nmr-processing 3.4.0 → 6.0.0
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/lib/assignment/get13CAssignments.js.map +1 -1
- package/lib/assignment/utils/buildAssignments.js +0 -1
- package/lib/assignment/utils/buildAssignments.js.map +1 -1
- package/lib/assignment/utils/createMapPossibleAssignments.js +0 -1
- package/lib/assignment/utils/createMapPossibleAssignments.js.map +1 -1
- package/lib/constants/couplingValues.js.map +1 -1
- package/lib/index.d.ts +1 -1
- package/lib/index.js +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.d.ts +2 -2
- package/lib/peaks/util/determineRealTop.js +3 -2
- package/lib/peaks/util/determineRealTop.js.map +1 -1
- package/lib/peaks/util/jAnalyzer.js +12 -13
- package/lib/peaks/util/jAnalyzer.js.map +1 -1
- package/lib/peaks/util/peakOptimizer.d.ts +2 -2
- package/lib/peaks/util/peakOptimizer.js.map +1 -1
- package/lib/prediction/predictAll.js +1 -1
- package/lib/prediction/predictAll.js.map +1 -1
- package/lib/prediction/predictHSQC.js.map +1 -1
- package/lib/prediction/predictProton.js +1 -1
- package/lib/prediction/predictProton.js.map +1 -1
- package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib/prediction/utils/getNuclei.js +1 -1
- package/lib/prediction/utils/getNuclei.js.map +1 -1
- package/lib/prediction/utils/getPredictions.d.ts +2 -2
- package/lib/prediction/utils/queryByHOSE.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/signal/signalJoinCouplings.d.ts +1 -1
- package/lib/signal/signalJoinCouplings.js +3 -3
- package/lib/signal/signalJoinCouplings.js.map +1 -1
- package/lib/signals/signalsJoin.d.ts +1 -1
- package/lib/signals/signalsJoin.js +7 -7
- package/lib/signals/signalsJoin.js.map +1 -1
- 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/signals/simulation/splitSpinSystem.js.map +1 -1
- package/lib/types/NMRPeak1D.d.ts +2 -9
- package/lib/types/NMRSignal2D.d.ts +6 -6
- package/lib/types/NMRZone.d.ts +3 -7
- package/lib/types/jcoupling.d.ts +1 -1
- package/lib/types/modules/nmr-parser.d.ts +11 -0
- package/lib/types/modules/nmr-parser.js +2 -0
- package/lib/types/modules/nmr-parser.js.map +1 -0
- package/lib/types/prediction1D.d.ts +2 -2
- package/lib/utilities/joinPatterns.js.map +1 -1
- 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.d.ts → xyzAutoZonesPicking.d.ts} +2 -2
- package/lib/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +38 -24
- package/lib/xyz/xyzAutoZonesPicking.js.map +1 -0
- package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
- package/lib-esm/assignment/get13CAssignments.js.map +1 -1
- package/lib-esm/assignment/utils/buildAssignments.js +0 -1
- package/lib-esm/assignment/utils/buildAssignments.js.map +1 -1
- package/lib-esm/assignment/utils/createMapPossibleAssignments.js +0 -1
- package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +1 -1
- package/lib-esm/constants/couplingValues.js.map +1 -1
- package/lib-esm/index.js +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 +12 -13
- package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
- package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
- package/lib-esm/prediction/predictAll.js +1 -1
- package/lib-esm/prediction/predictAll.js.map +1 -1
- package/lib-esm/prediction/predictHSQC.js.map +1 -1
- package/lib-esm/prediction/predictProton.js +1 -1
- package/lib-esm/prediction/predictProton.js.map +1 -1
- package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
- package/lib-esm/prediction/utils/getNuclei.js +1 -1
- package/lib-esm/prediction/utils/getNuclei.js.map +1 -1
- package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
- package/lib-esm/ranges/rangesToXY.js +10 -2
- package/lib-esm/ranges/rangesToXY.js.map +1 -1
- package/lib-esm/signal/signalJoinCouplings.js +3 -3
- package/lib-esm/signal/signalJoinCouplings.js.map +1 -1
- package/lib-esm/signals/signalsJoin.js +7 -7
- package/lib-esm/signals/signalsJoin.js.map +1 -1
- package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
- package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
- package/lib-esm/types/modules/nmr-parser.js +2 -0
- package/lib-esm/types/modules/nmr-parser.js.map +1 -0
- package/lib-esm/utilities/joinPatterns.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 → xyzAutoZonesPicking.js} +36 -22
- package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -0
- package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
- package/package.json +19 -16
- package/src/assignment/get13CAssignments.ts +4 -1
- package/src/assignment/utils/buildAssignments.ts +2 -5
- package/src/assignment/utils/createMapPossibleAssignments.ts +4 -2
- package/src/constants/couplingValues.ts +1 -1
- package/src/index.ts +1 -1
- package/src/peaks/peaksFilterImpurities.ts +1 -1
- package/src/peaks/peaksToRanges.ts +11 -17
- package/src/peaks/util/determineRealTop.ts +6 -9
- package/src/peaks/util/jAnalyzer.ts +14 -16
- package/src/peaks/util/peakOptimizer.ts +4 -3
- package/src/prediction/predictAll.ts +5 -5
- package/src/prediction/predictHSQC.ts +4 -1
- package/src/prediction/predictProton.ts +1 -1
- package/src/prediction/utils/getFilteredIDiaIDs.ts +1 -2
- package/src/prediction/utils/getNuclei.ts +3 -3
- package/src/prediction/utils/getPredictions.ts +3 -3
- package/src/prediction/utils/queryByHOSE.ts +1 -1
- package/src/ranges/rangesToXY.ts +12 -5
- package/src/signal/signalJoinCouplings.ts +3 -3
- package/src/signals/signalsJoin.ts +7 -7
- package/src/signals/signalsToXY.ts +3 -3
- package/src/signals/simulation/simulate1D.ts +4 -3
- package/src/signals/simulation/splitSpinSystem.ts +10 -2
- package/src/types/NMRPeak1D.ts +3 -9
- package/src/types/NMRSignal2D.ts +7 -7
- package/src/types/NMRZone.ts +6 -6
- package/src/types/dataStructure.ts +1 -1
- package/src/types/jcoupling.ts +1 -1
- package/src/types/ml-matrix-peaks-finder/index.d.ts +2 -2
- package/src/types/ml-simple-clustering/index.d.ts +1 -1
- package/src/types/ml-spectra-processing/index.d.ts +8 -2
- package/src/types/modules/nmr-parser.ts +17 -0
- package/src/types/openchemlib-utils/index..d.ts +17 -6
- package/src/types/prediction1D.ts +2 -2
- package/src/utilities/joinPatterns.ts +0 -1
- package/src/xy/xyAutoPeaksPicking.ts +19 -58
- package/src/xyz/{xyzAutoPeaksPicking.ts → xyzAutoZonesPicking.ts} +40 -24
- package/src/xyz/xyzJResAnalyzer.ts +4 -4
- package/CHANGELOG.md +0 -543
- package/lib/types/MPFPeak.d.ts +0 -9
- package/lib/types/MPFPeak.js +0 -3
- package/lib/types/MPFPeak.js.map +0 -1
- package/lib/xyz/xyzAutoPeaksPicking.js.map +0 -1
- package/lib-esm/types/MPFPeak.js +0 -2
- package/lib-esm/types/MPFPeak.js.map +0 -1
- package/lib-esm/xyz/xyzAutoPeaksPicking.js.map +0 -1
- package/src/types/MPFPeak.ts +0 -9
- package/src/types/ml-gsd/index.d.ts +0 -164
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import type { Molecule } from
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import type { Prediction1D } from
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import type { Molecule } from 'openchemlib';
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import type { Prediction1D } from '../../types/prediction1D';
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import type { Predictions, PredictOptions, Predictors } from './predict2D';
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export declare function getPredictions(key: string, molecule: Molecule, predictOptions: PredictOptions, predictor?: Predictors, predictions?: Predictions): Promise<Prediction1D | undefined>;
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@@ -1 +1 @@
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-
{"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":";;;AAkBA,SAAgB,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,
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{"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":";;;AAkBA,SAAgB,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,EAAE,KAAK;gBACZ,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;AAxCD,kCAwCC"}
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import type {
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import type { Shape1D } from 'ml-peak-shape-generator';
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import type { NMRRange } from '../types/NMRRange';
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export interface RangeToXYOptions {
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/**
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* options of signals.
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* @default { kind: 'gaussian' }
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*/
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shape:
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shape: Shape1D;
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}
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export declare function rangesToXY(ranges: NMRRange[], options?: any): {
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package/lib/ranges/rangesToXY.js
CHANGED
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};
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let spectrum = new Float64Array(nbPoints);
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for (const range of ranges) {
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const { integration, signals } = range;
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const { integration, signals = [] } = range;
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const { multiplicity: rangeMulplicity = '' } = range;
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if (rangeMulplicity === 'm' && signals.length < 1) {
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const { from, to } = range;
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signals.push({
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delta: (from + to) / 2,
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multiplicity: 'm',
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});
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}
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let rangeSpectrum = new Float64Array(nbPoints);
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for (const signal of signals) {
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const { multiplicity } = signal;
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return acc + integration;
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}, 0), } = options;
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const sum = spectrum.reduce((acc, element) => acc + element, 0);
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const norma = (integration / sum) * 1e6;
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const norma = (integration / sum) * 1e6;
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for (let i = 0; i < spectrum.length; i++) {
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spectrum[i] *= norma;
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}
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{"version":3,"file":"rangesToXY.js","sourceRoot":"","sources":["../../src/ranges/rangesToXY.ts"],"names":[],"mappings":";;;;;;AACA,wFAA2D;
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@@ -14,6 +14,6 @@ export interface SignalJoinCouplingsOptions {
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/**
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* Join couplings smaller than a define tolerance.
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* The resulting coupling should be an average of the existing one.
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* If
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+
* If pathLength is specified and is not always the same this property will be removed.
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*/
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export declare function signalJoinCouplings(signal: NMRSignal1D, options?: SignalJoinCouplingsOptions): NMRSignal1D;
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@@ -17,7 +17,7 @@ const takeCareDiaIDs = (a, b, tolerance) => localeCompareJcouplingKeys(a, b) ===
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/**
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* Join couplings smaller than a define tolerance.
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* The resulting coupling should be an average of the existing one.
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-
* If
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+
* If pathLength is specified and is not always the same this property will be removed.
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*/
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function signalJoinCouplings(signal, options = {}) {
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const { tolerance = 0.05, ignoreDiaIDs = false } = options;
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@@ -62,7 +62,7 @@ function groupJCouplings(signal, comparator, tolerance) {
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.filter((group) => group.diaIDs)
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.map((group) => group.diaIDs)
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.flat());
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-
let distances = distinctValues(group.map((group) => group.
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+
let distances = distinctValues(group.map((group) => group.pathLength));
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let multiplicity = (0, joinPatterns_1.joinPatterns)(group
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.filter((group) => group.multiplicity)
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.map((group) => group.multiplicity));
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@@ -73,7 +73,7 @@ function groupJCouplings(signal, comparator, tolerance) {
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if (diaIDs.length === 1)
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newJ.diaIDs = diaIDs;
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if (distances.length === 1 && distances[0])
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-
newJ.
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+
newJ.pathLength = distances[0];
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|
if (assignment.length > 0)
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newJ.assignment = assignment;
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79
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if (atoms.length > 0)
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@@ -1 +1 @@
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1
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-
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|
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1
|
+
{"version":3,"file":"signalJoinCouplings.js","sourceRoot":"","sources":["../../src/signal/signalJoinCouplings.ts"],"names":[],"mappings":";;;;;;AAAA,gEAA+B;AAK/B,4DAAyD;AAqBzD,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,SAAgB,mBAAmB,CACjC,MAAmB,EACnB,UAAsC,EAAE;IAExC,MAAM,EAAE,SAAS,GAAG,IAAI,EAAE,YAAY,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAE3D,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,SAAS,CAAC,CAAC;KACzD;SAAM;QACL,eAAe,CAAC,MAAM,CAAC,CAAC;QACxB,OAAO,eAAe,CAAC,MAAM,EAAE,cAAc,EAAE,SAAS,CAAC,CAAC;KAC3D;AACH,CAAC;AAfD,kDAeC;AAED,SAAS,eAAe,CACtB,MAAuB,EACvB,UAAe,EACf,SAAiB;IAEjB,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,IAAI,MAAM,GAAG,CAAC,YAAY,CAAC,CAAC;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACzC,IAAI,QAAQ,GAAG,MAAM,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;QAC5B,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,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,QAAQ,GAAG,IAAA,sBAAG,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,QAAQ,CAAC,CAAC,GAAG,KAAK,CAAC,MAAM,CAAC;QACxE,IAAI,KAAK,GAAG,cAAc,CACxB,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,IAAI,UAAU,GAAG,cAAc,CAC7B,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,IAAI,MAAM,GAAG,cAAc,CACzB,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,IAAI,SAAS,GAAG,cAAc,CAC5B,KAAK,CAAC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,UAAU,CAAa,CACvC,CAAC;QAEd,IAAI,YAAY,GAAG,IAAA,2BAAY,EAC7B,KAAK;aACF,MAAM,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAC;aACrC,GAAG,CAAC,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,YAAY,CAAa,CAClD,CAAC;QAEF,IAAI,IAAI,GAAc;YACpB,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"}
|
|
@@ -9,7 +9,7 @@ export interface SignalsJoinOptions {
|
|
|
9
9
|
*/
|
|
10
10
|
joinCouplings?: SignalJoinCouplingsOptions;
|
|
11
11
|
}
|
|
12
|
-
declare type JcouplingFromPrediction = MakeMandatory<Jcoupling, 'multiplicity' | 'diaIDs' | '
|
|
12
|
+
declare type JcouplingFromPrediction = MakeMandatory<Jcoupling, 'multiplicity' | 'diaIDs' | 'pathLength'>;
|
|
13
13
|
declare type Signal1DWidthDiaID = MakeMandatory<NMRSignal1D, 'diaIDs'>;
|
|
14
14
|
declare type Signal1DWidthJsAndDiaID = Omit<Signal1DWidthDiaID, 'js'> & {
|
|
15
15
|
js: JcouplingFromPrediction[];
|
|
@@ -9,8 +9,8 @@ const ml_array_sum_1 = __importDefault(require("ml-array-sum"));
|
|
|
9
9
|
const signalJoinCouplings_1 = require("../signal/signalJoinCouplings");
|
|
10
10
|
const localeCompare = (a, b) => a.localeCompare(b);
|
|
11
11
|
const localeCompareJcouplingKeys = (a, b) => {
|
|
12
|
-
const aa = `${a.diaIDs.join(' ')}${a.
|
|
13
|
-
const bb = `${b.diaIDs.join(' ')}${b.
|
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12
|
+
const aa = `${a.diaIDs.join(' ')}${a.pathLength}`;
|
|
13
|
+
const bb = `${b.diaIDs.join(' ')}${b.pathLength}`;
|
|
14
14
|
return localeCompare(aa, bb);
|
|
15
15
|
};
|
|
16
16
|
function checkForMandatory(signals) {
|
|
@@ -22,8 +22,8 @@ function checkForMandatory(signals) {
|
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|
22
22
|
for (const jcoupling of signal.js) {
|
|
23
23
|
if (!jcoupling.diaIDs)
|
|
24
24
|
throw new Error('there is not diaIDs');
|
|
25
|
-
if (!jcoupling.
|
|
26
|
-
throw new Error('there is not
|
|
25
|
+
if (!jcoupling.pathLength)
|
|
26
|
+
throw new Error('there is not pathLength');
|
|
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27
|
}
|
|
28
28
|
}
|
|
29
29
|
}
|
|
@@ -41,7 +41,7 @@ function signalsJoin(signals, options = {}) {
|
|
|
41
41
|
signal.js = signal.js.sort(localeCompareJcouplingKeys);
|
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42
|
const keyDiaIDs = signal.diaIDs.join(' ');
|
|
43
43
|
let id = `${keyDiaIDs} ${signal.js
|
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44
|
-
.map((j) => `${j.diaIDs.join(' ')} ${j.
|
|
44
|
+
.map((j) => `${j.diaIDs.join(' ')} ${j.pathLength}`)
|
|
45
45
|
.sort(localeCompare)
|
|
46
46
|
.join(' ')}`;
|
|
47
47
|
if (!groupedSignals[id]) {
|
|
@@ -52,13 +52,13 @@ function signalsJoin(signals, options = {}) {
|
|
|
52
52
|
// for each group we need to combine assignments and average couplings
|
|
53
53
|
let newSignals = [];
|
|
54
54
|
Object.values(groupedSignals).forEach((group) => {
|
|
55
|
-
// joining couplings only if diaID and
|
|
55
|
+
// joining couplings only if diaID and pathLength are equal
|
|
56
56
|
let js = [];
|
|
57
57
|
for (let i = 0; i < group[0].js.length; i++) {
|
|
58
58
|
const coupling = group[0].js[i];
|
|
59
59
|
js.push({
|
|
60
60
|
diaIDs: coupling.diaIDs,
|
|
61
|
-
|
|
61
|
+
pathLength: coupling.pathLength,
|
|
62
62
|
multiplicity: coupling.multiplicity,
|
|
63
63
|
coupling: (0, ml_array_mean_1.default)(group.map((item) => item.js[i].coupling)),
|
|
64
64
|
});
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"signalsJoin.js","sourceRoot":"","sources":["../../src/signals/signalsJoin.ts"],"names":[],"mappings":";;;;;;AAAA,kEAAiC;AACjC,gEAA+B;AAE/B,uEAAoE;AAuBpE,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAA0B,EAC1B,CAA0B,EAC1B,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,
|
|
1
|
+
{"version":3,"file":"signalsJoin.js","sourceRoot":"","sources":["../../src/signals/signalsJoin.ts"],"names":[],"mappings":";;;;;;AAAA,kEAAiC;AACjC,gEAA+B;AAE/B,uEAAoE;AAuBpE,MAAM,aAAa,GAAG,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC;AACnE,MAAM,0BAA0B,GAAG,CACjC,CAA0B,EAC1B,CAA0B,EAC1B,EAAE;IACF,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,UAAU,EAAE,CAAC;IAClD,MAAM,EAAE,GAAG,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,UAAU,EAAE,CAAC;IAClD,OAAO,aAAa,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC;AAC/B,CAAC,CAAC;AACF,SAAS,iBAAiB,CACxB,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,iBAAiB,CAAC,CAAC;QACnD,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;QAC3D,KAAK,MAAM,SAAS,IAAI,MAAM,CAAC,EAAE,EAAE;YACjC,IAAI,CAAC,SAAS,CAAC,MAAM;gBAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;YAC9D,IAAI,CAAC,SAAS,CAAC,UAAU;gBAAE,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;SACvE;KACF;AACH,CAAC;AACD;;GAEG;AACH,SAAgB,WAAW,CACzB,OAAsB,EACtB,UAA8B,EAAE;IAEhC,iBAAiB,CAAC,OAAO,CAAC,CAAC;IAC3B,MAAM,EAAE,aAAa,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IACvC,MAAM,EAAE,SAAS,EAAE,YAAY,EAAE,GAAG,aAAa,CAAC;IAClD,0BAA0B;IAE1B,MAAM,WAAW,GAA8B,IAAI,CAAC,KAAK,CACvD,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CACxB,CAAC;IAEF,MAAM,cAAc,GAAmD,EAAE,CAAC;IAE1E,KAAK,IAAI,MAAM,IAAI,WAAW,EAAE;QAC9B,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,0BAA0B,CAAC,CAAC;QACvD,MAAM,SAAS,GAAG,MAAM,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;QAC1C,IAAI,EAAE,GAAG,GAAG,SAAS,IAAI,MAAM,CAAC,EAAE;aAC/B,GAAG,CACF,CAAC,CAA0B,EAAE,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,UAAU,EAAE,CACxE;aACA,IAAI,CAAC,aAAa,CAAC;aACnB,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;QACf,IAAI,CAAC,cAAc,CAAC,EAAE,CAAC,EAAE;YACvB,cAAc,CAAC,EAAE,CAAC,GAAG,EAAE,CAAC;SACzB;QACD,cAAc,CAAC,EAAE,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACjC;IACD,sEAAsE;IACtE,IAAI,UAAU,GAA8B,EAAE,CAAC;IAC/C,MAAM,CAAC,MAAM,CAAC,cAAc,CAAC,CAAC,OAAO,CAAC,CAAC,KAAK,EAAE,EAAE;QAC9C,2DAA2D;QAC3D,IAAI,EAAE,GAA8B,EAAE,CAAC;QACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC3C,MAAM,QAAQ,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC;YAChC,EAAE,CAAC,IAAI,CAAC;gBACN,MAAM,EAAE,QAAQ,CAAC,MAAM;gBACvB,UAAU,EAAE,QAAQ,CAAC,UAAU;gBAC/B,YAAY,EAAE,QAAQ,CAAC,YAAY;gBACnC,QAAQ,EAAE,IAAA,uBAAI,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC;aACzD,CAAC,CAAC;SACJ;QACD,IAAI,MAAM,GAA4B;YACpC,OAAO,EAAE,IAAA,sBAAG,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,OAAO,IAAI,CAAC,CAAC,CAAC;YACpD,KAAK,EAAE,IAAA,uBAAI,EAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;YAC5C,MAAM,EAAE,KAAK,CAAC,CAAC,CAAC,CAAC,MAAM;YACvB,KAAK,EAAE,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,IAAI,EAAE,CAAC,CAAC,IAAI,EAAE;YACnD,EAAE;SACH,CAAC;QAEF,MAAM,UAAU,GAAG,KAAK;aACrB,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,UAAU,CAAC;aAC9B,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC;aACtB,IAAI,CAAC,GAAG,CAAC,CAAC;QAEb,IAAI,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,MAAM,CAAC,UAAU,GAAG,UAAU,CAAC;QAE1D,UAAU,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;IAC1B,CAAC,CAAC,CAAC;IAEH,UAAU,GAAG,UAAU;SACpB,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;QACd,IAAI,SAAS,GAAG,IAAA,yCAAmB,EAAC,MAAM,EAAE;YAC1C,SAAS;YACT,YAAY;SACb,CAA4B,CAAC;QAC9B,IAAI,SAAS,CAAC,EAAE,EAAE;YAChB,SAAS,CAAC,YAAY,GAAG,SAAS,CAAC,EAAE,CAAC,MAAM,CAC1C,CAAC,YAAY,EAAE,SAAS,EAAE,EAAE;gBAC1B,OAAO,GAAG,YAAY,GAAG,SAAS,CAAC,YAAY,EAAE,CAAC;YACpD,CAAC,EACD,EAAE,CACH,CAAC;SACH;QACD,OAAO,SAAS,CAAC;IACnB,CAAC,CAAC;SACD,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC,CAAC;IAErC,OAAO,UAAU,CAAC;AACpB,CAAC;AAhFD,kCAgFC"}
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import type {
|
|
1
|
+
import type { Shape1D } from 'ml-peak-shape-generator';
|
|
2
2
|
import type { NMRSignal1D } from '../types/NMRSignal1D';
|
|
3
3
|
export interface OptionsSignalsToXY {
|
|
4
4
|
frequency?: number;
|
|
@@ -15,7 +15,7 @@ export interface OptionsSignalsToXY {
|
|
|
15
15
|
/**
|
|
16
16
|
* Shape options for ml-spectrum-generator
|
|
17
17
|
*/
|
|
18
|
-
shape?:
|
|
18
|
+
shape?: Shape1D;
|
|
19
19
|
/**
|
|
20
20
|
* The linewidth of the output spectrum, expresed in Hz.
|
|
21
21
|
* @default 1
|
|
@@ -1,4 +1,5 @@
|
|
|
1
|
-
import
|
|
1
|
+
import { DataXY } from 'cheminfo-types';
|
|
2
|
+
import type { Shape1D } from 'ml-peak-shape-generator';
|
|
2
3
|
import type { SpinSystem } from '../../types/spinSystem';
|
|
3
4
|
interface Simulate1DOptions {
|
|
4
5
|
/**
|
|
@@ -35,7 +36,7 @@ interface Simulate1DOptions {
|
|
|
35
36
|
* Shape options
|
|
36
37
|
* @default {kind:'gaussian'}
|
|
37
38
|
*/
|
|
38
|
-
shape?:
|
|
39
|
+
shape?: Shape1D;
|
|
39
40
|
}
|
|
40
41
|
/**
|
|
41
42
|
* This function simulates a one dimensional nmr spectrum. This function returns an array containing the relative intensities of the spectrum in the specified simulation window (from-to).
|
|
@@ -44,5 +45,5 @@ export default function simulate1D(
|
|
|
44
45
|
/**
|
|
45
46
|
* The SpinSystem object to be simulated
|
|
46
47
|
*/
|
|
47
|
-
spinSystem: SpinSystem, options?: Simulate1DOptions):
|
|
48
|
+
spinSystem: SpinSystem, options?: Simulate1DOptions): DataXY;
|
|
48
49
|
export {};
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"simulate1D.js","sourceRoot":"","sources":["../../../src/signals/simulation/simulate1D.ts"],"names":[],"mappings":";;;;;AAAA,kEAAyC;
|
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1
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+
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@@ -1 +1 @@
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1
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-
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1
|
+
{"version":3,"file":"splitSpinSystem.js","sourceRoot":"","sources":["../../../src/signals/simulation/splitSpinSystem.ts"],"names":[],"mappings":";;;AAAA,yCAAkC;AAElC,yCAAmC;AAenC,SAAgB,eAAe,CAC7B,UAAsB,EACtB,UAAkC,EAAE;IAEpC,IAAI,EAAE,cAAc,EAAE,iBAAiB,EAAE,YAAY,EAAE,GAAG,UAAU,CAAC;IACrE,IAAI,EAAE,SAAS,GAAG,GAAG,EAAE,cAAc,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IACtD,IAAI,KAAK,GAAG,cAAc,CAAC,cAAc,EAAE,iBAAiB,EAAE,SAAS,CAAC,CAAC;IACzE,IAAI,YAAY,GAAG,IAAA,iBAAK,EAAC,KAAK,EAAE,EAAE,MAAM,EAAE,QAAQ,EAAE,gBAAgB,EAAE,IAAI,EAAE,CAAC,CAAC;IAC9E,IAAI,WAAW,GAAsB,EAAE,CAAC;IACxC,IAAI,MAAM,GAAG,cAAc,CAAC,MAAM,CAAC;IACnC,YAAY,CAAC,YAAY,EAAE,WAAW,EAAE;QACtC,cAAc;QACd,KAAK,EAAE,KAAK;QACZ,MAAM;QACN,YAAY;KACb,CAAC,CAAC;IACH,IAAI,cAAc,GAAG,aAAa,CAAC,WAAW,EAAE,cAAc,CAAC,CAAC;IAChE,IAAI,SAAS,GAAG,cAAc,CAAC,MAAM,CAAC;IACtC,IAAI,QAAQ,GAAG,IAAI,KAAK,CAAC,SAAS,CAAC,CAAC;IACpC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,EAAE,CAAC,EAAE,EAAE;QAClC,QAAQ,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;YAC/B,IAAI,OAAO,GAAG,cAAc,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YACnC,IAAI,OAAO,KAAK,CAAC;gBAAE,SAAS;YAC5B,QAAQ,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,OAAO,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC9C;KACF;IAED,OAAO,QAAQ,CAAC;AAClB,CAAC;AA7BD,0CA6BC;AASD,SAAS,YAAY,CACnB,OAAgB,EAChB,WAA8B,EAC9B,OAA4B;IAE5B,IAAI,EAAE,cAAc,EAAE,KAAK,EAAE,MAAM,EAAE,YAAY,EAAE,GAAG,OAAO,CAAC;IAC9D,IAAI,CAAC,KAAK,IAAI,OAAO,CAAC,IAAI,IAAI,cAAc,EAAE;QAC5C,WAAW,CAAC,IAAI,CAAC,UAAU,CAAC,OAAO,CAAC,OAAO,EAAE,EAAE,MAAM,CAAC,CAAC,CAAC;KACzD;SAAM;QACL,KAAK,IAAI,KAAK,IAAI,OAAO,CAAC,QAAQ,EAAE;YAClC,IAAI,KAAK,CAAC,IAAI,IAAI,cAAc,EAAE;gBAChC,IAAI,OAAO,GAAG,UAAU,CAAC,KAAK,CAAC,OAAO,EAAE,EAAE,MAAM,CAAC,CAAC;gBAClD,2EAA2E;gBAC3E,IAAI,KAAK,GAAG,CAAC,CAAC;gBACd,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;oBAC/B,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;wBACpB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;4BAC/B,IAAI,YAAY,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,KAAK,CAAC,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;gCACpD,OAAO,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gCAChB,KAAK,EAAE,CAAC;6BACT;yBACF;wBACD,KAAK,EAAE,CAAC;qBACT;iBACF;gBACD,IAAI,KAAK,IAAI,cAAc,EAAE;oBAC3B,WAAW,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;iBAC3B;qBAAM;oBACL,IAAI,KAAK,CAAC,KAAK,GAAG,CAAC,EAAE;wBACnB,YAAY,CAAC,KAAK,EAAE,WAAW,EAAE;4BAC/B,cAAc;4BACd,KAAK,EAAE,IAAI;4BACX,MAAM;4BACN,YAAY;yBACb,CAAC,CAAC;qBACJ;yBAAM;wBACL,iGAAiG;wBACjG,OAAO,CAAC,KAAK,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC;wBACzB,WAAW,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;qBAC3B;iBACF;aACF;iBAAM;gBACL,YAAY,CAAC,KAAK,EAAE,WAAW,EAAE;oBAC/B,cAAc;oBACd,KAAK,EAAE,KAAK;oBACZ,MAAM;oBACN,YAAY;iBACb,CAAC,CAAC;aACJ;SACF;KACF;AACH,CAAC;AAED,SAAS,cAAc,CACrB,cAAwB,EACxB,iBAAyB,EACzB,SAAiB;IAEjB,IAAI,KAAK,GAAG,iBAAiB,CAAC,IAAI,CAAC;IACnC,IAAI,QAAQ,GAAG,iBAAiB,CAAC,OAAO,CAAC;IACzC,IAAI,KAAK,GAAG,kBAAM,CAAC,KAAK,CAAC,KAAK,EAAE,KAAK,CAAC,CAAC;IACvC,2GAA2G;IAC3G,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,EAAE,CAAC,EAAE,EAAE;QAC9B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,IAAI,OAAO,GAAG,iBAAiB,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;YAC1C,IAAI,cAAc,CAAC,CAAC,CAAC,GAAG,cAAc,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;gBAC/C,IAAI,KAAK,GACP,CAAC;oBACD,IAAI,CAAC,GAAG,CACN,OAAO,GAAG,CAAC,CAAC,cAAc,CAAC,CAAC,CAAC,GAAG,cAAc,CAAC,CAAC,CAAC,CAAC,GAAG,SAAS,CAAC,CAChE,CAAC;gBACJ,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,CAAC,CAAC;gBACvB,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,KAAK,CAAC,CAAC;aACxB;iBAAM,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,IAAI,OAAO,KAAK,CAAC,CAAC,EAAE;gBACtC,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;gBACnB,KAAK,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;aACpB;SACF;KACF;IACD,OAAO,KAAK,CAAC,SAAS,EAAE,CAAC;AAC3B,CAAC;AAED,SAAS,aAAa,CAAC,IAAuB,EAAE,cAAsB;IACpE,KAAK,IAAI,CAAC,GAAG,IAAI,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QACzC,IAAI,QAAQ,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC;QACvB,IAAI,SAAS,GAAG,QAAQ,CAAC,MAAM,CAAC;QAChC,IAAI,KAAK,GAAG,CAAC,CAAC;QAEd,kCAAkC;QAClC,OAAO,KAAK,GAAG,SAAS,IAAI,QAAQ,CAAC,KAAK,EAAE,CAAC,KAAK,CAAC,CAAC;YAAC,CAAC;QACtD,IAAI,KAAK,IAAI,SAAS;YAAE,SAAS;QAEjC,KAAK,IAAI,CAAC,GAAG,IAAI,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;YAC7C,IAAI,QAAQ,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC;YACvB,gCAAgC;YAChC,IAAI,KAAK,GAAG,CAAC,CAAC;YACd,IAAI,MAAM,GAAG,CAAC,CAAC;YACf,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,SAAS,EAAE,KAAK,EAAE,EAAE;gBAC9C,IAAI,QAAQ,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC;oBAAE,MAAM,EAAE,CAAC;gBACvD,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC;oBAAE,KAAK,EAAE,CAAC;aAC7D;YAED,IAAI,MAAM,GAAG,CAAC,IAAI,KAAK,IAAI,cAAc,EAAE;gBACzC,qCAAqC;gBACrC,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,SAAS,EAAE,KAAK,EAAE,EAAE;oBAC9C,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,EAAE;wBACzB,QAAQ,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC;qBACrB;yBAAM,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,QAAQ,CAAC,KAAK,CAAC,KAAK,CAAC,EAAE;wBAC1D,QAAQ,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,CAAC;qBACtB;iBACF;gBACD,IAAI,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;aACnB;SACF;KACF;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AAED,SAAS,UAAU,CAAC,OAAiB,EAAE,MAAc;IACnD,IAAI,OAAO,GAAG,IAAI,UAAU,CAAC,MAAM,CAAC,CAAC;IACrC,KAAK,IAAI,CAAC,IAAI,OAAO,EAAE;QACrB,OAAO,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;KAChB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
|
package/lib/types/NMRPeak1D.d.ts
CHANGED
|
@@ -1,20 +1,20 @@
|
|
|
1
|
-
import type {
|
|
1
|
+
import type { FromTo } from 'cheminfo-types';
|
|
2
|
+
import type { Peak2D } from 'ml-matrix-peaks-finder';
|
|
2
3
|
export interface Signal2DAxisData {
|
|
3
4
|
nucleus?: string;
|
|
4
5
|
delta: number;
|
|
5
6
|
resolution?: number;
|
|
6
7
|
atoms?: number[];
|
|
7
8
|
diaIDs?: string[];
|
|
8
|
-
fromTo?: {
|
|
9
|
-
from: number;
|
|
10
|
-
to: number;
|
|
11
|
-
};
|
|
12
9
|
}
|
|
13
10
|
export interface NMRSignal2D {
|
|
14
11
|
x: Signal2DAxisData;
|
|
15
12
|
y: Signal2DAxisData;
|
|
13
|
+
j?: {
|
|
14
|
+
pathLength?: number | FromTo;
|
|
15
|
+
};
|
|
16
16
|
id?: string;
|
|
17
|
-
peaks?:
|
|
17
|
+
peaks?: Peak2D[];
|
|
18
18
|
kind?: string;
|
|
19
19
|
_highlight?: (number | string)[];
|
|
20
20
|
}
|
package/lib/types/NMRZone.d.ts
CHANGED
|
@@ -1,12 +1,8 @@
|
|
|
1
|
-
import type {
|
|
2
|
-
|
|
3
|
-
from: number;
|
|
4
|
-
to: number;
|
|
5
|
-
}
|
|
1
|
+
import type { FromTo } from 'cheminfo-types';
|
|
2
|
+
import type { NMRSignal2D } from './NMRSignal2D';
|
|
6
3
|
export interface NMRZone {
|
|
7
4
|
x: FromTo;
|
|
8
5
|
y: FromTo;
|
|
9
6
|
id?: string;
|
|
10
|
-
signals: NMRSignal2D;
|
|
7
|
+
signals: NMRSignal2D[];
|
|
11
8
|
}
|
|
12
|
-
export {};
|
package/lib/types/jcoupling.d.ts
CHANGED
|
@@ -0,0 +1,11 @@
|
|
|
1
|
+
declare module 'nmr-parser' {
|
|
2
|
+
interface FromBrukerOptions {
|
|
3
|
+
base64?: boolean;
|
|
4
|
+
shiftX?: number;
|
|
5
|
+
info?: any;
|
|
6
|
+
name?: string;
|
|
7
|
+
}
|
|
8
|
+
function fromBruker(zipFile: ArrayBuffer | string, options?: Partial<FromBrukerOptions>): Promise<Array<any>>;
|
|
9
|
+
function fromJCAMP(buffer: string | ArrayBuffer, options?: any): Array<any>;
|
|
10
|
+
function fromJEOL(buffer: ArrayBuffer): any;
|
|
11
|
+
}
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"nmr-parser.js","sourceRoot":"","sources":["../../../src/types/modules/nmr-parser.ts"],"names":[],"mappings":""}
|
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
import type { Molecule } from 'openchemlib';
|
|
2
|
-
import type { NMRRange } from
|
|
3
|
-
import type { NMRSignal1D } from
|
|
2
|
+
import type { NMRRange } from './NMRRange';
|
|
3
|
+
import type { NMRSignal1D } from './NMRSignal1D';
|
|
4
4
|
export interface Prediction1D {
|
|
5
5
|
molfile: string;
|
|
6
6
|
diaIDs: string[];
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"joinPatterns.js","sourceRoot":"","sources":["../../src/utilities/joinPatterns.ts"],"names":[],"mappings":";;;AAAA,oEAAiE;AACjE,gEAA6D;
|
|
1
|
+
{"version":3,"file":"joinPatterns.js","sourceRoot":"","sources":["../../src/utilities/joinPatterns.ts"],"names":[],"mappings":";;;AAAA,oEAAiE;AACjE,gEAA6D;AAE7D,SAAgB,YAAY,CAAC,QAAkB;IAC7C,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,CAAC,CAAC,GAAG,EAAE,OAAO,EAAE,EAAE;QAC3C,IAAI,KAAK,CAAC,+BAAc,CAAC,OAAO,CAAC,CAAC,EAAE;YAClC,MAAM,IAAI,KAAK,CACb,WAAW,OAAO,cAAc,MAAM,CAAC,IAAI,CAAC,+BAAc,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CACxE,CAAC;SACH;QACD,OAAO,GAAG,GAAG,+BAAc,CAAC,OAAO,CAAC,CAAC;IACvC,CAAC,EAAE,CAAC,CAAC,CAAC;IAEN,IAAI,CAAC,mCAAgB,CAAC,GAAG,CAAC,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,OAAO,mCAAgB,CAAC,GAAG,CAAC,CAAC;AAC/B,CAAC;AAfD,oCAeC"}
|
|
@@ -1,68 +1,13 @@
|
|
|
1
1
|
import { DataXY } from 'cheminfo-types';
|
|
2
|
-
import type {
|
|
3
|
-
interface
|
|
4
|
-
/**
|
|
5
|
-
* Noise threshold in spectrum y units. Default is three/thresholdFactor times the absolute median of data.y.
|
|
6
|
-
* @default `median(data.y) * (options.thresholdFactor || 3)`
|
|
7
|
-
*/
|
|
8
|
-
noiseLevel?: number;
|
|
9
|
-
/**
|
|
10
|
-
* Threshold to determine if a given peak should be considered as a noise, bases on its relative height compared to the highest peak.
|
|
11
|
-
* @default 0.01
|
|
12
|
-
*/
|
|
13
|
-
minMaxRatio: number;
|
|
14
|
-
/**
|
|
15
|
-
* If broadRatio is higher than 0, then all the peaks which second derivative smaller than broadRatio * maxAbsSecondDerivative will be marked with the soft mask equal to true.
|
|
16
|
-
* @default 0.00025
|
|
17
|
-
*/
|
|
18
|
-
broadRatio: number;
|
|
19
|
-
/**
|
|
20
|
-
* Select the peak intensities from a smoothed version of the independent variables.
|
|
21
|
-
* @default true
|
|
22
|
-
*/
|
|
23
|
-
smoothY: boolean;
|
|
2
|
+
import type { Peak1D, GSDOptions, OptimizePeaksOptions, JoinBroadPeaksOptions } from 'ml-gsd';
|
|
3
|
+
export interface IGetPeakListOptions extends GSDOptions, OptimizePeaksOptions, JoinBroadPeaksOptions {
|
|
24
4
|
/**
|
|
25
5
|
* If it is true, the peaks parameters will be optimized.
|
|
26
6
|
* @default false
|
|
27
7
|
*/
|
|
28
8
|
optimize: boolean;
|
|
29
|
-
/**
|
|
30
|
-
* factor to determine the width at the moment to group the peaks in signals in 'GSD.optimizePeaks' function.
|
|
31
|
-
* @default 4
|
|
32
|
-
*/
|
|
33
|
-
factorWidth: number;
|
|
34
|
-
/**
|
|
35
|
-
* if it is true, it optimizes the x and intensity by extrapolation.
|
|
36
|
-
*/
|
|
37
|
-
realTopDetection: boolean;
|
|
38
|
-
/**
|
|
39
|
-
* options to shape used to adapt the FWHM
|
|
40
|
-
* @default {kind:'gaussian'}
|
|
41
|
-
*/
|
|
42
|
-
shape: {
|
|
43
|
-
kind: string;
|
|
44
|
-
};
|
|
45
|
-
/**
|
|
46
|
-
* options for optimization step, kind represent the algorithm
|
|
47
|
-
* @default {kind:'lm'}
|
|
48
|
-
*/
|
|
49
|
-
optimization: {
|
|
50
|
-
kind: string;
|
|
51
|
-
};
|
|
52
|
-
/**
|
|
53
|
-
* Threshold to determine if some peak is candidate to clustering into range.
|
|
54
|
-
* @default 0.25
|
|
55
|
-
*/
|
|
56
|
-
broadWidth: number;
|
|
57
|
-
/**
|
|
58
|
-
* Options for savitz Golay
|
|
59
|
-
*/
|
|
60
|
-
sgOptions: {
|
|
61
|
-
windowSize: number;
|
|
62
|
-
polynomial: number;
|
|
63
|
-
};
|
|
64
9
|
}
|
|
65
|
-
export interface OptionsXYAutoPeaksPicking extends Partial<
|
|
10
|
+
export interface OptionsXYAutoPeaksPicking extends Partial<IGetPeakListOptions> {
|
|
66
11
|
/**
|
|
67
12
|
* Low limit value in the x axis to extract a sub set of points from the input data.
|
|
68
13
|
*/
|
|
@@ -87,5 +32,4 @@ export interface OptionsXYAutoPeaksPicking extends Partial<OptionsGetPeakList> {
|
|
|
87
32
|
*/
|
|
88
33
|
useSanPlot?: boolean;
|
|
89
34
|
}
|
|
90
|
-
export declare function xyAutoPeaksPicking(data: DataXY, options?: OptionsXYAutoPeaksPicking):
|
|
91
|
-
export {};
|
|
35
|
+
export declare function xyAutoPeaksPicking(data: DataXY, options?: OptionsXYAutoPeaksPicking): Peak1D[];
|
|
@@ -36,14 +36,14 @@ function getPeakList(data, options) {
|
|
|
36
36
|
shape,
|
|
37
37
|
sgOptions,
|
|
38
38
|
minMaxRatio,
|
|
39
|
-
broadRatio,
|
|
40
39
|
noiseLevel,
|
|
41
40
|
smoothY,
|
|
42
41
|
realTopDetection,
|
|
43
42
|
});
|
|
44
43
|
if (broadWidth) {
|
|
45
|
-
peakList = (0, ml_gsd_1.joinBroadPeaks)(peakList, {
|
|
46
|
-
|
|
44
|
+
peakList = (0, ml_gsd_1.joinBroadPeaks)(data, peakList, {
|
|
45
|
+
broadRatio,
|
|
46
|
+
broadWidth,
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shape,
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optimization,
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});
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":";;;AACA,mCAA4D;
|
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1
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+
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":";;;AACA,mCAA4D;AAO5D,iEAI+B;AAqD/B,SAAgB,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,IAAA,iCAAS,EAAC,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;AAlDD,gDAkDC;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,IAAA,YAAG,EAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,IAAA,uBAAc,EAAC,IAAI,EAAE,QAAQ,EAAE;YACxC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,IAAI,QAAQ,EAAE;QACZ,QAAQ,GAAG,IAAA,sBAAa,EAAC,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,IAAA,qCAAa,EAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,IAAA,uCAAe,EAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC"}
|
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@@ -1,5 +1,5 @@
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|
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1
|
+
import { NMRZone } from '..';
|
|
1
2
|
import type { GetKernelOptions } from '../peaks/util/getKernel';
|
|
2
|
-
import type { NMRSignal2D } from '../types/NMRSignal2D';
|
|
3
3
|
export interface Data2D {
|
|
4
4
|
z: number[][] | Float64Array[];
|
|
5
5
|
minX: number;
|
|
@@ -62,7 +62,7 @@ export interface XYZAutoPeaksPickingOptions {
|
|
|
62
62
|
*/
|
|
63
63
|
kernel?: GetKernelOptions;
|
|
64
64
|
}
|
|
65
|
-
export declare function
|
|
65
|
+
export declare function xyzAutoZonesPicking(spectraData: Data2D, options: XYZAutoPeaksPickingOptions): NMRZone[];
|
|
66
66
|
/**
|
|
67
67
|
* This function converts a set of 2D-peaks in 2D-signals. Each signal could be composed
|
|
68
68
|
* of many 2D-peaks, and it has some additional information related to the NMR spectrum.
|