nmr-processing 6.0.0 → 6.0.1
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/get1HAssignments.d.ts +2 -2
- package/lib/{types → assignment}/nmrAssigment.d.ts +2 -2
- package/lib/{types → assignment}/nmrAssigment.js +0 -0
- package/lib/assignment/nmrAssigment.js.map +1 -0
- package/lib/assignment/utils/createMapPossibleAssignments.d.ts +1 -1
- package/lib/databases/DatabaseNMREntry.d.ts +1 -1
- package/lib/index.d.ts +8 -9
- package/lib/ml-matrix-convolution.d.ts +8 -0
- package/lib/ml-matrix-convolution.js +2 -0
- package/lib/ml-matrix-convolution.js.map +1 -0
- package/lib/ml-simple-clustering.d.ts +8 -0
- package/lib/ml-simple-clustering.js +2 -0
- package/lib/ml-simple-clustering.js.map +1 -0
- package/lib/{types → peaks}/NMRPeak1D.d.ts +0 -0
- package/lib/{types → peaks}/NMRPeak1D.js +0 -0
- package/{lib-esm/types → lib/peaks}/NMRPeak1D.js.map +1 -1
- package/lib/peaks/peaksFilterImpurities.d.ts +1 -1
- package/lib/peaks/peaksFilterImpurities.js.map +1 -1
- package/lib/peaks/peaksToRanges.d.ts +2 -2
- package/lib/peaks/util/jAnalyzer.d.ts +2 -2
- package/lib/peaks/util/joinRanges.d.ts +1 -1
- package/lib/peaks/util/peakOptimizer.d.ts +1 -1
- package/lib/{types → prediction}/dataStructure.d.ts +0 -0
- package/lib/{types → prediction}/dataStructure.js +0 -0
- package/lib/prediction/dataStructure.js.map +1 -0
- package/lib/prediction/predictAll.d.ts +1 -1
- package/lib/prediction/predictAll.js.map +1 -1
- package/lib/prediction/predictCOSY.d.ts +1 -1
- package/lib/prediction/predictCOSY.js.map +1 -1
- package/lib/prediction/predictCarbon.d.ts +2 -2
- package/lib/prediction/predictCarbon.js.map +1 -1
- package/lib/prediction/predictHMBC.d.ts +1 -1
- package/lib/prediction/predictHMBC.js.map +1 -1
- package/lib/prediction/predictHSQC.d.ts +1 -1
- package/lib/prediction/predictHSQC.js.map +1 -1
- package/lib/prediction/predictProton.d.ts +1 -1
- package/lib/prediction/predictProton.js.map +1 -1
- package/lib/{types → prediction}/prediction1D.d.ts +2 -2
- package/lib/{types → prediction}/prediction1D.js +0 -0
- package/lib/prediction/prediction1D.js.map +1 -0
- package/lib/prediction/utils/fetchPrediction.d.ts +1 -1
- package/lib/prediction/utils/getFilteredIDiaIDs.d.ts +1 -1
- package/lib/prediction/utils/getPredictions.d.ts +1 -1
- package/lib/prediction/utils/predict2D.d.ts +2 -2
- package/lib/prediction/utils/queryByHOSE.d.ts +1 -1
- package/lib/ranges/rangesToACS.d.ts +1 -1
- package/lib/ranges/rangesToXY.d.ts +1 -1
- package/lib/ranges/rangesToXY.js.map +1 -1
- package/lib/signal/signalJoinCouplings.d.ts +1 -1
- package/lib/signal/signalMultiplicityPattern.d.ts +1 -1
- package/lib/{types → signals}/NMRSignal1D.d.ts +1 -1
- package/lib/{types → signals}/NMRSignal1D.js +0 -0
- package/lib/{types → signals}/NMRSignal1D.js.map +1 -1
- package/lib/signals/hackSignalsToXY.d.ts +1 -1
- package/lib/{types → signals}/jcoupling.d.ts +0 -0
- package/lib/{types → signals}/jcoupling.js +0 -0
- package/lib/{types → signals}/jcoupling.js.map +1 -1
- package/lib/signals/signals2DToZ.d.ts +1 -1
- package/lib/signals/signalsJoin.d.ts +3 -3
- package/lib/signals/signalsJoin.js.map +1 -1
- package/lib/signals/signalsToRanges.d.ts +2 -2
- package/lib/signals/signalsToRanges.js.map +1 -1
- package/lib/signals/signalsToXY.d.ts +1 -1
- package/lib/signals/simulation/signalsToSpinSystem.d.ts +2 -2
- package/lib/signals/simulation/simulate1D.d.ts +1 -1
- package/lib/signals/simulation/splitSpinSystem.d.ts +1 -1
- package/lib/{types → signals}/spinSystem.d.ts +0 -0
- package/lib/{types → signals}/spinSystem.js +0 -0
- package/lib/{types → signals}/spinSystem.js.map +1 -1
- package/lib/{types → utilities}/MakeMandatory.d.ts +0 -0
- package/lib/{types → utilities}/MakeMandatory.js +0 -0
- package/lib/utilities/MakeMandatory.js.map +1 -0
- package/lib/utilities/rangeFromSignal.d.ts +1 -1
- package/lib/utilities/resurrect.d.ts +1 -1
- package/lib/utilities/resurrectRange.d.ts +1 -1
- package/lib/{types → xy}/NMRRange.d.ts +1 -1
- package/lib/{types → xy}/NMRRange.js +0 -0
- package/lib/{types → xy}/NMRRange.js.map +1 -1
- package/lib/xy/xyAutoRangesPicking.d.ts +2 -2
- package/lib/xy/xyAutoRangesPicking.js.map +1 -1
- package/lib/{types → xyz}/NMRSignal2D.d.ts +0 -1
- package/lib/{types → xyz}/NMRSignal2D.js +0 -0
- package/lib/{types → xyz}/NMRSignal2D.js.map +1 -1
- package/lib/{types → xyz}/NMRZone.d.ts +0 -0
- package/lib/{types → xyz}/NMRZone.js +0 -0
- package/lib/{types → xyz}/NMRZone.js.map +1 -1
- package/lib/xyz/xyzAutoZonesPicking.d.ts +2 -2
- package/lib/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib/xyz/xyzJResAnalyzer.d.ts +1 -1
- package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
- package/lib-esm/{types → assignment}/nmrAssigment.js +0 -0
- package/lib-esm/assignment/nmrAssigment.js.map +1 -0
- package/lib-esm/ml-matrix-convolution.js +2 -0
- package/lib-esm/ml-matrix-convolution.js.map +1 -0
- package/lib-esm/ml-simple-clustering.js +2 -0
- package/lib-esm/ml-simple-clustering.js.map +1 -0
- package/lib-esm/{types → peaks}/NMRPeak1D.js +0 -0
- package/{lib/types → lib-esm/peaks}/NMRPeak1D.js.map +1 -1
- package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
- package/lib-esm/{types → prediction}/dataStructure.js +0 -0
- package/lib-esm/prediction/dataStructure.js.map +1 -0
- package/lib-esm/prediction/predictAll.js.map +1 -1
- package/lib-esm/prediction/predictCOSY.js.map +1 -1
- package/lib-esm/prediction/predictCarbon.js.map +1 -1
- package/lib-esm/prediction/predictHMBC.js.map +1 -1
- package/lib-esm/prediction/predictHSQC.js.map +1 -1
- package/lib-esm/prediction/predictProton.js.map +1 -1
- package/lib-esm/{types → prediction}/prediction1D.js +0 -0
- package/lib-esm/prediction/prediction1D.js.map +1 -0
- package/lib-esm/ranges/rangesToXY.js.map +1 -1
- package/lib-esm/{types → signals}/NMRSignal1D.js +0 -0
- package/lib-esm/{types → signals}/NMRSignal1D.js.map +1 -1
- package/lib-esm/{types → signals}/jcoupling.js +0 -0
- package/lib-esm/{types → signals}/jcoupling.js.map +1 -1
- package/lib-esm/signals/signalsJoin.js.map +1 -1
- package/lib-esm/signals/signalsToRanges.js.map +1 -1
- package/lib-esm/{types → signals}/spinSystem.js +0 -0
- package/lib-esm/{types → signals}/spinSystem.js.map +1 -1
- package/lib-esm/{types → utilities}/MakeMandatory.js +0 -0
- package/lib-esm/utilities/MakeMandatory.js.map +1 -0
- package/lib-esm/{types → xy}/NMRRange.js +0 -0
- package/lib-esm/{types → xy}/NMRRange.js.map +1 -1
- package/lib-esm/xy/xyAutoRangesPicking.js.map +1 -1
- package/lib-esm/{types → xyz}/NMRSignal2D.js +0 -0
- package/lib-esm/{types → xyz}/NMRSignal2D.js.map +1 -1
- package/lib-esm/{types → xyz}/NMRZone.js +0 -0
- package/lib-esm/{types → xyz}/NMRZone.js.map +1 -1
- package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
- package/package.json +10 -10
- package/src/assignment/get13CAssignments.ts +1 -1
- package/src/assignment/get1HAssignments.ts +2 -2
- package/src/{types → assignment}/nmrAssigment.ts +2 -2
- package/src/assignment/utils/createMapPossibleAssignments.ts +1 -1
- package/src/databases/DatabaseNMREntry.ts +1 -1
- package/src/index.ts +8 -9
- package/src/{types/ml-levenberg-marquardt/index.d.ts → ml-levenberg-marquardt.d.ts} +0 -0
- package/src/{types/ml-matrix-convolution/index.d.ts → ml-matrix-convolution.ts} +0 -0
- package/src/{types/ml-matrix-peaks-finder/index.d.ts → ml-matrix-peaks-finder.d.ts} +0 -0
- package/src/{types/ml-simple-clustering/index.d.ts → ml-simple-clustering.ts} +0 -0
- package/src/{types/ml-sparse-matrix/index.d.ts → ml-sparse-matrix.d.ts} +0 -0
- package/src/{types/ml-spectra-processing/index.d.ts → ml-spectra-processing.d.ts} +0 -0
- package/src/{types/ml-tree-set/index.d.ts → ml-tree-set.d.ts} +0 -0
- package/src/{types/modules/nmr-parser.ts → nmr-parser.d.ts} +0 -0
- package/src/{types/openchemlib-utils/index..d.ts → openchemlib.d.ts} +0 -0
- package/src/{types → peaks}/NMRPeak1D.ts +0 -0
- package/src/peaks/peaksFilterImpurities.ts +2 -1
- package/src/peaks/peaksToRanges.ts +4 -4
- package/src/peaks/util/jAnalyzer.ts +2 -2
- package/src/peaks/util/joinRanges.ts +1 -1
- package/src/peaks/util/peakOptimizer.ts +1 -1
- package/src/{types → prediction}/dataStructure.ts +0 -0
- package/src/prediction/predictAll.ts +1 -2
- package/src/prediction/predictCOSY.ts +1 -2
- package/src/prediction/predictCarbon.ts +4 -4
- package/src/prediction/predictHMBC.ts +1 -2
- package/src/prediction/predictHSQC.ts +1 -2
- package/src/prediction/predictProton.ts +3 -2
- package/src/{types → prediction}/prediction1D.ts +2 -2
- package/src/prediction/utils/fetchPrediction.ts +1 -1
- package/src/prediction/utils/getPredictions.ts +1 -1
- package/src/prediction/utils/predict2D.ts +4 -4
- package/src/prediction/utils/queryByHOSE.ts +1 -1
- package/src/ranges/rangesToACS.ts +2 -2
- package/src/ranges/rangesToXY.ts +3 -3
- package/src/signal/signalJoinCouplings.ts +3 -3
- package/src/signal/signalMultiplicityPattern.ts +1 -1
- package/src/{types → signals}/NMRSignal1D.ts +2 -1
- package/src/signals/hackSignalsToXY.ts +2 -2
- package/src/{types → signals}/jcoupling.ts +0 -0
- package/src/signals/signals2DToZ.ts +1 -1
- package/src/signals/signalsJoin.ts +4 -3
- package/src/signals/signalsToRanges.ts +4 -3
- package/src/signals/signalsToXY.ts +3 -3
- package/src/signals/simulation/signalsToSpinSystem.ts +4 -4
- package/src/signals/simulation/simulate1D.ts +1 -1
- package/src/signals/simulation/splitSpinSystem.ts +1 -1
- package/src/{types → signals}/spinSystem.ts +0 -0
- package/src/{types → utilities}/MakeMandatory.ts +0 -0
- package/src/utilities/rangeFromSignal.ts +1 -1
- package/src/utilities/resurrect.ts +1 -1
- package/src/utilities/resurrectRange.ts +2 -2
- package/src/{types → xy}/NMRRange.ts +1 -1
- package/src/xy/xyAutoRangesPicking.ts +3 -2
- package/src/{types → xyz}/NMRSignal2D.ts +0 -2
- package/src/{types → xyz}/NMRZone.ts +0 -0
- package/src/xyz/xyzAutoZonesPicking.ts +4 -3
- package/src/xyz/xyzJResAnalyzer.ts +3 -2
- package/lib/types/MakeMandatory.js.map +0 -1
- package/lib/types/XYNumberArray.d.ts +0 -4
- package/lib/types/XYNumberArray.js +0 -3
- package/lib/types/XYNumberArray.js.map +0 -1
- package/lib/types/dataStructure.js.map +0 -1
- package/lib/types/modules/nmr-parser.d.ts +0 -11
- package/lib/types/modules/nmr-parser.js +0 -2
- package/lib/types/modules/nmr-parser.js.map +0 -1
- package/lib/types/nmrAssigment.js.map +0 -1
- package/lib/types/prediction1D.js.map +0 -1
- package/lib/types/prediction2D.d.ts +0 -0
- package/lib/types/prediction2D.js +0 -2
- package/lib/types/prediction2D.js.map +0 -1
- package/lib-esm/types/MakeMandatory.js.map +0 -1
- package/lib-esm/types/XYNumberArray.js +0 -2
- package/lib-esm/types/XYNumberArray.js.map +0 -1
- package/lib-esm/types/dataStructure.js.map +0 -1
- package/lib-esm/types/modules/nmr-parser.js +0 -2
- package/lib-esm/types/modules/nmr-parser.js.map +0 -1
- package/lib-esm/types/nmrAssigment.js.map +0 -1
- package/lib-esm/types/prediction1D.js.map +0 -1
- package/lib-esm/types/prediction2D.js +0 -2
- package/lib-esm/types/prediction2D.js.map +0 -1
- package/src/types/XYNumberArray.ts +0 -4
- package/src/types/prediction2D.ts +0 -0
package/src/index.ts
CHANGED
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@@ -34,15 +34,14 @@ export * from './databases/getDatabase';
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export * from './databases/carbonImpurities';
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export * from './databases/protonImpurities';
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export type { NMRSignal1D } from './
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export type { NMRSignal2D } from './
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export type { NMRRange } from './
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export type { NMRZone } from './
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export type {
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export type {
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export type { Jcoupling } from './types/jcoupling';
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export type { NMRSignal1D } from './signals/NMRSignal1D';
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export type { NMRSignal2D } from './xyz/NMRSignal2D';
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export type { NMRRange } from './xy/NMRRange';
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export type { NMRZone } from './xyz/NMRZone';
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export type { NMRPeak1D } from './peaks/NMRPeak1D';
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export type { Prediction1D } from './prediction/prediction1D';
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export type { Jcoupling } from './signals/jcoupling';
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export type {
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DataBaseStructure,
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} from './
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} from './prediction/dataStructure';
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import { impurities } from '../constants/impurities';
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import type { ImpuritySignal } from '../constants/impurities';
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import type { NMRPeak1D } from './NMRPeak1D';
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import type { DataXY } from 'cheminfo-types';
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import type { NMRSignal1D } from '../types/NMRSignal1D';
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import type { NMRSignal1D } from '../signals/NMRSignal1D';
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import type { NMRRange } from '../xy/NMRRange';
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import type { NMRPeak1D } from '../NMRPeak1D';
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/*
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5
3
|
import { predictCarbon, PredictCarbonOptions } from './predictCarbon';
|
|
6
4
|
import { predictProton, PredictProtonOptions } from './predictProton';
|
|
5
|
+
import type { Prediction1D } from './prediction1D';
|
|
7
6
|
import { predict2D, Predictor } from './utils/predict2D';
|
|
8
7
|
|
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9
8
|
export interface PredictHSQCOptions {
|
|
@@ -7,10 +7,11 @@ import {
|
|
|
7
7
|
getDiastereotopicAtomIDs,
|
|
8
8
|
} from 'openchemlib-utils';
|
|
9
9
|
|
|
10
|
+
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
10
11
|
import { signalsJoin } from '../signals/signalsJoin';
|
|
11
12
|
import { signalsToRanges } from '../signals/signalsToRanges';
|
|
12
|
-
|
|
13
|
-
import type { Prediction1D } from '
|
|
13
|
+
|
|
14
|
+
import type { Prediction1D } from './prediction1D';
|
|
14
15
|
|
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15
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|
/**
|
|
16
17
|
* Makes a prediction using proton.
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import type { Molecule } from 'openchemlib';
|
|
2
2
|
|
|
3
|
-
import type {
|
|
4
|
-
import type {
|
|
3
|
+
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
4
|
+
import type { NMRRange } from '../xy/NMRRange';
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5
5
|
|
|
6
6
|
export interface Prediction1D {
|
|
7
7
|
molfile: string;
|
|
@@ -11,12 +11,12 @@ import type {
|
|
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11
11
|
PathInfo,
|
|
12
12
|
} from 'openchemlib-utils';
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13
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-
import type {
|
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15
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-
import type {
|
|
16
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-
import type { NMRSignal2D } from '../../
|
|
17
|
-
import type { Prediction1D } from '../../types/prediction1D';
|
|
14
|
+
import type { NMRSignal1D } from '../../signals/NMRSignal1D';
|
|
15
|
+
import type { MakeMandatory } from '../../utilities/MakeMandatory';
|
|
16
|
+
import type { NMRSignal2D } from '../../xyz/NMRSignal2D';
|
|
18
17
|
import type { PredictCarbon, PredictCarbonOptions } from '../predictCarbon';
|
|
19
18
|
import type { PredictProton, PredictProtonOptions } from '../predictProton';
|
|
19
|
+
import type { Prediction1D } from '../prediction1D';
|
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20
20
|
|
|
21
21
|
import { getNuclei } from './getNuclei';
|
|
22
22
|
import { getPredictions } from './getPredictions';
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import { signalJoinCouplings } from '../signal/signalJoinCouplings';
|
|
2
2
|
import { signalMultiplicityPattern } from '../signal/signalMultiplicityPattern';
|
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3
|
-
import type {
|
|
4
|
-
import type {
|
|
3
|
+
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
4
|
+
import type { NMRRange } from '../xy/NMRRange';
|
|
5
5
|
|
|
6
6
|
const globalOptions = {
|
|
7
7
|
h: {
|
package/src/ranges/rangesToXY.ts
CHANGED
|
@@ -3,10 +3,10 @@ import arraySequentialFill from 'ml-array-sequential-fill';
|
|
|
3
3
|
import type { Shape1D } from 'ml-peak-shape-generator';
|
|
4
4
|
import { SpectrumGenerator } from 'spectrum-generator';
|
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5
5
|
|
|
6
|
+
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
6
7
|
import { hackSignalsToXY } from '../signals/hackSignalsToXY';
|
|
7
|
-
import type { MakeMandatory } from '../
|
|
8
|
-
import type { NMRRange } from '../
|
|
9
|
-
import type { NMRSignal1D } from '../types/NMRSignal1D';
|
|
8
|
+
import type { MakeMandatory } from '../utilities/MakeMandatory';
|
|
9
|
+
import type { NMRRange } from '../xy/NMRRange';
|
|
10
10
|
|
|
11
11
|
type RangeWithSignal = MakeMandatory<NMRRange, 'signals'>;
|
|
12
12
|
|
|
@@ -1,8 +1,8 @@
|
|
|
1
1
|
import sum from 'ml-array-sum';
|
|
2
2
|
|
|
3
|
-
import type {
|
|
4
|
-
import type {
|
|
5
|
-
import type {
|
|
3
|
+
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
4
|
+
import type { Jcoupling } from '../signals/jcoupling';
|
|
5
|
+
import type { MakeMandatory } from '../utilities/MakeMandatory';
|
|
6
6
|
import { joinPatterns } from '../utilities/joinPatterns';
|
|
7
7
|
|
|
8
8
|
export interface SignalJoinCouplingsOptions {
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import { couplingPatterns } from '../constants/couplingPatterns';
|
|
2
|
-
import type { NMRSignal1D } from '../types/NMRSignal1D';
|
|
3
|
-
import type { Jcoupling } from '../types/jcoupling';
|
|
4
2
|
|
|
3
|
+
import type { NMRSignal1D } from './NMRSignal1D';
|
|
4
|
+
import type { Jcoupling } from './jcoupling';
|
|
5
5
|
import { OptionsSignalsToXY, signalsToXY } from './signalsToXY';
|
|
6
6
|
|
|
7
7
|
/**
|
|
File without changes
|
|
@@ -1,7 +1,7 @@
|
|
|
1
1
|
import { generateSpectrum2D } from 'spectrum-generator';
|
|
2
2
|
import type { XYNumber } from 'spectrum-generator';
|
|
3
3
|
|
|
4
|
-
import type { NMRSignal2D } from '../
|
|
4
|
+
import type { NMRSignal2D } from '../xyz/NMRSignal2D';
|
|
5
5
|
|
|
6
6
|
interface Signals2DToZOptions {
|
|
7
7
|
/**
|
|
@@ -3,9 +3,10 @@ import sum from 'ml-array-sum';
|
|
|
3
3
|
|
|
4
4
|
import { signalJoinCouplings } from '../signal/signalJoinCouplings';
|
|
5
5
|
import type { SignalJoinCouplingsOptions } from '../signal/signalJoinCouplings';
|
|
6
|
-
import type { MakeMandatory } from '../
|
|
7
|
-
|
|
8
|
-
import type {
|
|
6
|
+
import type { MakeMandatory } from '../utilities/MakeMandatory';
|
|
7
|
+
|
|
8
|
+
import type { NMRSignal1D } from './NMRSignal1D';
|
|
9
|
+
import type { Jcoupling } from './jcoupling';
|
|
9
10
|
|
|
10
11
|
export interface SignalsJoinOptions {
|
|
11
12
|
/**
|
|
@@ -1,7 +1,8 @@
|
|
|
1
|
-
import type { MakeMandatory } from '../
|
|
2
|
-
import type { NMRRange } from '../types/NMRRange';
|
|
3
|
-
import type { NMRSignal1D } from '../types/NMRSignal1D';
|
|
1
|
+
import type { MakeMandatory } from '../utilities/MakeMandatory';
|
|
4
2
|
import { rangeFromSignal } from '../utilities/rangeFromSignal';
|
|
3
|
+
import type { NMRRange } from '../xy/NMRRange';
|
|
4
|
+
|
|
5
|
+
import type { NMRSignal1D } from './NMRSignal1D';
|
|
5
6
|
|
|
6
7
|
interface SignalsToRangesOptions {
|
|
7
8
|
/**
|
|
@@ -2,10 +2,10 @@ import rescale from 'ml-array-rescale';
|
|
|
2
2
|
import arraySequentialFill from 'ml-array-sequential-fill';
|
|
3
3
|
import type { Shape1D } from 'ml-peak-shape-generator';
|
|
4
4
|
|
|
5
|
-
import type { MakeMandatory } from '../
|
|
6
|
-
import type { NMRSignal1D } from '../types/NMRSignal1D';
|
|
7
|
-
import type { Jcoupling } from '../types/jcoupling';
|
|
5
|
+
import type { MakeMandatory } from '../utilities/MakeMandatory';
|
|
8
6
|
|
|
7
|
+
import type { NMRSignal1D } from './NMRSignal1D';
|
|
8
|
+
import type { Jcoupling } from './jcoupling';
|
|
9
9
|
import { signalsToSpinSystem } from './simulation/signalsToSpinSystem';
|
|
10
10
|
import simulate1D from './simulation/simulate1D';
|
|
11
11
|
import { splitSpinSystem } from './simulation/splitSpinSystem';
|
|
@@ -1,10 +1,10 @@
|
|
|
1
1
|
import { Matrix } from 'ml-matrix';
|
|
2
2
|
import simpleClustering from 'ml-simple-clustering';
|
|
3
3
|
|
|
4
|
-
import type { MakeMandatory } from '../../
|
|
5
|
-
import type { NMRSignal1D } from '
|
|
6
|
-
import type { Jcoupling } from '
|
|
7
|
-
import type { SpinSystem } from '
|
|
4
|
+
import type { MakeMandatory } from '../../utilities/MakeMandatory';
|
|
5
|
+
import type { NMRSignal1D } from '../NMRSignal1D';
|
|
6
|
+
import type { Jcoupling } from '../jcoupling';
|
|
7
|
+
import type { SpinSystem } from '../spinSystem';
|
|
8
8
|
|
|
9
9
|
interface Ids {
|
|
10
10
|
[index: number]: number;
|
|
@@ -6,7 +6,7 @@ import type { Shape1D } from 'ml-peak-shape-generator';
|
|
|
6
6
|
import { SparseMatrix } from 'ml-sparse-matrix';
|
|
7
7
|
import { SpectrumGenerator } from 'spectrum-generator';
|
|
8
8
|
|
|
9
|
-
import type { SpinSystem } from '
|
|
9
|
+
import type { SpinSystem } from '../spinSystem';
|
|
10
10
|
|
|
11
11
|
import getPauliMatrix from './getPauliMatrix';
|
|
12
12
|
|
|
@@ -2,7 +2,7 @@ import { agnes } from 'ml-hclust';
|
|
|
2
2
|
import type { Cluster } from 'ml-hclust';
|
|
3
3
|
import { Matrix } from 'ml-matrix';
|
|
4
4
|
|
|
5
|
-
import type { SpinSystem } from '
|
|
5
|
+
import type { SpinSystem } from '../spinSystem';
|
|
6
6
|
|
|
7
7
|
export interface SplitSpinSystemOptions {
|
|
8
8
|
/**
|
|
File without changes
|
|
File without changes
|
|
@@ -1,5 +1,5 @@
|
|
|
1
|
-
import type {
|
|
2
|
-
import type {
|
|
1
|
+
import type { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
2
|
+
import type { NMRRange } from '../xy/NMRRange';
|
|
3
3
|
|
|
4
4
|
import { rangeFromSignal } from './rangeFromSignal';
|
|
5
5
|
import { splitParenthesis } from './splitParenthesis';
|
|
@@ -1,7 +1,8 @@
|
|
|
1
|
+
import type { DataXY } from 'cheminfo-types';
|
|
2
|
+
|
|
1
3
|
import { peaksFilterImpurities } from '../peaks/peaksFilterImpurities';
|
|
2
4
|
import type { OptionsPeaksFilterImpurities } from '../peaks/peaksFilterImpurities';
|
|
3
5
|
import { OptionsPeaksToRanges, peaksToRanges } from '../peaks/peaksToRanges';
|
|
4
|
-
import type { XYNumberArray } from '../types/XYNumberArray';
|
|
5
6
|
|
|
6
7
|
import { xyAutoPeaksPicking } from './xyAutoPeaksPicking';
|
|
7
8
|
import type { OptionsXYAutoPeaksPicking } from './xyAutoPeaksPicking';
|
|
@@ -16,7 +17,7 @@ interface OptionsXYAutoRangesPicking {
|
|
|
16
17
|
* Detect peaks, optimize parameters and compile multiplicity if required.
|
|
17
18
|
*/
|
|
18
19
|
export function xyAutoRangesPicking(
|
|
19
|
-
data:
|
|
20
|
+
data: DataXY,
|
|
20
21
|
options: OptionsXYAutoRangesPicking = {},
|
|
21
22
|
) {
|
|
22
23
|
let peaks = xyAutoPeaksPicking(data, options.peakPicking);
|
|
File without changes
|
|
@@ -9,7 +9,8 @@ import { determineRealTop } from '../peaks/util/determineRealTop';
|
|
|
9
9
|
import { getKernel } from '../peaks/util/getKernel';
|
|
10
10
|
import type { GetKernelOptions } from '../peaks/util/getKernel';
|
|
11
11
|
import * as PeakOptimizer from '../peaks/util/peakOptimizer';
|
|
12
|
-
|
|
12
|
+
|
|
13
|
+
import type { NMRSignal2D } from './NMRSignal2D';
|
|
13
14
|
|
|
14
15
|
const smallFilter = [
|
|
15
16
|
[0, 0, 1, 2, 2, 2, 1, 0, 0],
|
|
@@ -31,7 +32,7 @@ export interface Data2D {
|
|
|
31
32
|
maxY: number;
|
|
32
33
|
}
|
|
33
34
|
|
|
34
|
-
export interface
|
|
35
|
+
export interface XYZAutoZonesPickingOptions {
|
|
35
36
|
/**
|
|
36
37
|
* max number of points in any dimension to pad the input data, this is needed to avoid lost peaks when the input matrix is too small.
|
|
37
38
|
* @default 14
|
|
@@ -89,7 +90,7 @@ export interface XYZAutoPeaksPickingOptions {
|
|
|
89
90
|
|
|
90
91
|
export function xyzAutoZonesPicking(
|
|
91
92
|
spectraData: Data2D,
|
|
92
|
-
options:
|
|
93
|
+
options: XYZAutoZonesPickingOptions,
|
|
93
94
|
) {
|
|
94
95
|
let {
|
|
95
96
|
sizeToPad = 14,
|
|
@@ -3,8 +3,9 @@ import simpleClustering from 'ml-simple-clustering';
|
|
|
3
3
|
|
|
4
4
|
import type { JAxisKeys } from '../peaks/util/jAnalyzer';
|
|
5
5
|
import jAnalyzer from '../peaks/util/jAnalyzer';
|
|
6
|
-
import type { MakeMandatory } from '../
|
|
7
|
-
|
|
6
|
+
import type { MakeMandatory } from '../utilities/MakeMandatory';
|
|
7
|
+
|
|
8
|
+
import type { NMRSignal2D } from './NMRSignal2D';
|
|
8
9
|
|
|
9
10
|
interface CompilePatternOptions {
|
|
10
11
|
observedFrequencies?: number[] | Float64Array;
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"MakeMandatory.js","sourceRoot":"","sources":["../../src/types/MakeMandatory.ts"],"names":[],"mappings":""}
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"XYNumberArray.js","sourceRoot":"","sources":["../../src/types/XYNumberArray.ts"],"names":[],"mappings":""}
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"dataStructure.js","sourceRoot":"","sources":["../../src/types/dataStructure.ts"],"names":[],"mappings":""}
|
|
@@ -1,11 +0,0 @@
|
|
|
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
|
-
}
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"nmr-parser.js","sourceRoot":"","sources":["../../../src/types/modules/nmr-parser.ts"],"names":[],"mappings":""}
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"nmrAssigment.js","sourceRoot":"","sources":["../../src/types/nmrAssigment.ts"],"names":[],"mappings":""}
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"prediction1D.js","sourceRoot":"","sources":["../../src/types/prediction1D.ts"],"names":[],"mappings":""}
|
|
File without changes
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"prediction2D.js","sourceRoot":"","sources":["../../src/types/prediction2D.ts"],"names":[],"mappings":""}
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"MakeMandatory.js","sourceRoot":"","sources":["../../src/types/MakeMandatory.ts"],"names":[],"mappings":""}
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"XYNumberArray.js","sourceRoot":"","sources":["../../src/types/XYNumberArray.ts"],"names":[],"mappings":""}
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"dataStructure.js","sourceRoot":"","sources":["../../src/types/dataStructure.ts"],"names":[],"mappings":""}
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"nmr-parser.js","sourceRoot":"","sources":["../../../src/types/modules/nmr-parser.ts"],"names":[],"mappings":""}
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"nmrAssigment.js","sourceRoot":"","sources":["../../src/types/nmrAssigment.ts"],"names":[],"mappings":""}
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"prediction1D.js","sourceRoot":"","sources":["../../src/types/prediction1D.ts"],"names":[],"mappings":""}
|
|
@@ -1 +0,0 @@
|
|
|
1
|
-
{"version":3,"file":"prediction2D.js","sourceRoot":"","sources":["../../src/types/prediction2D.ts"],"names":[],"mappings":""}
|