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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declare module 'ml-gsd' {
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export interface XYNumberArray {
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x: Array<number> | Float64Array;
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y: Array<number> | Float64Array;
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}
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export interface GSDOptions {
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/**
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* Noise threshold in spectrum y units. Default is three/thresholdFactor times the absolute median of data.y.
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* @default `median(data.y) * (options.thresholdFactor || 3)`
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*/
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noiseLevel?: number;
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/**
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* Threshold to determine if a given peak should be considered as a noise, bases on its relative height compared to the highest peak.
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* @default 0.01
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*/
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minMaxRatio?: number;
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/**
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* 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.
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* @default 0.00025
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*/
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broadRatio?: number;
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/**
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* Select the peak intensities from a smoothed version of the independent variables.
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smoothY?: boolean;
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/**
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* if it is true, it optimizes the x and intensity by extrapolation.
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* @default false
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*/
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realTopDetection?: boolean;
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/**
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* options to shape used to adapt the FWHM
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* @default {kind:'gaussian'}
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*/
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shape?: { kind: string };
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/**
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* Options for savitz Golay
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*/
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sgOptions?: { windowSize: number; polynomial: number };
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/**
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* filter based on intensity of the first derive.
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*/
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/**
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* Peaks are local maximum(true) or minimum(false)
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maxCriteria?: boolean;
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/**
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* Filters based on the amplitude of the first derivative
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derivativeThreshold?: number;
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/**
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* Factor to multiply the calculated height (usually 2)
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heightFactor?: number;
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export interface GSDPeak {
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y: number;
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shape: {
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width: number;
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noiseLevel?: number;
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soft?: boolean;
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kind?: string;
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};
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}
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export interface OptimizePeaksOptions {
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* factor to determine the width at the moment to group the peaks in signals in 'GSD.optimizePeaks' function.
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/**
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shape?: { kind: string };
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export interface OptimizationOptions {
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* represent the algorithm to optimize.
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export interface OptimizedPeak {
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shape: {
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export function gsd(data: XYNumberArray, options?: GSDOptions): GSDPeak[];
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export function optimizePeaks(
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peakList: GSDPeak[],
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options?: OptimizePeaksOptions,
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peakList: GSDPeak[],
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export interface JoinBroadPeaksOptions {
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width: number;
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optimization: OptimizationOptions;
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}
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export function groupPeaks(peakList: GSDPeak[], factor?: number): GSDPeak[][];
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export function broadenPeaks(
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peakList: GSDPeak[],
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options?: {
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factor: number;
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): GSDPeak[];
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}
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