC1C,YAAY,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;YAC/C,YAAY,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,8CAA8C;SACrF;KACF;IAED,MAAM,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC,SAAS,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC,WAAW,CAAC;IAEtE,IAAI,kBAAkB,GAAG,gBAAgB;QACvC,CAAC,CAAC,WAAW,CAAC,GAAG,CAAC,YAAY,EAAE,MAAM,EAAE;YACpC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC;QACJ,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,YAAY,EAAE,MAAM,EAAE;YACvC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;IAEP,IAAI,QAAQ,GAAG,iBAAiB,CAAC,iBAAiB,CAAC,YAAY,EAAE;QAC/D,YAAY;QACZ,YAAY,EAAE,kBAAkB;QAChC,IAAI,EAAE,YAAY;QAClB,IAAI,EAAE,QAAQ;QACd,OAAO,EAAE,eAAe;KACzB,CAAC,CAAC;IAEH,IAAI,KAAK,EAAE;QACT,sEAAsE;QACtE,QAAQ,GAAG,aAAa,CAAC,KAAK,CAAC,QAAQ,EAAE,gBAAgB,CAAC,CAAC;KAC5D;IAED,IAAI,OAAO,GAAG,eAAe,CAAC,QAAQ,EAAE;QACtC,KAAK,EAAE,YAAY;QACnB,KAAK,EAAE,QAAQ;QACf,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,YAAY;QACZ,YAAY;QACZ,UAAU;QACV,MAAM;QACN,mBAAmB;QACnB,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,eAAe,EAAE;QACnB,OAAO,GAAG,aAAa,CAAC,eAAe,CAAC,OAAO,CAAC,CAAC;KAClD;IAED,OAAO,OAAO,CAAC;AACjB,CAAC;AAsBD,MAAM,eAAe,GAAG,CAAC,KAAgB,EAAE,OAA+B,EAAE,EAAE;IAC5E,IAAI,EACF,KAAK,EACL,KAAK,EACL,YAAY,EACZ,YAAY,EACZ,mBAAmB,EACnB,UAAU,EACV,MAAM,EACN,gBAAgB,EAChB,IAAI,EACJ,IAAI,EACJ,IAAI,EACJ,IAAI,GACL,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE,QAAQ,CAAC,GAAG,MAAM,CAAC;IAClC,IAAI,CAAC,UAAU,EAAE,UAAU,CAAC,GAAG,UAAU,CAAC;IAC1C,IAAI,CAAC,iBAAiB,EAAE,iBAAiB,CAAC,GAAG,mBAAmB,CAAC;IAEjE,IAAI,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IACrC,IAAI,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAErC,IAAI,gBAAgB,EAAE;QACpB,KAAK,GAAG,gBAAgB,CAAC,KAAK,EAAE;YAC9B,KAAK;YACL,YAAY;YACZ,YAAY;YACZ,IAAI;YACJ,IAAI;YACJ,IAAI;YACJ,IAAI;SACL,CAAC,CAAC;KACJ;IAED,KAAK,IAAI,CAAC,GAAG,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,IAAI,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;QACxB,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1C,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,C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|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "nmr-processing",
|
|
3
|
-
"version": "
|
|
3
|
+
"version": "5.0.0",
|
|
4
4
|
"description": "Pure functions allowing to process NMR spectra.",
|
|
5
5
|
"main": "./lib/index.js",
|
|
6
6
|
"module": "./lib-esm/index.js",
|
|
@@ -73,18 +73,18 @@
|
|
|
73
73
|
"ml-array-rescale": "^1.3.6",
|
|
74
74
|
"ml-array-sequential-fill": "^1.1.7",
|
|
75
75
|
"ml-array-sum": "^1.1.5",
|
|
76
|
-
"ml-gsd": "^
|
|
76
|
+
"ml-gsd": "^9.0.1",
|
|
77
77
|
"ml-hclust": "^3.1.0",
|
|
78
78
|
"ml-levenberg-marquardt": "^3.1.1",
|
|
79
79
|
"ml-matrix": "^6.8.0",
|
|
80
80
|
"ml-matrix-convolution": "^1.0.0",
|
|
81
81
|
"ml-matrix-peaks-finder": "^1.0.0",
|
|
82
|
-
"ml-peak-shape-generator": "^
|
|
82
|
+
"ml-peak-shape-generator": "^3.0.3",
|
|
83
83
|
"ml-simple-clustering": "^0.1.0",
|
|
84
84
|
"ml-sparse-matrix": "^2.1.0",
|
|
85
85
|
"ml-spectra-processing": "^6.8.0",
|
|
86
86
|
"ml-tree-set": "^0.1.1",
|
|
87
87
|
"openchemlib-utils": "^1.5.1",
|
|
88
|
-
"spectrum-generator": "^
|
|
88
|
+
"spectrum-generator": "^6.0.1"
|
|
89
89
|
}
|
|
90
90
|
}
|
|
@@ -0,0 +1,100 @@
|
|
|
1
|
+
import { Molecule } from 'openchemlib';
|
|
2
|
+
import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
|
|
3
|
+
|
|
4
|
+
import { NMRRange, NMRRangeWithIntegration } from '..';
|
|
5
|
+
import {
|
|
6
|
+
predictCarbon,
|
|
7
|
+
PredictCarbonOptions,
|
|
8
|
+
} from '../prediction/predictCarbon';
|
|
9
|
+
import type { NMRSignal1D } from '../types/NMRSignal1D';
|
|
10
|
+
|
|
11
|
+
import type { NMRSignal1DWithAtomsAndDiaIDs, Targets } from './get1HAssignments';
|
|
12
|
+
import { RestrictionByCS, buildAssignments } from './utils/buildAssignments';
|
|
13
|
+
import generateID from './utils/generateID';
|
|
14
|
+
|
|
15
|
+
function checkAtomsAndDiaIDs(
|
|
16
|
+
signals: NMRSignal1D[],
|
|
17
|
+
): asserts signals is NMRSignal1DWithAtomsAndDiaIDs[] {
|
|
18
|
+
for (const signal of signals) {
|
|
19
|
+
if (!signal.atoms) throw new Error('signal has not atoms property');
|
|
20
|
+
if (!signal.diaIDs) throw new Error('signal has not diaIDs property');
|
|
21
|
+
if (!signal.nbAtoms) throw new Error('signal has not nbAtoms property');
|
|
22
|
+
}
|
|
23
|
+
}
|
|
24
|
+
|
|
25
|
+
function checkIntegration(ranges: NMRRange[]) {
|
|
26
|
+
for (let range of ranges) {
|
|
27
|
+
if (range.integration === undefined) range.integration = 0;
|
|
28
|
+
}
|
|
29
|
+
return ranges as NMRRangeWithIntegration[];
|
|
30
|
+
}
|
|
31
|
+
|
|
32
|
+
export interface Get13CAssignmentsOptions {
|
|
33
|
+
restrictionByCS?: Partial<RestrictionByCS>;
|
|
34
|
+
/**
|
|
35
|
+
* min score to accept an assignment
|
|
36
|
+
* @default 1
|
|
37
|
+
*/
|
|
38
|
+
minScore?: number;
|
|
39
|
+
/**
|
|
40
|
+
* maximal number of assignments to return
|
|
41
|
+
* @default 10
|
|
42
|
+
*/
|
|
43
|
+
maxSolutions?: number;
|
|
44
|
+
/**
|
|
45
|
+
* number of allowed unassignment signals
|
|
46
|
+
* @default 0
|
|
47
|
+
*/
|
|
48
|
+
nbAllowedUnAssigned?: number;
|
|
49
|
+
/**
|
|
50
|
+
* time limit in miliseconds to finish the assignment procedure.
|
|
51
|
+
* @default 6000
|
|
52
|
+
*/
|
|
53
|
+
timeout?: number;
|
|
54
|
+
/**
|
|
55
|
+
* prediction options
|
|
56
|
+
*/
|
|
57
|
+
predictionOptions?: PredictCarbonOptions;
|
|
58
|
+
}
|
|
59
|
+
|
|
60
|
+
export async function get13CAssignments(
|
|
61
|
+
ranges: NMRRange[],
|
|
62
|
+
molecule: Molecule,
|
|
63
|
+
options: Get13CAssignmentsOptions = {},
|
|
64
|
+
) {
|
|
65
|
+
let {
|
|
66
|
+
restrictionByCS = {},
|
|
67
|
+
minScore = 1,
|
|
68
|
+
maxSolutions = 10,
|
|
69
|
+
nbAllowedUnAssigned = 0,
|
|
70
|
+
timeout = 6000,
|
|
71
|
+
predictionOptions = {},
|
|
72
|
+
} = options;
|
|
73
|
+
|
|
74
|
+
if (!molecule) {
|
|
75
|
+
throw new Error('It is needed a OCL molecule instance to assign');
|
|
76
|
+
}
|
|
77
|
+
|
|
78
|
+
addDiastereotopicMissingChirality(molecule);
|
|
79
|
+
const { joinedSignals } = await predictCarbon(molecule, predictionOptions);
|
|
80
|
+
|
|
81
|
+
checkAtomsAndDiaIDs(joinedSignals);
|
|
82
|
+
const copyRanges = checkIntegration(ranges);
|
|
83
|
+
|
|
84
|
+
const targets: Targets = {};
|
|
85
|
+
for (const range of copyRanges) {
|
|
86
|
+
const { id = generateID() } = range;
|
|
87
|
+
targets[id] = JSON.parse(JSON.stringify(range));
|
|
88
|
+
}
|
|
89
|
+
|
|
90
|
+
return buildAssignments({
|
|
91
|
+
restrictionByCS,
|
|
92
|
+
timeout,
|
|
93
|
+
minScore,
|
|
94
|
+
nbAllowedUnAssigned,
|
|
95
|
+
maxSolutions,
|
|
96
|
+
targets,
|
|
97
|
+
joinedSignals,
|
|
98
|
+
useIntegrationRestriction: false,
|
|
99
|
+
});
|
|
100
|
+
}
|