nmr-processing 9.0.3 → 9.1.0
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 +2 -5
- package/lib/assignment/get13CAssignments.js.map +1 -1
- package/lib/assignment/get1HAssignments.js +2 -5
- package/lib/assignment/get1HAssignments.js.map +1 -1
- package/lib/assignment/utils/getAssignment/checkIDs.d.ts +1 -1
- package/lib/assignment/utils/getAssignment/checkIDs.js +3 -6
- package/lib/assignment/utils/getAssignment/checkIDs.js.map +1 -1
- package/lib/peaks/NMRPeak1D.d.ts +1 -0
- package/lib/peaks/peakToXY.js +6 -1
- package/lib/peaks/peakToXY.js.map +1 -1
- package/lib/peaks/peaksFilterImpurities.d.ts +1 -1
- package/lib/peaks/peaksFilterImpurities.js.map +1 -1
- package/lib/peaks/peaksToRanges.js +3 -0
- package/lib/peaks/peaksToRanges.js.map +1 -1
- package/lib/peaks/peaksToXY.js +4 -1
- package/lib/peaks/peaksToXY.js.map +1 -1
- package/lib/peaks/solventSuppression.js +2 -1
- package/lib/peaks/solventSuppression.js.map +1 -1
- package/lib/peaks/util/addMissingIDs.d.ts +7 -0
- package/lib/peaks/util/addMissingIDs.js +16 -0
- package/lib/peaks/util/addMissingIDs.js.map +1 -0
- package/lib/peaks/util/convertWidth.d.ts +3 -3
- package/lib/peaks/util/convertWidth.js +7 -7
- package/lib/peaks/util/convertWidth.js.map +1 -1
- package/lib/peaks/util/convertWidthToHz.d.ts +2 -2
- package/lib/peaks/util/convertWidthToHz.js.map +1 -1
- package/lib/peaks/util/convertWidthToPPM.d.ts +1 -1
- package/lib/peaks/util/convertWidthToPPM.js.map +1 -1
- package/lib/peaks/util/determineRealTop.d.ts +1 -1
- package/lib/peaks/util/determineRealTop.js.map +1 -1
- package/lib/peaks/util/setIDs.d.ts +5 -0
- package/lib/peaks/util/setIDs.js +14 -0
- package/lib/peaks/util/setIDs.js.map +1 -0
- package/lib/prediction/predictCOSY.d.ts +4 -2
- package/lib/prediction/predictCarbon.js +4 -1
- package/lib/prediction/predictCarbon.js.map +1 -1
- package/lib/prediction/predictHMBC.d.ts +4 -2
- package/lib/prediction/predictHSQC.d.ts +4 -2
- package/lib/prediction/predictProton.js +2 -0
- package/lib/prediction/predictProton.js.map +1 -1
- package/lib/prediction/utils/predict2D.d.ts +4 -2
- package/lib/prediction/utils/predict2D.js +6 -3
- package/lib/prediction/utils/predict2D.js.map +1 -1
- package/lib/ranges/markSolventSignal.js +4 -6
- package/lib/ranges/markSolventSignal.js.map +1 -1
- package/lib/ranges/utils/joinRanges.js +2 -0
- package/lib/ranges/utils/joinRanges.js.map +1 -1
- package/lib/signals/signalsJoin.js +2 -0
- package/lib/signals/signalsJoin.js.map +1 -1
- package/lib/signals/signalsToRanges.d.ts +3 -1
- package/lib/signals/signalsToRanges.js +2 -0
- package/lib/signals/signalsToRanges.js.map +1 -1
- package/lib/signals/utils/jAnalyzer.d.ts +1 -0
- package/lib/signals/utils/jAnalyzer.js.map +1 -1
- package/lib/utilities/clone.d.ts +1 -0
- package/lib/utilities/clone.js +9 -0
- package/lib/utilities/clone.js.map +1 -0
- package/lib/utilities/hasProperty.d.ts +3 -0
- package/lib/utilities/hasProperty.js +8 -0
- package/lib/utilities/hasProperty.js.map +1 -0
- package/lib/xy/xyAutoPeaksPicking.d.ts +4 -2
- package/lib/xy/xyAutoPeaksPicking.js +17 -7
- package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib/xy/xyPeaksOptimization.d.ts +3 -1
- package/lib/xy/xyPeaksOptimization.js.map +1 -1
- package/lib/xyz/NMRSignal2D.d.ts +2 -2
- package/lib/xyz/util/formatZone.d.ts +2 -3
- package/lib/xyz/util/formatZone.js +2 -0
- package/lib/xyz/util/formatZone.js.map +1 -1
- package/lib/xyz/xyzAutoZonesPicking.d.ts +7 -1
- package/lib/xyz/xyzAutoZonesPicking.js +8 -5
- package/lib/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib/xyz/xyzJResAnalyzer.d.ts +4 -1
- package/lib/xyz/xyzJResAnalyzer.js +8 -3
- package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
- package/lib-esm/assignment/get13CAssignments.js +1 -1
- package/lib-esm/assignment/get13CAssignments.js.map +1 -1
- package/lib-esm/assignment/get1HAssignments.js +1 -1
- package/lib-esm/assignment/get1HAssignments.js.map +1 -1
- package/lib-esm/assignment/utils/getAssignment/checkIDs.js +1 -1
- package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map +1 -1
- package/lib-esm/peaks/peakToXY.js +6 -1
- package/lib-esm/peaks/peakToXY.js.map +1 -1
- package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
- package/lib-esm/peaks/peaksToRanges.js +3 -0
- package/lib-esm/peaks/peaksToRanges.js.map +1 -1
- package/lib-esm/peaks/peaksToXY.js +4 -1
- package/lib-esm/peaks/peaksToXY.js.map +1 -1
- package/lib-esm/peaks/solventSuppression.js +2 -1
- package/lib-esm/peaks/solventSuppression.js.map +1 -1
- package/lib-esm/peaks/util/addMissingIDs.js +12 -0
- package/lib-esm/peaks/util/addMissingIDs.js.map +1 -0
- package/lib-esm/peaks/util/convertWidth.js +7 -7
- package/lib-esm/peaks/util/convertWidth.js.map +1 -1
- package/lib-esm/peaks/util/convertWidthToHz.js.map +1 -1
- package/lib-esm/peaks/util/convertWidthToPPM.js.map +1 -1
- package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
- package/lib-esm/peaks/util/setIDs.js +10 -0
- package/lib-esm/peaks/util/setIDs.js.map +1 -0
- package/lib-esm/prediction/predictCarbon.js +4 -1
- package/lib-esm/prediction/predictCarbon.js.map +1 -1
- package/lib-esm/prediction/predictProton.js +2 -0
- package/lib-esm/prediction/predictProton.js.map +1 -1
- package/lib-esm/prediction/utils/predict2D.js +6 -3
- package/lib-esm/prediction/utils/predict2D.js.map +1 -1
- package/lib-esm/ranges/markSolventSignal.js +3 -2
- package/lib-esm/ranges/markSolventSignal.js.map +1 -1
- package/lib-esm/ranges/utils/joinRanges.js +2 -0
- package/lib-esm/ranges/utils/joinRanges.js.map +1 -1
- package/lib-esm/signals/signalsJoin.js +2 -0
- package/lib-esm/signals/signalsJoin.js.map +1 -1
- package/lib-esm/signals/signalsToRanges.js +2 -0
- package/lib-esm/signals/signalsToRanges.js.map +1 -1
- package/lib-esm/signals/utils/jAnalyzer.js.map +1 -1
- package/lib-esm/utilities/clone.js +5 -0
- package/lib-esm/utilities/clone.js.map +1 -0
- package/lib-esm/utilities/hasProperty.js +4 -0
- package/lib-esm/utilities/hasProperty.js.map +1 -0
- package/lib-esm/xy/xyAutoPeaksPicking.js +18 -8
- package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib-esm/xy/xyPeaksOptimization.js.map +1 -1
- package/lib-esm/xyz/util/formatZone.js +2 -0
- package/lib-esm/xyz/util/formatZone.js.map +1 -1
- package/lib-esm/xyz/xyzAutoZonesPicking.js +8 -5
- package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib-esm/xyz/xyzJResAnalyzer.js +8 -3
- package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
- package/package.json +4 -3
- package/src/assignment/get13CAssignments.ts +1 -1
- package/src/assignment/get1HAssignments.ts +1 -1
- package/src/assignment/utils/getAssignment/checkIDs.ts +2 -1
- package/src/ml-matrix-peaks-finder.d.ts +1 -0
- package/src/peaks/NMRPeak1D.ts +1 -0
- package/src/peaks/peakToXY.ts +12 -1
- package/src/peaks/peaksFilterImpurities.ts +4 -4
- package/src/peaks/peaksToRanges.ts +3 -0
- package/src/peaks/peaksToXY.ts +6 -3
- package/src/peaks/solventSuppression.ts +2 -1
- package/src/peaks/util/addMissingIDs.ts +17 -0
- package/src/peaks/util/convertWidth.ts +16 -11
- package/src/peaks/util/convertWidthToHz.ts +5 -2
- package/src/peaks/util/convertWidthToPPM.ts +4 -1
- package/src/peaks/util/determineRealTop.ts +1 -1
- package/src/peaks/util/setIDs.ts +14 -0
- package/src/prediction/predictCarbon.ts +4 -1
- package/src/prediction/predictProton.ts +2 -0
- package/src/prediction/utils/predict2D.ts +6 -3
- package/src/ranges/markSolventSignal.ts +4 -2
- package/src/ranges/utils/joinRanges.ts +3 -0
- package/src/signals/signalsJoin.ts +2 -0
- package/src/signals/signalsToRanges.ts +5 -2
- package/src/signals/utils/jAnalyzer.ts +1 -0
- package/src/utilities/clone.ts +5 -0
- package/src/utilities/hasProperty.ts +6 -0
- package/src/xy/xyAutoPeaksPicking.ts +34 -14
- package/src/xy/xyPeaksOptimization.ts +2 -2
- package/src/xyz/NMRSignal2D.ts +2 -2
- package/src/xyz/util/formatZone.ts +6 -4
- package/src/xyz/xyzAutoZonesPicking.ts +24 -9
- package/src/xyz/xyzJResAnalyzer.ts +24 -16
- package/lib/assignment/utils/generateID.d.ts +0 -1
- package/lib/assignment/utils/generateID.js +0 -13
- package/lib/assignment/utils/generateID.js.map +0 -1
- package/lib-esm/assignment/utils/generateID.js +0 -10
- package/lib-esm/assignment/utils/generateID.js.map +0 -1
- package/src/assignment/utils/generateID.ts +0 -11
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import type { Peak2D } from 'ml-matrix-peaks-finder';
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import type { GetKernelOptions } from '../peaks/util/getKernel';
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import { MakeMandatory } from '../utilities/MakeMandatory';
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import type { NMRSignal2D } from './NMRSignal2D';
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import { NMRZone } from './NMRZone';
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export interface Data2D {
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z: number[][] | Float64Array[];
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minX: number;
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@@ -61,7 +65,9 @@ export interface XYZAutoZonesPickingOptions {
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*/
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kernel?: GetKernelOptions;
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}
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export declare
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export declare type NMRSignal2DWithID<T extends Peak2D = Peak2D> = MakeMandatory<NMRSignal2D<T>, 'id'>;
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export declare type NMRZoneWithID = MakeMandatory<NMRZone, 'id'>;
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export declare function xyzAutoZonesPicking(spectraData: Data2D, options: XYZAutoZonesPickingOptions): NMRZoneWithID[];
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/**
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* This function converts a set of 2D-peaks in 2D-signals. Each signal could be composed
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* of many 2D-peaks, and it has some additional information related to the NMR spectrum.
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@@ -27,10 +27,12 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
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};
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.xyzAutoZonesPicking = void 0;
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const uuid_1 = require("@lukeed/uuid");
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const ml_matrix_1 = require("ml-matrix");
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const convolution = __importStar(require("ml-matrix-convolution"));
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const matrixPeakFinders = __importStar(require("ml-matrix-peaks-finder"));
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const ml_simple_clustering_1 = __importDefault(require("ml-simple-clustering"));
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const addMissingIDs_1 = require("../peaks/util/addMissingIDs");
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const determineRealTop_1 = require("../peaks/util/determineRealTop");
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const getKernel_1 = require("../peaks/util/getKernel");
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const PeakOptimizer = __importStar(require("../peaks/util/peakOptimizer"));
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// Remove peaks with less than x% of the intensity of the highest peak
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peaksMC1 = PeakOptimizer.clean(peaksMC1, maxPercentCutOff);
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}
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let signals = createSignals2D(peaksMC1, {
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let signals = createSignals2D((0, addMissingIDs_1.addMissingIDs)(peaksMC1), {
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nRows: nbSubSpectra,
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nCols: nbPoints,
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minX: spectraData.minX,
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return (0, formatZone_1.formatZones)(signals);
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}
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exports.xyzAutoZonesPicking = xyzAutoZonesPicking;
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function createSignals2D(peaks, options) {
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let { nCols, nRows, absoluteData, originalData, observedFrequencies, tolerances, nuclei, realTopDetection, minY, maxY, minX, maxX, } = options;
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let [nucleusX, nucleusY] = nuclei;
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let [toleranceX, toleranceY] = tolerances;
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if (clusters) {
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for (const cluster of clusters) {
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let signal = {
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id: (0, uuid_1.v4)(),
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x: {
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delta: 0,
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nucleus: nucleusX,
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}
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}
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return signals;
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}
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}
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function padData(spectraData, options) {
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let { minX, maxX, minY, maxY } = spectraData;
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const width = options.width;
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let nbPoints = spectraData.z[0].length;
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minY: minY - yOffset * yInterval,
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maxY: maxY + yOffset * yInterval,
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};
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}
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}
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//# sourceMappingURL=xyzAutoZonesPicking.js.map
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{"version":3,"file":"xyzAutoZonesPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoZonesPicking.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;;;;AAAA,yCAAmC;AACnC,mEAAqD;AACrD,0EAA4D;AAE5D,gFAAoD;AAEpD,qEAAkE;AAClE,uDAAoD;AAEpD,2EAA6D;
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{"version":3,"file":"xyzAutoZonesPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoZonesPicking.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;;;;AAAA,uCAAgD;AAChD,yCAAmC;AACnC,mEAAqD;AACrD,0EAA4D;AAE5D,gFAAoD;AAEpD,+DAA4D;AAC5D,qEAAkE;AAClE,uDAAoD;AAEpD,2EAA6D;AAK7D,kDAAgD;AAEhD,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;AAwEF,SAAgB,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,IAAA,qBAAS,EAAC,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,IAAA,6BAAa,EAAC,QAAQ,CAAC,EAAE;QACrD,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,IAAA,wBAAW,EAAC,OAAO,CAAC,CAAC;AAC9B,CAAC;AA7FD,kDA6FC;AAuBD,SAAS,eAAe,CACtB,KAAU,EACV,OAA+B;IAE/B,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,IAAA,mCAAgB,EAAC,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,CAAC,CAAC,IAAI,CAAC;QAC1C,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE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@@ -1,3 +1,4 @@
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1
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+
import type { Peak2D } from 'ml-matrix-peaks-finder';
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1
2
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import type { JAxisKeys } from '../signals/utils/jAnalyzer';
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2
3
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import type { NMRSignal2D } from './NMRSignal2D';
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3
4
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interface CompilePatternOptions {
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@@ -25,5 +26,7 @@ interface XYZJResAnalyzerOptions extends CompilePatternOptions {
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25
26
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*/
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26
27
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getZones?: boolean;
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}
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28
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-
export declare function xyzJResAnalyzer(signals: NMRSignal2D[], options?: XYZJResAnalyzerOptions):
|
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29
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+
export declare function xyzJResAnalyzer(signals: NMRSignal2D[], options?: XYZJResAnalyzerOptions): import("./xyzAutoZonesPicking").NMRZoneWithID[] | (NMRSignal2D<Peak2D> & {
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30
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+
id: string;
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31
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+
})[];
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export {};
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@@ -4,14 +4,17 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
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4
4
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};
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5
5
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Object.defineProperty(exports, "__esModule", { value: true });
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6
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exports.xyzJResAnalyzer = void 0;
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7
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+
const uuid_1 = require("@lukeed/uuid");
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7
8
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const ml_simple_clustering_1 = __importDefault(require("ml-simple-clustering"));
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9
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+
const addMissingIDs_1 = require("../peaks/util/addMissingIDs");
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8
10
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const jAnalyzer_1 = __importDefault(require("../signals/utils/jAnalyzer"));
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9
11
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const formatZone_1 = require("./util/formatZone");
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12
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+
const { parse, stringify } = JSON;
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10
13
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function xyzJResAnalyzer(signals, options = {}) {
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11
14
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let { reference = 0, getZones = false, referenceMaxShiftError = 0.08, tolerances = [10, 100], nuclei = ['1H', '1H'], observedFrequencies = [400, 400], jAnalyzer = {
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12
15
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jAxisKey: { jAxis: 'y', intensity: 'z' },
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13
16
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}, } = options;
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14
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-
let temporalSignals = compilePattern(
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17
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+
let temporalSignals = compilePattern(signals, {
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15
18
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observedFrequencies,
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16
19
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tolerances,
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17
20
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nuclei,
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@@ -25,6 +28,7 @@ function xyzJResAnalyzer(signals, options = {}) {
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25
28
|
continue;
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|
26
29
|
signals2D.push(tempSignal);
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27
30
|
}
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31
|
+
signals2D = (0, addMissingIDs_1.addMissingIDs)(signals2D);
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28
32
|
return getZones ? (0, formatZone_1.formatZones)(signals2D) : signals2D;
|
|
29
33
|
}
|
|
30
34
|
exports.xyzJResAnalyzer = xyzJResAnalyzer;
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@@ -38,7 +42,7 @@ function compilePattern(signals, options) {
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38
42
|
dy: signals[0].y.resolution,
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39
43
|
};
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40
44
|
const defaultWidth = 0.02 * observedFrequencies[0];
|
|
41
|
-
const newSignals =
|
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45
|
+
const newSignals = parse(stringify(signals));
|
|
42
46
|
//adapt to 1D jAnalyzer
|
|
43
47
|
for (const signal of newSignals) {
|
|
44
48
|
let peaks = signal.peaks;
|
|
@@ -90,7 +94,7 @@ function compilePattern(signals, options) {
|
|
|
90
94
|
}
|
|
91
95
|
function createSignals2D(peaksInput, options) {
|
|
92
96
|
let { observedFrequencies, tolerances, nuclei, dx, dy } = options;
|
|
93
|
-
const peaks =
|
|
97
|
+
const peaks = parse(stringify(peaksInput));
|
|
94
98
|
let [nucleusX, nucleusY] = nuclei;
|
|
95
99
|
let [toleranceX, toleranceY] = tolerances;
|
|
96
100
|
let [observeFrequencyX, observeFrequencyY] = observedFrequencies;
|
|
@@ -114,6 +118,7 @@ function createSignals2D(peaksInput, options) {
|
|
|
114
118
|
if (clusters) {
|
|
115
119
|
for (let cluster of clusters) {
|
|
116
120
|
let signal = {
|
|
121
|
+
id: (0, uuid_1.v4)(),
|
|
117
122
|
nucleusX,
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|
118
123
|
nucleusY,
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119
124
|
integralData: {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzJResAnalyzer.js","sourceRoot":"","sources":["../../src/xyz/xyzJResAnalyzer.ts"],"names":[],"mappings":";;;;;;
|
|
1
|
+
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@@ -1,7 +1,7 @@
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import { v4 as generateID } from '@lukeed/uuid';
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import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
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2
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import { predictCarbon, } from '../prediction/predictCarbon';
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4
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import { buildAssignments } from './utils/buildAssignments';
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4
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-
import generateID from './utils/generateID';
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5
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function checkAtomsAndDiaIDs(signals) {
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for (const signal of signals) {
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if (!signal.atoms)
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-
{"version":3,"file":"get13CAssignments.js","sourceRoot":"","sources":["../../src/assignment/get13CAssignments.ts"],"names":[],"mappings":"
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{"version":3,"file":"get13CAssignments.js","sourceRoot":"","sources":["../../src/assignment/get13CAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,EAAE,iCAAiC,EAAE,MAAM,mBAAmB,CAAC;AAGtE,OAAO,EACL,aAAa,GAEd,MAAM,6BAA6B,CAAC;AAOrC,OAAO,EAAqB,gBAAgB,EAAE,MAAM,0BAA0B,CAAC;AAE/E,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAED,SAAS,gBAAgB,CAAC,MAAkB;IAC1C,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS;YAAE,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC;KAC5D;IACD,OAAO,MAAmC,CAAC;AAC7C,CAAC;AA8BD,MAAM,CAAC,KAAK,UAAU,iBAAiB,CACrC,MAAkB,EAClB,QAAkB,EAClB,UAAoC,EAAE;IAEtC,IAAI,EACF,eAAe,GAAG,EAAE,EACpB,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,aAAa,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,aAAa,CAAC,CAAC;IACnC,MAAM,UAAU,GAAG,gBAAgB,CAAC,MAAM,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,UAAU,EAAE;QAC9B,MAAM,EAAE,EAAE,GAAG,UAAU,EAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,gBAAgB,CAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,KAAK;KACjC,CAAC,CAAC;AACL,CAAC"}
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@@ -1,7 +1,7 @@
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import { v4 as generateID } from '@lukeed/uuid';
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1
2
|
import { addDiastereotopicMissingChirality } from 'openchemlib-utils';
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2
3
|
import { predictProton, } from '../prediction/predictProton';
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4
|
import { buildAssignments } from './utils/buildAssignments';
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4
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-
import generateID from './utils/generateID';
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5
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function checkAtomsAndDiaIDs(signals) {
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6
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for (const signal of signals) {
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7
|
if (!signal.atoms)
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"get1HAssignments.js","sourceRoot":"","sources":["../../src/assignment/get1HAssignments.ts"],"names":[],"mappings":"
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1
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+
{"version":3,"file":"get1HAssignments.js","sourceRoot":"","sources":["../../src/assignment/get1HAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,EAAE,iCAAiC,EAAE,MAAM,mBAAmB,CAAC;AAGtE,OAAO,EACL,aAAa,GAEd,MAAM,6BAA6B,CAAC;AAIrC,OAAO,EAAE,gBAAgB,EAAqB,MAAM,0BAA0B,CAAC;AAO/E,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAID,SAAS,mBAAmB,CAC1B,MAAkB;IAElB,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS,EAAE;YACnC,MAAM,IAAI,KAAK,CAAC,qCAAqC,CAAC,CAAC;SACxD;KACF;AACH,CAAC;AAkCD,MAAM,CAAC,KAAK,UAAU,gBAAgB,CACpC,MAAkB,EAClB,QAAkB,EAClB,UAAmC,EAAE;IAErC,IAAI,EACF,eAAe,EACf,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,aAAa,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,MAAM,CAAC,CAAC;IAC5B,mBAAmB,CAAC,aAAa,CAAC,CAAC;IAEnC,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,EAAE,EAAE,GAAG,UAAU,EAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,gBAAgB,CAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,IAAI;KAChC,CAAC,CAAC;AACL,CAAC"}
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"checkIDs.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/checkIDs.ts"],"names":[],"mappings":"
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1
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+
{"version":3,"file":"checkIDs.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/checkIDs.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAUhD,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AAEpD,MAAM,UAAU,QAAQ,CAAC,QAAuB,EAAE;IAChD,IAAI,UAAU,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAkB,CAAC;IACpE,IAAI,OAAO,GAAyB,EAAE,CAAC;IACvC,KAAK,MAAM,WAAW,IAAI,UAAU,EAAE;QACpC,IAAI,CAAC,CAAC,MAAM,IAAI,WAAW,CAAC,EAAE;YAC5B,MAAM,IAAI,KAAK,CACb,uEAAuE,CACxE,CAAC;SACH;QAED,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,WAAW,CAAC;QACjC,IAAI,eAAe,CAAC,WAAW,CAAC,EAAE;YAChC,IAAI,MAAM,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,CAAsB,CAAC;YAC7D,OAAO,CAAC,IAAI,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE,MAAM,EAAE,CAAC,CAAC;SACpC;aAAM;YACL,IAAI,IAAI,GAAG,MAAM,CAAC,WAAW,CAAC,KAAK,CAAqB,CAAC;YACzD,OAAO,CAAC,IAAI,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE,KAAK,EAAE,IAAI,EAAE,CAAC,CAAC;SACzC;KACF;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,MAAM,UAAU,MAAM,CACpB,IAA4B;IAE5B,KAAK,MAAM,OAAO,IAAI,IAAI,EAAE;QAC1B,IAAI,CAAC,OAAO,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,4BAA4B,CAAC,CAAC;QAC/D,KAAK,IAAI,MAAM,IAAI,OAAO,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,CAAC,MAAM,CAAC,EAAE;gBAAE,MAAM,IAAI,KAAK,CAAC,wBAAwB,CAAC,CAAC;SAC3D;KACF;AACH,CAAC;AAED,MAAM,UAAU,MAAM,CAAmC,IAAO;IAC9D,KAAK,MAAM,OAAO,IAAI,IAAI,EAAE;QAC1B,IAAI,CAAC,OAAO,CAAC,EAAE;YAAE,OAAO,CAAC,EAAE,GAAG,UAAU,EAAE,CAAC;QAC3C,KAAK,IAAI,MAAM,IAAI,OAAO,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,CAAC,MAAM,CAAC,EAAE;gBAAE,MAAM,CAAC,EAAE,GAAG,UAAU,EAAE,CAAC;SAC1C;KACF;IACD,MAAM,CAAC,IAAI,CAAC,CAAC;IACb,OAAO,IAAI,CAAC;AACd,CAAC"}
|
|
@@ -1,5 +1,10 @@
|
|
|
1
|
+
import { addMissingShape } from 'ml-gsd';
|
|
2
|
+
import { getShape1D } from 'ml-peak-shape-generator';
|
|
1
3
|
import { peaksToXY } from './peaksToXY';
|
|
2
4
|
export function peakToXY(peak, options) {
|
|
3
|
-
|
|
5
|
+
const newPeak = addMissingShape([peak])[0];
|
|
6
|
+
const factor = getShape1D(newPeak.shape).getFactor();
|
|
7
|
+
const { from = newPeak.x - (peak.width * factor) / options.frequency, to = newPeak.x + (peak.width * factor) / options.frequency, } = options;
|
|
8
|
+
return peaksToXY([peak], { ...options, from, to });
|
|
4
9
|
}
|
|
5
10
|
//# sourceMappingURL=peakToXY.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"peakToXY.js","sourceRoot":"","sources":["../../src/peaks/peakToXY.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"peakToXY.js","sourceRoot":"","sources":["../../src/peaks/peakToXY.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,eAAe,EAAE,MAAM,QAAQ,CAAC;AACzC,OAAO,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AAGrD,OAAO,EAAE,SAAS,EAAoB,MAAM,aAAa,CAAC;AAE1D,MAAM,UAAU,QAAQ,CAAC,IAAe,EAAE,OAAyB;IACjE,MAAM,OAAO,GAAG,eAAe,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC3C,MAAM,MAAM,GAAG,UAAU,CAAC,OAAO,CAAC,KAAK,CAAC,CAAC,SAAS,EAAE,CAAC;IAErD,MAAM,EACJ,IAAI,GAAG,OAAO,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,GAAG,MAAM,CAAC,GAAG,OAAO,CAAC,SAAS,EAC5D,EAAE,GAAG,OAAO,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,GAAG,MAAM,CAAC,GAAG,OAAO,CAAC,SAAS,GAC3D,GAAG,OAAO,CAAC;IAEZ,OAAO,SAAS,CAAC,CAAC,IAAI,CAAC,EAAE,EAAE,GAAG,OAAO,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,CAAC;AACrD,CAAC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"peaksFilterImpurities.js","sourceRoot":"","sources":["../../src/peaks/peaksFilterImpurities.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AAKrD,MAAM,OAAO,GAAG,CAAC,SAAS,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC;AA2B1C;;GAEG;AAEH,MAAM,UAAU,qBAAqB,CACnC,
|
|
1
|
+
{"version":3,"file":"peaksFilterImpurities.js","sourceRoot":"","sources":["../../src/peaks/peaksFilterImpurities.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AAKrD,MAAM,OAAO,GAAG,CAAC,SAAS,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC;AA2B1C;;GAEG;AAEH,MAAM,UAAU,qBAAqB,CACnC,QAAa,EACb,UAAwC,EAAE;IAE1C,IAAI,EAAE,OAAO,EAAE,KAAK,GAAG,KAAK,EAAE,MAAM,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAEzD,IAAI,OAAO,EAAE;QACX,IAAI,OAAO,KAAK,UAAU;YAAE,OAAO,GAAG,MAAM,CAAC;QAC7C,IAAI,OAAO,KAAK,MAAM;YAAE,OAAO,GAAG,OAAO,CAAC;QAC1C,IAAI,iBAAiB,GAAG,UAAU,CAAC,OAAO,CAAC,CAAC;QAC5C,KAAK,IAAI,QAAQ,IAAI,OAAO,EAAE;YAC5B,IAAI,cAAc,GAAG,iBAAiB,CAAC,QAAQ,CAAC,CAAC;YACjD,aAAa,CAAC,QAAQ,EAAE,cAAc,EAAE;gBACtC,KAAK;gBACL,MAAM;gBACN,IAAI,EAAE,QAAQ;aACf,CAAC,CAAC;SACJ;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,aAAa,CACpB,QAAa,EACb,QAA0B,EAC1B,OAA6B;IAE7B,IAAI,EAAE,IAAI,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,OAAO,CAAC;IACtC,IAAI,CAAC,EAAE,SAAS,EAAE,UAAU,CAAC;IAC7B,IAAI,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC;IACxB,OAAO,CAAC,EAAE,EAAE;QACV,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC;QACpB,OAAO,CAAC,EAAE,EAAE;YACV,SAAS,GAAG,KAAK,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC;YACtC,UAAU,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YACzD,IAAI,UAAU,GAAG,SAAS,EAAE;gBAC1B,0LAA0L;gBAC1L,IAAI,MAAM,EAAE;oBACV,QAAQ,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;iBACvB;qBAAM;oBACL,QAAQ,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,CAAC;iBACzB;aACF;SACF;KACF;AACH,CAAC"}
|
|
@@ -1,3 +1,4 @@
|
|
|
1
|
+
import { v4 as generateID } from '@lukeed/uuid';
|
|
1
2
|
import { xyIntegration } from 'ml-spectra-processing';
|
|
2
3
|
import { joinRanges } from '../ranges/utils/joinRanges';
|
|
3
4
|
import jAnalyzer from '../signals/utils/jAnalyzer';
|
|
@@ -14,6 +15,7 @@ function checkSignalAfterCompilePattern(signal) {
|
|
|
14
15
|
}
|
|
15
16
|
const assignSignal = (peak, frequency, nucleus) => {
|
|
16
17
|
return {
|
|
18
|
+
id: generateID(),
|
|
17
19
|
delta: NaN,
|
|
18
20
|
nbPeaks: 1,
|
|
19
21
|
kind: 'signal',
|
|
@@ -132,6 +134,7 @@ export function peaksToRanges(data, peakList, options = {}) {
|
|
|
132
134
|
for (let i = 0; i < signals.length; i++) {
|
|
133
135
|
let signal = signals[i];
|
|
134
136
|
const range = {
|
|
137
|
+
id: generateID(),
|
|
135
138
|
from: signal.integralData.from,
|
|
136
139
|
to: signal.integralData.to,
|
|
137
140
|
integration: signal.integralData.value,
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"peaksToRanges.js","sourceRoot":"","sources":["../../src/peaks/peaksToRanges.ts"],"names":[],"mappings":"
|
|
1
|
+
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|
|
@@ -2,6 +2,9 @@ import { generateSpectrum } from 'spectrum-generator';
|
|
|
2
2
|
import { convertWidthToPPM } from './util/convertWidthToPPM';
|
|
3
3
|
export function peaksToXY(peaks, options) {
|
|
4
4
|
const { frequency, nbPoints = 1024, shape } = options;
|
|
5
|
+
if (!frequency) {
|
|
6
|
+
throw new Error('frequency is mandatory');
|
|
7
|
+
}
|
|
5
8
|
const newPeaks = convertWidthToPPM(peaks, { frequency });
|
|
6
9
|
return generateSpectrum(newPeaks, {
|
|
7
10
|
generator: {
|
|
@@ -21,7 +24,7 @@ function getFromTo(newPeaks, options) {
|
|
|
21
24
|
newPeaks.sort((a, b) => a.x - b.x);
|
|
22
25
|
const firstPeak = newPeaks[0];
|
|
23
26
|
const lastPeak = newPeaks[newPeaks.length - 1];
|
|
24
|
-
const { from = firstPeak.x - firstPeak.width * 2, to = lastPeak.x + lastPeak.width * 2, } = options;
|
|
27
|
+
const { from = firstPeak.x - (firstPeak.width * 2) / options.frequency, to = lastPeak.x + (lastPeak.width * 2) / options.frequency, } = options;
|
|
25
28
|
return {
|
|
26
29
|
from,
|
|
27
30
|
to,
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"peaksToXY.js","sourceRoot":"","sources":["../../src/peaks/peaksToXY.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,gBAAgB,EAAe,MAAM,oBAAoB,CAAC;AAGnE,OAAO,EAAE,iBAAiB,EAAE,MAAM,0BAA0B,CAAC;AAuB7D,MAAM,UAAU,SAAS,CAAC,KAAkB,EAAE,OAAyB;IACrE,MAAM,EAAE,SAAS,EAAE,QAAQ,GAAG,IAAI,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;
|
|
1
|
+
{"version":3,"file":"peaksToXY.js","sourceRoot":"","sources":["../../src/peaks/peaksToXY.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,gBAAgB,EAAe,MAAM,oBAAoB,CAAC;AAGnE,OAAO,EAAE,iBAAiB,EAAE,MAAM,0BAA0B,CAAC;AAuB7D,MAAM,UAAU,SAAS,CAAC,KAAkB,EAAE,OAAyB;IACrE,MAAM,EAAE,SAAS,EAAE,QAAQ,GAAG,IAAI,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAEtD,IAAI,CAAC,SAAS,EAAE;QACd,MAAM,IAAI,KAAK,CAAC,wBAAwB,CAAC,CAAC;KAC3C;IACD,MAAM,QAAQ,GAAG,iBAAiB,CAAC,KAAK,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;IACzD,OAAO,gBAAgB,CAAC,QAAQ,EAAE;QAChC,SAAS,EAAE;YACT,GAAG,SAAS,CAAC,QAAQ,EAAE,OAAO,CAAC;YAC/B,QAAQ;YACR,KAAK;SACN;KACF,CAAC,CAAC;AACL,CAAC;AAED,SAAS,SAAS,CAAC,QAAqB,EAAE,OAAyB;IACjE,IAAI,IAAI,IAAI,OAAO,IAAI,MAAM,IAAI,OAAO,EAAE;QACxC,OAAO;YACL,IAAI,EAAE,OAAO,CAAC,IAAI;YAClB,EAAE,EAAE,OAAO,CAAC,EAAE;SACf,CAAC;KACH;IAED,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;IACnC,MAAM,SAAS,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC;IAC9B,MAAM,QAAQ,GAAG,QAAQ,CAAC,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IAE/C,MAAM,EACJ,IAAI,GAAG,SAAS,CAAC,CAAC,GAAG,CAAC,SAAS,CAAC,KAAK,GAAG,CAAC,CAAC,GAAG,OAAO,CAAC,SAAS,EAC9D,EAAE,GAAG,QAAQ,CAAC,CAAC,GAAG,CAAC,QAAQ,CAAC,KAAK,GAAG,CAAC,CAAC,GAAG,OAAO,CAAC,SAAS,GAC3D,GAAG,OAAO,CAAC;IAEZ,OAAO;QACL,IAAI;QACJ,EAAE;KACH,CAAC;AACJ,CAAC"}
|
|
@@ -6,8 +6,9 @@ import { addDummySignals } from '../signals/addDummySignals';
|
|
|
6
6
|
import { signalsToSpinSystem } from '../signals/simulation/signalsToSpinSystem';
|
|
7
7
|
import { simulateXYPeaks } from '../signals/simulation/simulateXYPeaks';
|
|
8
8
|
import { splitSpinSystem } from '../signals/simulation/splitSpinSystem';
|
|
9
|
+
import { cloneArray } from '../utilities/clone';
|
|
9
10
|
export function solventSuppression(peakList, solvent, options = {}) {
|
|
10
|
-
const peaks =
|
|
11
|
+
const peaks = cloneArray(peakList).sort((a, b) => a.x - b.x);
|
|
11
12
|
const xValues = peaks.map((peak) => peak.x);
|
|
12
13
|
const { markSolventPeaks = false, solventZoneExtension = 1.2 } = options;
|
|
13
14
|
for (const solventSignal of solvent) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"solventSuppression.js","sourceRoot":"","sources":["../../src/peaks/solventSuppression.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,mBAAmB,EAAE,MAAM,uBAAuB,CAAC;AAC5D,OAAO,EAAE,MAAM,EAAE,MAAM,WAAW,CAAC;AACnC,OAAO,EAAE,WAAW,EAAE,MAAM,yBAAyB,CAAC;AACtD,OAAO,EAAE,iBAAiB,EAAE,SAAS,EAAE,MAAM,uBAAuB,CAAC;AAGrE,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAC7D,OAAO,EAAE,mBAAmB,EAAE,MAAM,2CAA2C,CAAC;AAChF,OAAO,EAAE,eAAe,EAAE,MAAM,uCAAuC,CAAC;AACxE,OAAO,EAAE,eAAe,EAAE,MAAM,uCAAuC,CAAC;
|
|
1
|
+
{"version":3,"file":"solventSuppression.js","sourceRoot":"","sources":["../../src/peaks/solventSuppression.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,mBAAmB,EAAE,MAAM,uBAAuB,CAAC;AAC5D,OAAO,EAAE,MAAM,EAAE,MAAM,WAAW,CAAC;AACnC,OAAO,EAAE,WAAW,EAAE,MAAM,yBAAyB,CAAC;AACtD,OAAO,EAAE,iBAAiB,EAAE,SAAS,EAAE,MAAM,uBAAuB,CAAC;AAGrE,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAC7D,OAAO,EAAE,mBAAmB,EAAE,MAAM,2CAA2C,CAAC;AAChF,OAAO,EAAE,eAAe,EAAE,MAAM,uCAAuC,CAAC;AACxE,OAAO,EAAE,eAAe,EAAE,MAAM,uCAAuC,CAAC;AACxE,OAAO,EAAE,UAAU,EAAE,MAAM,oBAAoB,CAAC;AAIhD,MAAM,UAAU,kBAAkB,CAChC,QAAa,EACb,OAAsB,EACtB,UAAyE,EAAE;IAE3E,MAAM,KAAK,GAAG,UAAU,CAAC,QAAQ,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;IAE7D,MAAM,OAAO,GAAG,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;IAE5C,MAAM,EAAE,gBAAgB,GAAG,KAAK,EAAE,oBAAoB,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IAEzE,KAAK,MAAM,aAAa,IAAI,OAAO,EAAE;QACnC,IAAI,cAAc,GAAG,aAAa,CAAC,KAAK;YACtC,CAAC,CAAC,aAAa,CAAC,KAAK;YACrB,CAAC,CAAC,eAAe,CAAC,aAAa,CAAC,CAAC;QACnC,cAAc,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;QAEzC,IAAI,OAAO,GAAG,iBAAiB,CAC7B,OAAO,EACP,cAAc,CAAC,cAAc,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,oBAAoB,CACnE,CAAC;QACF,IAAI,QAAQ,GAAG,iBAAiB,CAC9B,OAAO,EACP,cAAc,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,oBAAoB,CAC3C,CAAC;QAEF,MAAM,SAAS,GAAG,KAAK,CAAC,MAAM,CAC5B,CAAC,IAAI,EAAE,KAAK,EAAE,EAAE,CAAC,KAAK,IAAI,QAAQ,IAAI,KAAK,IAAI,OAAO,CACvD,CAAC;QACF,MAAM,kBAAkB,GAAG,EAAE,CAAC;QAC9B,MAAM,cAAc,GAAG,EAAE,CAAC;QAC1B,MAAM,iBAAiB,GAAG,EAAE,CAAC;QAC7B,KAAK,IAAI,IAAI,IAAI,SAAS,EAAE;YAC1B,MAAM,EAAE,KAAK,EAAE,mBAAmB,EAAE,KAAK,EAAE,YAAY,EAAE,GACvD,sBAAsB,CAAC,IAAI,EAAE,aAAa,EAAE,cAAc,CAAC,CAAC;YAE9D,MAAM,YAAY,GAAG,eAAe,CAAC,mBAAmB,EAAE,SAAS,CAAC,CAAC;YACrE,IAAI,aAAa,GAAG,CAAC,CAAC;YACtB,IAAI,iBAAiB,GAAG,CAAC,CAAC;YAC1B,IAAI,gBAAgB,GAAG,CAAC,CAAC;YAEzB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,YAAY,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBAC5C,iBAAiB,IAAI,IAAI,CAAC,GAAG,CAC3B,mBAAmB,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,YAAY,CAAC,CAAC,CAAC,CAAC,CAAC,CAC7C,CAAC;gBACF,aAAa,IAAI,IAAI,CAAC,GAAG,CAAC,mBAAmB,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,YAAY,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;aACzE;YAED,IAAI,YAAY,CAAC,MAAM,KAAK,CAAC,EAAE;gBAC7B,aAAa,GAAG,MAAM,CAAC,gBAAgB,CAAC;gBACxC,iBAAiB,GAAG,MAAM,CAAC,gBAAgB,CAAC;gBAC5C,gBAAgB,GAAG,MAAM,CAAC,gBAAgB,CAAC;aAC5C;iBAAM;gBACL,gBAAgB,GAAG,WAAW,CAC5B,IAAI,CAAC,GAAG,CAAC,aAAa,CAAC,KAAK,GAAG,YAAY,CAAC,EAC5C,GAAG,CACJ,CAAC;aACH;YAED,kBAAkB,CAAC,IAAI,CAAC,iBAAiB,CAAC,CAAC;YAC3C,cAAc,CAAC,IAAI,CAAC,aAAa,CAAC,CAAC;YACnC,iBAAiB,CAAC,IAAI,CAAC,gBAAgB,CAAC,CAAC;SAC1C;QAED,MAAM,CAAC,YAAY,EAAE,QAAQ,EAAE,WAAW,CAAC,GAAG;YAC5C,kBAAkB;YAClB,cAAc;YACd,iBAAiB;SAClB,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;YACb,MAAM,GAAG,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC;YAC5B,OAAO,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC;QAC7B,CAAC,CAAC,CAAC;QAEH,IAAI,QAAQ,GAAG,CAAC,CAAC,CAAC;QAClB,IAAI,QAAQ,GAAG,MAAM,CAAC,gBAAgB,CAAC;QACvC,IAAI,KAAK,GAAG,EAAE,CAAC;QACf,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC9C,MAAM,KAAK,GACT,CAAC,kBAAkB,CAAC,CAAC,CAAC,GAAG,YAAY;gBACnC,cAAc,CAAC,CAAC,CAAC,GAAG,QAAQ;gBAC5B,CAAC;gBACD,iBAAiB,CAAC,CAAC,CAAC,GAAG,WAAW,CAAC;gBACrC,CAAC,CAAC;YAEJ,KAAK,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;YAClB,IAAI,QAAQ,GAAG,KAAK,EAAE;gBACpB,QAAQ,GAAG,CAAC,CAAC;gBACb,QAAQ,GAAG,KAAK,CAAC;aAClB;SACF;QAED,IAAI,QAAQ,GAAG,CAAC,IAAI,QAAQ,GAAG,CAAC,EAAE;YAChC,IAAI,KAAK,CAAC,+CAA+C,CAAC,CAAC;YAC3D,OAAO,KAAK,CAAC;SACd;QAED,MAAM,EAAE,KAAK,EAAE,mBAAmB,EAAE,GAAG,sBAAsB,CAC3D,SAAS,CAAC,QAAQ,CAAC,EACnB,aAAa,EACb,cAAc,CACf,CAAC;QACF,MAAM,IAAI,GAAG,aAAa,CAAC,mBAAmB,EAAE,SAAS,CAAC,CAAC;QAC3D,MAAM,EAAE,cAAc,EAAE,IAAI,EAAE,GAAG,mBAAmB,CAAC,IAAI,EAAE;YACzD,QAAQ,EAAE,KAAK;SAChB,CAAC,CAAC;QAEH,IAAI,IAAI,GAAG,CAAC,EAAE;YACZ,IAAI,KAAK,CAAC,2BAA2B,CAAC,CAAC;YACvC,OAAO,KAAK,CAAC;SACd;QAED,IAAI,gBAAgB,EAAE;YACpB,KAAK,IAAI,KAAK,IAAI,cAAc,EAAE;gBAChC,KAAK,CAAC,KAAK,GAAG,QAAQ,CAAC,CAAC,IAAI,GAAG,SAAS,CAAC;aAC1C;SACF;aAAM;YACL,cAAc,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;YACrC,KAAK,IAAI,KAAK,IAAI,cAAc,EAAE;gBAChC,KAAK,CAAC,MAAM,CAAC,KAAK,GAAG,QAAQ,EAAE,CAAC,CAAC,CAAC;aACnC;SACF;KACF;IAED,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,eAAe,CACtB,MAAmB,EACnB,UAA2D,EAAE;IAE7D,IAAI,OAAO,GAAG,eAAe,CAAC,CAAC,MAAM,CAAC,CAAC,CAAC;IACxC,IAAI,UAAU,GAAG,mBAAmB,CAAC,OAAO,CAAC,CAAC;IAE9C,MAAM,EAAE,SAAS,GAAG,GAAG,EAAE,cAAc,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IAExD,UAAU,CAAC,QAAQ,GAAG,eAAe,CAAC,UAAU,EAAE;QAChD,SAAS;QACT,cAAc;KACf,CAAC,CAAC;IAEH,MAAM,KAAK,GAAG,eAAe,CAAC,UAAU,CAAC,CAAC;IAC1C,OAAO,KAAK,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC;AAC/C,CAAC;AAED,SAAS,sBAAsB,CAC7B,IAAO,EACP,aAAkB,EAClB,cAAmB;IAEnB,MAAM,mBAAmB,GAAc,IAAI,CAAC,KAAK,CAC/C,IAAI,CAAC,SAAS,CAAC,cAAc,CAAC,CAC/B,CAAC;IACF,mEAAmE;IACnE,IAAI,QAAQ,GAAG,IAAI,CAAC,CAAC,GAAG,aAAa,CAAC,KAAK,CAAC;IAC5C,IAAI,cAAc,CAAC,MAAM,GAAG,CAAC,IAAI,cAAc,CAAC,MAAM,GAAG,CAAC,KAAK,CAAC,EAAE;QAChE,QAAQ,IAAI,cAAc,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;KACjC;I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@@ -0,0 +1,12 @@
|
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1
|
+
import { v4 as generateID } from '@lukeed/uuid';
|
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2
|
+
const { parse, stringify } = JSON;
|
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3
|
+
export function addMissingIDs(peaks, options = {}) {
|
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4
|
+
const { output = parse(stringify(peaks)) } = options;
|
|
5
|
+
for (const peak of output) {
|
|
6
|
+
if (!('id' in peak)) {
|
|
7
|
+
peak.id = generateID();
|
|
8
|
+
}
|
|
9
|
+
}
|
|
10
|
+
return output;
|
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11
|
+
}
|
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12
|
+
//# sourceMappingURL=addMissingIDs.js.map
|
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@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"addMissingIDs.js","sourceRoot":"","sources":["../../../src/peaks/util/addMissingIDs.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,IAAI,CAAC;AAElC,MAAM,UAAU,aAAa,CAC3B,KAAU,EACV,UAA4B,EAAE;IAE9B,MAAM,EAAE,MAAM,GAAG,KAAK,CAAC,SAAS,CAAC,KAAK,CAAC,CAAQ,EAAE,GAAG,OAAO,CAAC;IAC5D,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE;QACzB,IAAI,CAAC,CAAC,IAAI,IAAI,IAAI,CAAC,EAAE;YACnB,IAAI,CAAC,EAAE,GAAG,UAAU,EAAE,CAAC;SACxB;KACF;IAED,OAAO,MAAgC,CAAC;AAC1C,CAAC"}
|
|
@@ -1,22 +1,22 @@
|
|
|
1
|
+
import { hasProperty } from '../../utilities/hasProperty';
|
|
2
|
+
const { parse, stringify } = JSON;
|
|
1
3
|
/**
|
|
2
4
|
* convert width and fwhm to ppm
|
|
3
5
|
*/
|
|
4
6
|
export function convertWidth(peaks, options) {
|
|
5
|
-
const { frequency, convertTo, output =
|
|
7
|
+
const { frequency, convertTo, output = parse(stringify(peaks)), } = options;
|
|
6
8
|
const convert = getConverter(convertTo, frequency);
|
|
7
9
|
for (const peak of output) {
|
|
8
10
|
peak.width = convert(peak.width);
|
|
9
|
-
if (
|
|
10
|
-
|
|
11
|
-
|
|
11
|
+
if (hasProperty(peak, 'shape')) {
|
|
12
|
+
const shape = peak.shape;
|
|
13
|
+
if (shape.fwhm) {
|
|
14
|
+
shape.fwhm = convert(shape.fwhm);
|
|
12
15
|
}
|
|
13
16
|
}
|
|
14
17
|
}
|
|
15
18
|
return output;
|
|
16
19
|
}
|
|
17
|
-
function hasShape(peak) {
|
|
18
|
-
return 'shape' in peak;
|
|
19
|
-
}
|
|
20
20
|
function getConverter(convertTo, frequency) {
|
|
21
21
|
switch (convertTo) {
|
|
22
22
|
case 'ppm':
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"convertWidth.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidth.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"convertWidth.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidth.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,WAAW,EAAE,MAAM,6BAA6B,CAAC;AAG1D,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,IAAI,CAAC;AASlC;;GAEG;AACH,MAAM,UAAU,YAAY,CAC1B,KAAU,EACV,OAA+B;IAE/B,MAAM,EACJ,SAAS,EACT,SAAS,EACT,MAAM,GAAG,KAAK,CAAC,SAAS,CAAC,KAAK,CAAC,CAAQ,GACxC,GAAG,OAAO,CAAC;IAEZ,MAAM,OAAO,GAAG,YAAY,CAAC,SAAS,EAAE,SAAS,CAAC,CAAC;IAEnD,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE;QACzB,IAAI,CAAC,KAAK,GAAG,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;QACjC,IAAI,WAAW,CAAC,IAAI,EAAE,OAAO,CAAC,EAAE;YAC9B,MAAM,KAAK,GAAG,IAAI,CAAC,KAAgB,CAAC;YACpC,IAAI,KAAK,CAAC,IAAI,EAAE;gBACd,KAAK,CAAC,IAAI,GAAG,OAAO,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;aAClC;SACF;KACF;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,YAAY,CAAC,SAAiB,EAAE,SAAiB;IACxD,QAAQ,SAAS,EAAE;QACjB,KAAK,KAAK;YACR,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC,KAAK,IAAI;YACP,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC;YACE,MAAM,IAAI,KAAK,CAAC,+BAA+B,SAAS,EAAE,CAAC,CAAC;KAC/D;AACH,CAAC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"convertWidthToHz.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToHz.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,YAAY,EAAuB,MAAM,gBAAgB,CAAC;AAInE,MAAM,UAAU,gBAAgB,
|
|
1
|
+
{"version":3,"file":"convertWidthToHz.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToHz.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,YAAY,EAAuB,MAAM,gBAAgB,CAAC;AAInE,MAAM,UAAU,gBAAgB,CAC9B,KAAU,EACV,OAA0B;IAE1B,OAAO,YAAY,CAAC,KAAK,EAAE,EAAE,GAAG,OAAO,EAAE,SAAS,EAAE,IAAI,EAAE,CAAC,CAAC;AAC9D,CAAC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"convertWidthToPPM.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToPPM.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;AAG9C,MAAM,UAAU,iBAAiB,
|
|
1
|
+
{"version":3,"file":"convertWidthToPPM.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToPPM.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;AAG9C,MAAM,UAAU,iBAAiB,CAC/B,KAAU,EACV,OAA0B;IAE1B,OAAO,YAAY,CAAC,KAAK,EAAE,EAAE,GAAG,OAAO,EAAE,SAAS,EAAE,KAAK,EAAE,CAAC,CAAC;AAC/D,CAAC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"determineRealTop.js","sourceRoot":"","sources":["../../../src/peaks/util/determineRealTop.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,kBAAkB,EAAE,MAAM,wBAAwB,CAAC;AAE5D,OAAO,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AAErD,MAAM,WAAW,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAChD,MAAM,WAAW,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAChD,MAAM,YAAY,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAC7E,MAAM,YAAY,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAI7E,MAAM,UAAU,gBAAgB,
|
|
1
|
+
{"version":3,"file":"determineRealTop.js","sourceRoot":"","sources":["../../../src/peaks/util/determineRealTop.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,kBAAkB,EAAE,MAAM,wBAAwB,CAAC;AAE5D,OAAO,EAAE,UAAU,EAAE,MAAM,yBAAyB,CAAC;AAErD,MAAM,WAAW,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAChD,MAAM,WAAW,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAChD,MAAM,YAAY,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAC7E,MAAM,YAAY,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;AAI7E,MAAM,UAAU,gBAAgB,CAAmB,KAAU,EAAE,OAAY;IACzE,IAAI,EAAE,KAAK,EAAE,YAAY,EAAE,YAAY,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,OAAO,CAAC;IAC5E,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACrC,IAAI,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;QACpC,IAAI,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;QAEpC,IAAI,YAAY,GAAG,MAAM,GAAG,MAAM,GAAG,KAAK,CAAC;QAC3C,IAAI,EAAE,KAAK,EAAE,KAAK,EAAE,GAAG,YAAY,CAAC,YAAY,EAAE;YAChD,MAAM;YACN,MAAM;YACN,KAAK;YACL,KAAK,EAAE,CAAC;SACT,CAAC,CAAC;QACH,YAAY,GAAG,KAAK;YAClB,CAAC,CAAC,KAAK;YACP,CAAC,CAAC,YAAY,CAAC,YAAY,EAAE;gBACzB,MAAM;gBACN,MAAM;gBACN,KAAK;gBACL,KAAK,EAAE,CAAC;aACT,CAAC,CAAC,KAAK,CAAC;QAEb,IAAI,kBAAkB,GAAG,WAAW,CAAC,YAAY,EAAE;YACjD,KAAK;YACL,KAAK,EAAE,YAAY;YACnB,IAAI;YACJ,IAAI;YACJ,IAAI;YACJ,IAAI;SACL,CAAC,CAAC;QAEH,KAAK,CAAC,CAAC,CAAC,GAAG,MAAM,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,EAAE,kBAAkB,CAAC,CAAC;KACxD;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED,SAAS,YAAY,CACnB,IAAU,EACV,OAAyE;IAEzE,IAAI,EAAE,MAAM,EAAE,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC/C,IAAI,YAAY,GAAG,MAAM,GAAG,MAAM,GAAG,KAAK,CAAC;IAC3C,IAAI,CAAC,UAAU,EAAE,UAAU,CAAC,GAC1B,KAAK,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,YAAY,EAAE,YAAY,CAAC,CAAC,CAAC,CAAC,CAAC,WAAW,EAAE,WAAW,CAAC,CAAC;IAExE,IAAI,KAAK,GAAG,KAAK,CAAC;IAClB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,UAAU,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC1C,IAAI,CAAC,GAAG,MAAM,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC;QAC/B,IAAI,CAAC,GAAG,MAAM,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC;QAC/B,IAAI,IAAI,CAAC,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC,IAAI,IAAI,CAAC,YAAY,CAAC,EAAE;YAC7C,KAAK,GAAG,IAAI,CAAC;YACb,IAAI,cAAc,GAAG,CAAC,GAAG,CAAC,GAAG,KAAK,CAAC;YACnC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,WAAW,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBAC3C,IAAI,EAAE,GAAG,CAAC,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;gBAC5B,IAAI,EAAE,GAAG,CAAC,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC;gBAC5B,IAAI,IAAI,CAAC,EAAE,GAAG,EAAE,GAAG,KAAK,CAAC,GAAG,IAAI,CAAC,cAAc,CAAC,EAAE;oBAChD,KAAK,GAAG,KAAK,CAAC;oBACd,MAAM;iBACP;aACF;YACD,IAAI,KAAK,EAAE;gBACT,YAAY,GAAG,cAAc,CAAC;aAC/B;SACF;KACF;IAED,OAAO,EAAE,KAAK,EAAE,YAAY,EAAE,KAAK,EAAE,CAAC;AACxC,CAAC;AAED,SAAS,WAAW,CAClB,IAA6B,EAC7B,OAOC;IAED,IAAI,EAAE,KAAK,EAAE,KAAK,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,GAAG,OAAO,CAAC;IAEvD,IAAI,KAAK,GAAG,IAAI,CAAC,MAAM,GAAG,KAAK,CAAC;IAEhC,IAAI,SAAS,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAC5C,IAAI,SAAS,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAE5C,IAAI,GAAG,GAAG,KAAK,GAAG,KAAK,CAAC;IACxB,IAAI,GAAG,GAAG,CAAC,KAAK,GAAG,GAAG,CAAC,GAAG,KAAK,CAAC;IAEhC,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,MAAM,GAAG,CAAC,CAAC;IAEf,IAAI,GAAG,GAAG,MAAM,CAAC,gBAAgB,CAAC;IAClC,IAAI,CAAC,GAAG,IAAI,KAAK,CAAC,WAAW,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IAC1C,IAAI,KAAK,GAAG,IAAI,KAAK,CAAC,WAAW,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IAC9C,KAAK,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,EAAE,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QACnC,KAAK,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE,KAAK,CAAC,EAAE,CAAC,GAAG,EAAE,EAAE,EAAE;YAC7C,IAAI,KAAK,GAAG,IAAI,CAAC,GAAG,GAAG,CAAC,GAAG,CAAC,GAAG,GAAG,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC;YAC9C,IAAI,GAAG,GAAG,KAAK;gBAAE,GAAG,GAAG,KAAK,CAAC;YAC7B,CAAC,CAAC,MAAM,GAAG,CAAC,GAAG,CAAC,MAAM,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,GAAG,KAAK,CAAC;SAC1C;KACF;IAED,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE;QAAE,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC;IAE/C,IAAI,SAAS,GAAG,CAAC,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC;IACpD,IAAI,SAAS,GAAG,CAAC,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,CAAC,EAAE,CAAC,GAAG,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC;IAC7D,IAAI,aAAa,GAAG,CAAC,MAAM,EAAE,MAAM,EAAE,CAAC,CAAC,MAAM,GAAG,MAAM,GAAG,CAAC,CAAC,EAAE,GAAG,EAAE,GAAG,CAAC,CAAC;IACvE,IAAI,kBAAkB,GAAG,CAAC,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,EAAE,IAAI,CAAC,CAAC;IACxD,IAAI,IAAI,GAAG,eAAe,CAAC,SAAS,EAAE,SAAS,EAAE,CAAC,CAAC,CAAC;IAEpD,IAAI,IAAI,GAAG,kBAAkB,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,IAAI,EAAE;QACtD,OAAO,EAAE,GAAG;QACZ,aAAa,EAAE,GAAG;QAClB,cAAc,EAAE,IAAI;QACpB,aAAa;QACb,kBAAkB;QAClB,SAAS;QACT,SAAS;KACV,CAAC,CAAC,eAAe,CAAC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|
|
@@ -0,0 +1,10 @@
|
|
|
1
|
+
import { v4 as generateID } from '@lukeed/uuid';
|
|
2
|
+
const { parse, stringify } = JSON;
|
|
3
|
+
export function setIDs(peaks, options = {}) {
|
|
4
|
+
const output = (options.output || parse(stringify(peaks)));
|
|
5
|
+
for (const peak of output) {
|
|
6
|
+
peak.id = generateID();
|
|
7
|
+
}
|
|
8
|
+
return output;
|
|
9
|
+
}
|
|
10
|
+
//# sourceMappingURL=setIDs.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"setIDs.js","sourceRoot":"","sources":["../../../src/peaks/util/setIDs.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,MAAM,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,IAAI,CAAC;AAElC,MAAM,UAAU,MAAM,CAAI,KAAU,EAAE,UAA4B,EAAE;IAClE,MAAM,MAAM,GAAG,CAAC,OAAO,CAAC,MAAM,IAAI,KAAK,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAErD,CAAC;IACL,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE;QACzB,IAAI,CAAC,EAAE,GAAG,UAAU,EAAE,CAAC;KACxB;IAED,OAAO,MAAgC,CAAC;AAC1C,CAAC"}
|
|
@@ -1,4 +1,6 @@
|
|
|
1
|
+
import { v4 as generateID } from '@lukeed/uuid';
|
|
1
2
|
import fetch from 'cross-fetch';
|
|
3
|
+
import { setIDs } from '../peaks/util/setIDs';
|
|
2
4
|
import { signalsToRanges } from '../signals/signalsToRanges';
|
|
3
5
|
import { fetchPrediction } from './utils/fetchPrediction';
|
|
4
6
|
import { flatGroupedDiaIDs } from './utils/flatGroupedDiaIDs';
|
|
@@ -63,6 +65,7 @@ function formatSignals(predictions) {
|
|
|
63
65
|
for (const prediction of predictions) {
|
|
64
66
|
const { atoms, nbAtoms, delta, diaIDs, statistic } = prediction;
|
|
65
67
|
const signal = {
|
|
68
|
+
id: generateID(),
|
|
66
69
|
delta: delta || NaN,
|
|
67
70
|
atoms,
|
|
68
71
|
diaIDs,
|
|
@@ -88,6 +91,6 @@ function joinSignalByDiaID(signals) {
|
|
|
88
91
|
joinedSignals[diaID].atoms.push(...signal.atoms);
|
|
89
92
|
}
|
|
90
93
|
}
|
|
91
|
-
return Object.values(joinedSignals);
|
|
94
|
+
return setIDs(Object.values(joinedSignals));
|
|
92
95
|
}
|
|
93
96
|
//# sourceMappingURL=predictCarbon.js.map
|