nmr-processing 8.1.0 → 8.2.0
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/utils/getAssignment/checkIDs.d.ts +1 -1
- package/lib/assignment/utils/getAssignment/checkIDs.js.map +1 -1
- package/lib/index.d.ts +2 -0
- package/lib/index.js +2 -0
- package/lib/index.js.map +1 -1
- package/lib/peaks/peaksToRanges.d.ts +16 -0
- package/lib/peaks/peaksToRanges.js +2 -1
- package/lib/peaks/peaksToRanges.js.map +1 -1
- package/lib/peaks/solventSuppression.d.ts +1 -1
- package/lib/peaks/solventSuppression.js +34 -26
- package/lib/peaks/solventSuppression.js.map +1 -1
- package/lib/peaks/util/jAnalyzer.js +3 -2
- package/lib/peaks/util/jAnalyzer.js.map +1 -1
- package/lib/ranges/markSolventSignal.d.ts +3 -0
- package/lib/ranges/markSolventSignal.js +107 -0
- package/lib/ranges/markSolventSignal.js.map +1 -0
- package/lib/xyz/util/formatZone.d.ts +3 -0
- package/lib/xyz/util/formatZone.js +38 -0
- package/lib/xyz/util/formatZone.js.map +1 -0
- package/lib/xyz/xyzAutoZonesPicking.d.ts +1 -2
- package/lib/xyz/xyzAutoZonesPicking.js +2 -34
- package/lib/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib/xyz/xyzJResAnalyzer.d.ts +6 -1
- package/lib/xyz/xyzJResAnalyzer.js +9 -8
- package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
- package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map +1 -1
- package/lib-esm/index.js +2 -0
- package/lib-esm/index.js.map +1 -1
- package/lib-esm/peaks/peaksToRanges.js +1 -1
- package/lib-esm/peaks/peaksToRanges.js.map +1 -1
- package/lib-esm/peaks/solventSuppression.js +32 -21
- package/lib-esm/peaks/solventSuppression.js.map +1 -1
- package/lib-esm/peaks/util/jAnalyzer.js +3 -2
- package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
- package/lib-esm/ranges/markSolventSignal.js +100 -0
- package/lib-esm/ranges/markSolventSignal.js.map +1 -0
- package/lib-esm/xyz/util/formatZone.js +34 -0
- package/lib-esm/xyz/util/formatZone.js.map +1 -0
- package/lib-esm/xyz/xyzAutoZonesPicking.js +1 -33
- package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -1
- package/lib-esm/xyz/xyzJResAnalyzer.js +9 -8
- package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
- package/package.json +2 -2
- package/src/assignment/utils/getAssignment/checkIDs.ts +1 -1
- package/src/index.ts +3 -0
- package/src/peaks/peaksToRanges.ts +1 -1
- package/src/peaks/solventSuppression.ts +57 -34
- package/src/peaks/util/jAnalyzer.ts +4 -2
- package/src/ranges/markSolventSignal.ts +121 -0
- package/src/xyz/util/formatZone.ts +36 -0
- package/src/xyz/xyzAutoZonesPicking.ts +1 -35
- package/src/xyz/xyzJResAnalyzer.ts +14 -7
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@@ -3,4 +3,4 @@ import type { SpectraData } from '../../getAssignments';
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import type { SpectraDataWithIds, NMRRangeWithIds, NMRZoneWithIds } from '../../nmrAssigment';
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export declare function checkIDs(input?: SpectraData[]): SpectraDataWithIds[];
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export declare function hasIDs(data: NMRRange[] | NMRZone[]): asserts data is NMRRangeWithIds[] | NMRZoneWithIds[];
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-
export declare function addIDs
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export declare function addIDs<T extends NMRRange[] | NMRZone[]>(data: T): T & (NMRRangeWithIds[] | NMRZoneWithIds[]);
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@@ -1 +1 @@
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-
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{"version":3,"file":"checkIDs.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/checkIDs.ts"],"names":[],"mappings":";;;;;;AAOA,+DAAuC;AAEvC,uDAAoD;AAEpD,SAAgB,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,IAAA,iCAAe,EAAC,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;AApBD,4BAoBC;AAED,SAAgB,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;AATD,wBASC;AAED,SAAgB,MAAM,CAAmC,IAAO;IAC9D,KAAK,MAAM,OAAO,IAAI,IAAI,EAAE;QAC1B,IAAI,CAAC,OAAO,CAAC,EAAE;YAAE,OAAO,CAAC,EAAE,GAAG,IAAA,oBAAU,GAAE,CAAC;QAC3C,KAAK,IAAI,MAAM,IAAI,OAAO,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,CAAC,MAAM,CAAC,EAAE;gBAAE,MAAM,CAAC,EAAE,GAAG,IAAA,oBAAU,GAAE,CAAC;SAC1C;KACF;IACD,MAAM,CAAC,IAAI,CAAC,CAAC;IACb,OAAO,IAAI,CAAC;AACd,CAAC;AATD,wBASC"}
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package/lib/index.d.ts
CHANGED
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@@ -27,6 +27,8 @@ export * from './xyz/xyzJResAnalyzer';
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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 * from './peaks/solventSuppression';
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export * from './ranges/markSolventSignal';
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export type { NMRSignal1D } from './signals/NMRSignal1D';
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export type { NMRSignal2D, Signal2DProjection } from './xyz/NMRSignal2D';
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export type { NMRRange } from './xy/NMRRange';
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package/lib/index.js
CHANGED
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@@ -43,4 +43,6 @@ __exportStar(require("./xyz/xyzJResAnalyzer"), exports);
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__exportStar(require("./databases/getDatabase"), exports);
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__exportStar(require("./databases/carbonImpurities"), exports);
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__exportStar(require("./databases/protonImpurities"), exports);
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__exportStar(require("./peaks/solventSuppression"), exports);
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__exportStar(require("./ranges/markSolventSignal"), exports);
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//# sourceMappingURL=index.js.map
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package/lib/index.js.map
CHANGED
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@@ -1 +1 @@
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-
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;AAAA,qDAAmC;AACnC,yDAAuC;AACvC,+DAA6C;AAE7C,gEAA8C;AAE9C,6DAA2C;AAC3C,6DAA2C;AAC3C,2DAAyC;AACzC,2DAAyC;AACzC,2DAAyC;AACzC,0DAAwC;AACxC,iEAA+C;AAE/C,gEAA8C;AAC9C,iEAA+C;AAC/C,8DAA4C;AAE5C,uDAAqC;AACrC,sDAAoC;AAEpC,4DAA0C;AAC1C,wDAAsC;AACtC,yDAAuC;AAEvC,wDAAsC;AACtC,8DAA4C;AAC5C,2DAAyC;AAEzC,0DAAwC;AACxC,2DAAyC;AAEzC,4DAA0C;AAC1C,wDAAsC;AAEtC,0DAAwC;AACxC,+DAA6C;AAC7C,+DAA6C"}
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{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;AAAA,qDAAmC;AACnC,yDAAuC;AACvC,+DAA6C;AAE7C,gEAA8C;AAE9C,6DAA2C;AAC3C,6DAA2C;AAC3C,2DAAyC;AACzC,2DAAyC;AACzC,2DAAyC;AACzC,0DAAwC;AACxC,iEAA+C;AAE/C,gEAA8C;AAC9C,iEAA+C;AAC/C,8DAA4C;AAE5C,uDAAqC;AACrC,sDAAoC;AAEpC,4DAA0C;AAC1C,wDAAsC;AACtC,yDAAuC;AAEvC,wDAAsC;AACtC,8DAA4C;AAC5C,2DAAyC;AAEzC,0DAAwC;AACxC,2DAAyC;AAEzC,4DAA0C;AAC1C,wDAAsC;AAEtC,0DAAwC;AACxC,+DAA6C;AAC7C,+DAA6C;AAE7C,6DAA2C;AAC3C,6DAA2C"}
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@@ -1,6 +1,7 @@
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import type { DataXY } from 'cheminfo-types';
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import type { NMRRange } from '../xy/NMRRange';
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import type { NMRPeak1D } from './NMRPeak1D';
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import type { SignalIntern } from './util/jAnalyzer';
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export interface OptionsPeaksToRanges {
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/**
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* Number of hydrogens or some number to normalize the integration data. If it's zero return the absolute integration value
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@@ -59,4 +60,19 @@ declare type NMRPeak1DIntern = Omit<NMRPeak1D, 'fwhm' | 'shape'>;
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* This function clustering peaks and calculate the integration value for each range from the peak list returned from extractPeaks function.
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*/
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export declare function peaksToRanges(data: DataXY, peakList: NMRPeak1DIntern[], options?: OptionsPeaksToRanges): NMRRange[];
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/**
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* Extract the signals from the peakList and the given spectrum.
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* @param {object} data - spectra data
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* @param {array} peakList - nmr signals
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* @param {object} [options = {}]
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* @param {number} [options.integrationSum='100'] - Number of hydrogens or some number to normalize the integration data, If it's zero return the absolute integration value
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* @param {string} [options.integralType='sum'] - option to chose between approx area with peaks or the sum of the points of given range
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* @param {number} [options.frequencyCluster=16] - distance limit to clustering the peaks.
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* range = frequencyCluster / observeFrequency -> Peaks withing this range are considered to belongs to the same signal1D
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* @param {string} [options.nucleus='1H'] - - Nucleus
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* @param {String} [options.frequency = 400] - Observed frequency
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* @return {array} nmr signals
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* @private
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*/
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export declare function detectSignals(data: DataXY, peakList: NMRPeak1DIntern[], options?: OptionsDetectSignals): SignalIntern[];
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export {};
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@@ -3,7 +3,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
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return (mod && mod.__esModule) ? mod : { "default": mod };
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};
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Object.defineProperty(exports, "__esModule", { value: true });
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exports.peaksToRanges = void 0;
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exports.detectSignals = exports.peaksToRanges = void 0;
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const ml_spectra_processing_1 = require("ml-spectra-processing");
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const jAnalyzer_1 = __importDefault(require("./util/jAnalyzer"));
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const joinRanges_1 = require("./util/joinRanges");
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}
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return signals;
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}
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exports.detectSignals = detectSignals;
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/**
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* Return the area of a Lorentzian function
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* @param {object} peak - object with peak information
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-
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@@ -1,3 +1,3 @@
|
|
|
1
1
|
import { NMRSignal1D } from '../signals/NMRSignal1D';
|
|
2
2
|
import { NMRPeak1D } from './NMRPeak1D';
|
|
3
|
-
export declare function solventSuppression(peakList:
|
|
3
|
+
export declare function solventSuppression<T extends NMRPeak1D>(peakList: T[], solvent: NMRSignal1D[], options?: any): T[];
|
|
@@ -1,10 +1,7 @@
|
|
|
1
1
|
"use strict";
|
|
2
|
-
var __importDefault = (this && this.__importDefault) || function (mod) {
|
|
3
|
-
return (mod && mod.__esModule) ? mod : { "default": mod };
|
|
4
|
-
};
|
|
5
2
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
6
3
|
exports.solventSuppression = void 0;
|
|
7
|
-
const linear_sum_assignment_1 =
|
|
4
|
+
const linear_sum_assignment_1 = require("linear-sum-assignment");
|
|
8
5
|
const ml_matrix_1 = require("ml-matrix");
|
|
9
6
|
const ml_peak_shape_generator_1 = require("ml-peak-shape-generator");
|
|
10
7
|
const ml_spectra_processing_1 = require("ml-spectra-processing");
|
|
@@ -13,19 +10,16 @@ const signalsToSpinSystem_1 = require("../signals/simulation/signalsToSpinSystem
|
|
|
13
10
|
const simulateXYPeaks_1 = require("../signals/simulation/simulateXYPeaks");
|
|
14
11
|
const splitSpinSystem_1 = require("../signals/simulation/splitSpinSystem");
|
|
15
12
|
function solventSuppression(peakList, solvent, options = {}) {
|
|
16
|
-
const peaks = [...peakList];
|
|
17
|
-
sortAscending(peaks);
|
|
13
|
+
const peaks = [...peakList].sort((a, b) => a.x - b.x);
|
|
18
14
|
const xValues = peaks.map((peak) => peak.x);
|
|
19
|
-
const { markSolventPeaks = false } = options;
|
|
20
|
-
|
|
21
|
-
|
|
22
|
-
for (const solventSignal of solventSignals) {
|
|
23
|
-
const solventXYPeaks = solventSignal.peaks
|
|
15
|
+
const { markSolventPeaks = false, solventZoneExtension = 1.2 } = options;
|
|
16
|
+
for (const solventSignal of solvent) {
|
|
17
|
+
let solventXYPeaks = solventSignal.peaks
|
|
24
18
|
? solventSignal.peaks
|
|
25
19
|
: getSolventPeaks(solventSignal);
|
|
26
|
-
|
|
27
|
-
let upIndex = (0, ml_spectra_processing_1.xFindClosestIndex)(xValues, solventXYPeaks[solventXYPeaks.length - 1].x +
|
|
28
|
-
let lowIndex = (0, ml_spectra_processing_1.xFindClosestIndex)(xValues, solventXYPeaks[0].x -
|
|
20
|
+
solventXYPeaks.sort((a, b) => a.x - b.x);
|
|
21
|
+
let upIndex = (0, ml_spectra_processing_1.xFindClosestIndex)(xValues, solventXYPeaks[solventXYPeaks.length - 1].x + solventZoneExtension);
|
|
22
|
+
let lowIndex = (0, ml_spectra_processing_1.xFindClosestIndex)(xValues, solventXYPeaks[0].x - solventZoneExtension);
|
|
29
23
|
if (upIndex === lowIndex)
|
|
30
24
|
continue;
|
|
31
25
|
const nearPeaks = peaks.slice(lowIndex, upIndex + 1);
|
|
@@ -33,7 +27,7 @@ function solventSuppression(peakList, solvent, options = {}) {
|
|
|
33
27
|
const deltaResiduals = [];
|
|
34
28
|
const positionResiduals = [];
|
|
35
29
|
for (let peak of nearPeaks) {
|
|
36
|
-
const shiftedSolventPeaks = getShiftedSolventPeaks(peak, solventSignal, solventXYPeaks);
|
|
30
|
+
const { peaks: shiftedSolventPeaks, delta: currentDelta } = getShiftedSolventPeaks(peak, solventSignal, solventXYPeaks);
|
|
37
31
|
const closestPeaks = getClosestPeaks(shiftedSolventPeaks, nearPeaks);
|
|
38
32
|
let deltaResidual = 0;
|
|
39
33
|
let amplitudeResidual = 0;
|
|
@@ -48,7 +42,7 @@ function solventSuppression(peakList, solvent, options = {}) {
|
|
|
48
42
|
positionResidual = Number.MAX_SAFE_INTEGER;
|
|
49
43
|
}
|
|
50
44
|
else {
|
|
51
|
-
positionResidual = (0, ml_peak_shape_generator_1.gaussianFct)(solventSignal.delta -
|
|
45
|
+
positionResidual = (0, ml_peak_shape_generator_1.gaussianFct)(Math.abs(solventSignal.delta - currentDelta), 0.5);
|
|
52
46
|
}
|
|
53
47
|
amplitudeResiduals.push(amplitudeResidual);
|
|
54
48
|
deltaResiduals.push(deltaResidual);
|
|
@@ -59,23 +53,32 @@ function solventSuppression(peakList, solvent, options = {}) {
|
|
|
59
53
|
const maxPosition = (0, ml_spectra_processing_1.xMaxValue)(positionResiduals);
|
|
60
54
|
let minIndex = -1;
|
|
61
55
|
let minScore = Number.MAX_SAFE_INTEGER;
|
|
56
|
+
let score = [];
|
|
62
57
|
for (let i = 0; i < deltaResiduals.length; i++) {
|
|
63
58
|
const value = (amplitudeResiduals[i] / maxAmplitude +
|
|
64
59
|
deltaResiduals[i] / maxDelta +
|
|
65
|
-
|
|
60
|
+
1 -
|
|
61
|
+
positionResiduals[i] / maxPosition) /
|
|
66
62
|
3;
|
|
63
|
+
score.push(value);
|
|
67
64
|
if (minScore > value) {
|
|
68
65
|
minIndex = i;
|
|
69
66
|
minScore = value;
|
|
70
67
|
}
|
|
71
68
|
}
|
|
72
|
-
|
|
69
|
+
if (minScore < 0) {
|
|
70
|
+
new Error('There is not a correct match with the pattern');
|
|
71
|
+
return peaks;
|
|
72
|
+
}
|
|
73
|
+
const { peaks: shiftedSolventPeaks } = getShiftedSolventPeaks(nearPeaks[minIndex], solventSignal, solventXYPeaks);
|
|
73
74
|
const diff = getDiffMatrix(shiftedSolventPeaks, nearPeaks);
|
|
74
|
-
const { rowAssignments, gain } = (0, linear_sum_assignment_1.
|
|
75
|
+
const { rowAssignments, gain } = (0, linear_sum_assignment_1.linearSumAssignment)(diff, {
|
|
75
76
|
maximaze: false,
|
|
76
77
|
});
|
|
77
|
-
if (gain
|
|
78
|
+
if (gain < 0) {
|
|
79
|
+
new Error('The gain is below to zero');
|
|
78
80
|
return peaks;
|
|
81
|
+
}
|
|
79
82
|
if (markSolventPeaks) {
|
|
80
83
|
for (let index of rowAssignments) {
|
|
81
84
|
peaks[index + lowIndex].kind = 'solvent';
|
|
@@ -105,17 +108,25 @@ function getSolventPeaks(signal, options = {}) {
|
|
|
105
108
|
function getShiftedSolventPeaks(peak, solventSignal, solventXYPeaks) {
|
|
106
109
|
const shiftedSolventPeaks = JSON.parse(JSON.stringify(solventXYPeaks));
|
|
107
110
|
// shift x values of solventPeaks to center it to the current peak.
|
|
108
|
-
|
|
111
|
+
let deltaPPM = peak.x - solventSignal.delta;
|
|
112
|
+
if (solventXYPeaks.length > 1 && solventXYPeaks.length % 2 === 0) {
|
|
113
|
+
deltaPPM += solventXYPeaks[0].x;
|
|
114
|
+
}
|
|
109
115
|
const maxIntensity = shiftedSolventPeaks.reduce((max, current) => (current.y > max ? current.y : max), shiftedSolventPeaks[0].y);
|
|
116
|
+
let currentDelta = 0;
|
|
110
117
|
for (let shiftedSolventPeak of shiftedSolventPeaks) {
|
|
111
118
|
shiftedSolventPeak.x += deltaPPM;
|
|
112
119
|
shiftedSolventPeak.y /= maxIntensity;
|
|
120
|
+
currentDelta += shiftedSolventPeak.x;
|
|
113
121
|
}
|
|
114
|
-
return
|
|
122
|
+
return {
|
|
123
|
+
peaks: shiftedSolventPeaks,
|
|
124
|
+
delta: currentDelta / shiftedSolventPeaks.length,
|
|
125
|
+
};
|
|
115
126
|
}
|
|
116
127
|
function getClosestPeaks(shiftedSolventPeaks, nearPeaks) {
|
|
117
128
|
const diff = getDiffMatrix(shiftedSolventPeaks, nearPeaks);
|
|
118
|
-
const { rowAssignments, gain } = (0, linear_sum_assignment_1.
|
|
129
|
+
const { rowAssignments, gain } = (0, linear_sum_assignment_1.linearSumAssignment)(diff, {
|
|
119
130
|
maximaze: false,
|
|
120
131
|
});
|
|
121
132
|
if (gain === -1)
|
|
@@ -130,9 +141,6 @@ function getClosestPeaks(shiftedSolventPeaks, nearPeaks) {
|
|
|
130
141
|
assignmentPeaks.forEach((peak, i, arr) => (arr[i].y /= maxValue));
|
|
131
142
|
return assignmentPeaks;
|
|
132
143
|
}
|
|
133
|
-
function sortAscending(peaks) {
|
|
134
|
-
return peaks[0].x > peaks[1].x ? peaks.sort((a, b) => a.x - b.x) : peaks;
|
|
135
|
-
}
|
|
136
144
|
function getDiffMatrix(rows, columns) {
|
|
137
145
|
const nbColumns = columns.length;
|
|
138
146
|
const nbRows = rows.length;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"solventSuppression.js","sourceRoot":"","sources":["../../src/peaks/solventSuppression.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"solventSuppression.js","sourceRoot":"","sources":["../../src/peaks/solventSuppression.ts"],"names":[],"mappings":";;;AACA,iEAA4D;AAC5D,yCAAmC;AACnC,qEAAsD;AACtD,iEAAqE;AAGrE,gEAA6D;AAC7D,mFAAgF;AAChF,2EAAwE;AACxE,2EAAwE;AAIxE,SAAgB,kBAAkB,CAChC,QAAa,EACb,OAAsB,EACtB,UAAe,EAAE;IAEjB,MAAM,KAAK,GAAG,CAAC,GAAG,QAAQ,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;IAEtD,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,IAAA,yCAAiB,EAC7B,OAAO,EACP,cAAc,CAAC,cAAc,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,oBAAoB,CACnE,CAAC;QACF,IAAI,QAAQ,GAAG,IAAA,yCAAiB,EAC9B,OAAO,EACP,cAAc,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,oBAAoB,CAC3C,CAAC;QAEF,IAAI,OAAO,KAAK,QAAQ;YAAE,SAAS;QACnC,MAAM,SAAS,GAAG,KAAK,CAAC,KAAK,CAAC,QAAQ,EAAE,OAAO,GAAG,CAAC,CAAC,CAAC;QAErD,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,IAAA,qCAAW,EAC5B,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,YAAY,GAAG,IAAA,iCAAS,EAAC,kBAAkB,CAAC,CAAC;QACnD,MAAM,QAAQ,GAAG,IAAA,iCAAS,EAAC,cAAc,CAAC,CAAC;QAC3C,MAAM,WAAW,GAAG,IAAA,iCAAS,EAAC,iBAAiB,CAAC,CAAC;QAEjD,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,EAAE;YAChB,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,IAAA,2CAAmB,EAAC,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;AAvHD,gDAuHC;AAED,SAAS,eAAe,CACtB,MAAmB,EACnB,UAA2D,EAAE;IAE7D,IAAI,OAAO,GAAG,IAAA,iCAAe,EAAC,CAAC,MAAM,CAAC,CAAC,CAAC;IACxC,IAAI,UAAU,GAAG,IAAA,yCAAmB,EAAC,OAAO,CAAC,CAAC;IAE9C,MAAM,EAAE,SAAS,GAAG,GAAG,EAAE,cAAc,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IAExD,UAAU,CAAC,QAAQ,GAAG,IAAA,iCAAe,EAAC,UAAU,EAAE;QAChD,SAAS;QACT,cAAc;KACf,CAAC,CAAC;IAEH,MAAM,KAAK,GAAG,IAAA,iCAAe,EAAC,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;IACD,MAAM,YAAY,GAAG,mBAAmB,CAAC,MAAM,CAC7C,CAAC,GAAG,EAAE,OAAO,EAAE,EAAE,CAAC,CAAC,OAAO,CAAC,CAAC,GAAG,GAAG,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,EACrD,mBAAmB,CAAC,CAAC,CAAC,CAAC,CAAC,CACzB,CAAC;IACF,IAAI,YAAY,GAAG,CAAC,CAAC;IACrB,KAAK,IAAI,kBAAkB,IAAI,mBAAmB,EAAE;QAClD,kBAAkB,CAAC,CAAC,IAAI,QAAQ,CAAC;QACjC,kBAAkB,CAAC,CAAC,IAAI,YAAY,CAAC;QACrC,YAAY,IAAI,kBA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|
|
@@ -10,11 +10,12 @@ let maxErrorIter1 = 2.5; // Hz
|
|
|
10
10
|
let maxErrorIter2 = 1; // Hz
|
|
11
11
|
let jAxisKeys = { jAxis: 'x', intensity: 'intensity' };
|
|
12
12
|
function checkSignalForCompilePattern(signal) {
|
|
13
|
-
if (!signal
|
|
13
|
+
if (!('symRank' in signal)) {
|
|
14
14
|
throw new Error('Internal error, symRank was not calculated');
|
|
15
15
|
}
|
|
16
|
-
if (!signal
|
|
16
|
+
if (!('mask' in signal)) {
|
|
17
17
|
throw new Error('Internal Error, mask was not added');
|
|
18
|
+
}
|
|
18
19
|
}
|
|
19
20
|
exports.default = {
|
|
20
21
|
/**
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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@@ -0,0 +1,107 @@
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1
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+
"use strict";
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2
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+
var __importDefault = (this && this.__importDefault) || function (mod) {
|
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3
|
+
return (mod && mod.__esModule) ? mod : { "default": mod };
|
|
4
|
+
};
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|
5
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+
Object.defineProperty(exports, "__esModule", { value: true });
|
|
6
|
+
exports.markSolventPeaks = void 0;
|
|
7
|
+
const generateID_1 = __importDefault(require("../assignment/utils/generateID"));
|
|
8
|
+
const checkIDs_1 = require("../assignment/utils/getAssignment/checkIDs");
|
|
9
|
+
const peaksToRanges_1 = require("../peaks/peaksToRanges");
|
|
10
|
+
const solventSuppression_1 = require("../peaks/solventSuppression");
|
|
11
|
+
function markSolventPeaks(input, solventSignals, options = {}) {
|
|
12
|
+
const { frequency = 400 } = options;
|
|
13
|
+
const ranges = (0, checkIDs_1.addIDs)([...input]);
|
|
14
|
+
let peakList = [];
|
|
15
|
+
for (const range of ranges) {
|
|
16
|
+
const rangeID = range.id;
|
|
17
|
+
for (const signal of range.signals || []) {
|
|
18
|
+
const signalID = signal.id;
|
|
19
|
+
for (let peak of signal.peaks || []) {
|
|
20
|
+
peakList.push({
|
|
21
|
+
...peak,
|
|
22
|
+
rangeID,
|
|
23
|
+
signalID,
|
|
24
|
+
});
|
|
25
|
+
}
|
|
26
|
+
}
|
|
27
|
+
}
|
|
28
|
+
const peaks = (0, solventSuppression_1.solventSuppression)(peakList, solventSignals, {
|
|
29
|
+
markSolventPeaks: true,
|
|
30
|
+
});
|
|
31
|
+
const signalsWithSolvent = getSignalIDsWithSolvent(peaks);
|
|
32
|
+
for (let range of ranges) {
|
|
33
|
+
if (!range.signals)
|
|
34
|
+
continue;
|
|
35
|
+
for (let signal of range.signals) {
|
|
36
|
+
if (!signalsWithSolvent.includes(signal.id))
|
|
37
|
+
continue;
|
|
38
|
+
const signalPeaks = [];
|
|
39
|
+
const solventSignalPeaks = [];
|
|
40
|
+
for (let peak of peaks) {
|
|
41
|
+
if (peak.signalID === signal.id) {
|
|
42
|
+
const { signalID, rangeID, ...newPeak } = peak;
|
|
43
|
+
if (peak.kind === 'solvent') {
|
|
44
|
+
solventSignalPeaks.push(newPeak);
|
|
45
|
+
}
|
|
46
|
+
else {
|
|
47
|
+
signalPeaks.push(newPeak);
|
|
48
|
+
}
|
|
49
|
+
}
|
|
50
|
+
}
|
|
51
|
+
const newSignals = signalPeaks.length > 0
|
|
52
|
+
? (0, peaksToRanges_1.detectSignals)({ x: [], y: [] }, signalPeaks, {
|
|
53
|
+
integralType: 'peak',
|
|
54
|
+
frequency,
|
|
55
|
+
})
|
|
56
|
+
: [];
|
|
57
|
+
solventSignalPeaks.sort((a, b) => a.x - b.x);
|
|
58
|
+
const lowPPMValue = solventSignalPeaks[0].x;
|
|
59
|
+
const highPPMValue = solventSignalPeaks[solventSignalPeaks.length - 1].x;
|
|
60
|
+
const newSolventSignals = (0, peaksToRanges_1.detectSignals)({ x: [], y: [] }, solventSignalPeaks, {
|
|
61
|
+
integralType: 'peak',
|
|
62
|
+
frequencyCluster: (highPPMValue - lowPPMValue) * frequency,
|
|
63
|
+
frequency,
|
|
64
|
+
});
|
|
65
|
+
range.signals = [
|
|
66
|
+
...adaptSignals(newSignals),
|
|
67
|
+
...adaptSignals(newSolventSignals),
|
|
68
|
+
...range.signals.filter((currSignal) => currSignal.id !== signal.id),
|
|
69
|
+
];
|
|
70
|
+
}
|
|
71
|
+
}
|
|
72
|
+
return ranges;
|
|
73
|
+
}
|
|
74
|
+
exports.markSolventPeaks = markSolventPeaks;
|
|
75
|
+
function getSignalIDsWithSolvent(solventPeaks) {
|
|
76
|
+
const uniqueSignalID = new Set();
|
|
77
|
+
for (let peak of solventPeaks) {
|
|
78
|
+
if (peak.kind !== 'solvent')
|
|
79
|
+
continue;
|
|
80
|
+
uniqueSignalID.add(peak.signalID);
|
|
81
|
+
}
|
|
82
|
+
return Array.from(uniqueSignalID);
|
|
83
|
+
}
|
|
84
|
+
function adaptSignals(signals) {
|
|
85
|
+
const newSignals = [];
|
|
86
|
+
for (let signal of signals) {
|
|
87
|
+
const signalResult = {
|
|
88
|
+
id: (0, generateID_1.default)(),
|
|
89
|
+
delta: signal.delta,
|
|
90
|
+
kind: signal.kind || 'signal',
|
|
91
|
+
multiplicity: signal.multiplicity,
|
|
92
|
+
integration: signal.integralData.value,
|
|
93
|
+
};
|
|
94
|
+
signalResult.peaks = signal.peaks.map((peak) => {
|
|
95
|
+
const newResult = {
|
|
96
|
+
y: peak.intensity,
|
|
97
|
+
...peak,
|
|
98
|
+
};
|
|
99
|
+
delete newResult.intensity;
|
|
100
|
+
return newResult;
|
|
101
|
+
});
|
|
102
|
+
signalResult.js = signal.nmrJs || [];
|
|
103
|
+
newSignals.push(signalResult);
|
|
104
|
+
}
|
|
105
|
+
return newSignals;
|
|
106
|
+
}
|
|
107
|
+
//# sourceMappingURL=markSolventSignal.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"markSolventSignal.js","sourceRoot":"","sources":["../../src/ranges/markSolventSignal.ts"],"names":[],"mappings":";;;;;;AACA,gFAAwD;AACxD,yEAAoE;AAEpE,0DAAuD;AACvD,oEAAiE;AAUjE,SAAgB,gBAAgB,CAC9B,KAAU,EACV,cAA6B,EAC7B,UAAe,EAAE;IAEjB,MAAM,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpC,MAAM,MAAM,GAAG,IAAA,iBAAM,EAAC,CAAC,GAAG,KAAK,CAAC,CAAsB,CAAC;IAEvD,IAAI,QAAQ,GAA4B,EAAE,CAAC;IAC3C,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,OAAO,GAAG,KAAK,CAAC,EAAE,CAAC;QACzB,KAAK,MAAM,MAAM,IAAI,KAAK,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,MAAM,QAAQ,GAAG,MAAM,CAAC,EAAE,CAAC;YAC3B,KAAK,IAAI,IAAI,IAAI,MAAM,CAAC,KAAK,IAAI,EAAE,EAAE;gBACnC,QAAQ,CAAC,IAAI,CAAC;oBACZ,GAAG,IAAI;oBACP,OAAO;oBACP,QAAQ;iBACT,CAAC,CAAC;aACJ;SACF;KACF;IAED,MAAM,KAAK,GAAG,IAAA,uCAAkB,EAAC,QAAQ,EAAE,cAAc,EAAE;QACzD,gBAAgB,EAAE,IAAI;KACvB,CAAC,CAAC;IAEH,MAAM,kBAAkB,GAAG,uBAAuB,CAAC,KAAK,CAAC,CAAC;IAC1D,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,CAAC,KAAK,CAAC,OAAO;YAAE,SAAS;QAC7B,KAAK,IAAI,MAAM,IAAI,KAAK,CAAC,OAAO,EAAE;YAChC,IAAI,CAAC,kBAAkB,CAAC,QAAQ,CAAC,MAAM,CAAC,EAAE,CAAC;gBAAE,SAAS;YACtD,MAAM,WAAW,GAAG,EAAE,CAAC;YACvB,MAAM,kBAAkB,GAAG,EAAE,CAAC;YAC9B,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;gBACtB,IAAI,IAAI,CAAC,QAAQ,KAAK,MAAM,CAAC,EAAE,EAAE;oBAC/B,MAAM,EAAE,QAAQ,EAAE,OAAO,EAAE,GAAG,OAAO,EAAE,GAAG,IAAI,CAAC;oBAC/C,IAAI,IAAI,CAAC,IAAI,KAAK,SAAS,EAAE;wBAC3B,kBAAkB,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;qBAClC;yBAAM;wBACL,WAAW,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;qBAC3B;iBACF;aACF;YACD,MAAM,UAAU,GACd,WAAW,CAAC,MAAM,GAAG,CAAC;gBACpB,CAAC,CAAC,IAAA,6BAAa,EAAC,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,EAAE,WAAW,EAAE;oBAC3C,YAAY,EAAE,MAAM;oBACpB,SAAS;iBACV,CAAC;gBACJ,CAAC,CAAC,EAAE,CAAC;YACT,kBAAkB,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YAC7C,MAAM,WAAW,GAAG,kBAAkB,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YAC5C,MAAM,YAAY,GAAG,kBAAkB,CAAC,kBAAkB,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YACzE,MAAM,iBAAiB,GAAG,IAAA,6BAAa,EACrC,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,EAChB,kBAAkB,EAClB;gBACE,YAAY,EAAE,MAAM;gBACpB,gBAAgB,EAAE,CAAC,YAAY,GAAG,WAAW,CAAC,GAAG,SAAS;gBAC1D,SAAS;aACV,CACF,CAAC;YAEF,KAAK,CAAC,OAAO,GAAG;gBACd,GAAG,YAAY,CAAC,UAAU,CAAC;gBAC3B,GAAG,YAAY,CAAC,iBAAiB,CAAC;gBAClC,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAAC,CAAC,UAAU,EAAE,EAAE,CAAC,UAAU,CAAC,EAAE,KAAK,MAAM,CAAC,EAAE,CAAC;aACrE,CAAC;SACH;KACF;IACD,OAAO,MAAa,CAAC;AACvB,CAAC;AAxED,4CAwEC;AAED,SAAS,uBAAuB,CAAC,YAAqC;IACpE,MAAM,cAAc,GAAG,IAAI,GAAG,EAAE,CAAC;IACjC,KAAK,IAAI,IAAI,IAAI,YAAY,EAAE;QAC7B,IAAI,IAAI,CAAC,IAAI,KAAK,SAAS;YAAE,SAAS;QACtC,cAAc,CAAC,GAAG,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;KACnC;IACD,OAAO,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;AACpC,CAAC;AAED,SAAS,YAAY,CAAC,OAAuB;IAC3C,MAAM,UAAU,GAAG,EAAE,CAAC;IACtB,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,MAAM,YAAY,GAAsB;YACtC,EAAE,EAAE,IAAA,oBAAU,GAAE;YAChB,KAAK,EAAE,MAAM,CAAC,KAAK;YACnB,IAAI,EAAE,MAAM,CAAC,IAAI,IAAI,QAAQ;YAC7B,YAAY,EAAE,MAAM,CAAC,YAAY;YACjC,WAAW,EAAE,MAAM,CAAC,YAAY,CAAC,KAAK;SACvC,CAAC;QACF,YAAY,CAAC,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;YAC7C,MAAM,SAAS,GAAQ;gBACrB,CAAC,EAAE,IAAI,CAAC,SAAS;gBACjB,GAAG,IAAI;aACR,CAAC;YACF,OAAO,SAAS,CAAC,SAAS,CAAC;YAC3B,OAAO,SAAsB,CAAC;QAChC,CAAC,CAAC,CAAC;QACH,YAAY,CAAC,EAAE,GAAG,MAAM,CAAC,KAAK,IAAI,EAAE,CAAC;QACrC,UAAU,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;KAC/B;IACD,OAAO,UAAU,CAAC;AACpB,CAAC"}
|
|
@@ -0,0 +1,38 @@
|
|
|
1
|
+
"use strict";
|
|
2
|
+
Object.defineProperty(exports, "__esModule", { value: true });
|
|
3
|
+
exports.formatZones = void 0;
|
|
4
|
+
function formatZones(signals) {
|
|
5
|
+
let zones = [];
|
|
6
|
+
for (const signal of signals) {
|
|
7
|
+
let minMax1 = [Number.MAX_VALUE, 0];
|
|
8
|
+
let minMax2 = [Number.MAX_VALUE, 0];
|
|
9
|
+
for (const peak of signal.peaks || []) {
|
|
10
|
+
if (peak.minX < minMax1[0]) {
|
|
11
|
+
minMax1[0] = peak.minX;
|
|
12
|
+
}
|
|
13
|
+
if (peak.maxX > minMax1[1]) {
|
|
14
|
+
minMax1[1] = peak.maxX;
|
|
15
|
+
}
|
|
16
|
+
if (peak.minY < minMax2[0]) {
|
|
17
|
+
minMax2[0] = peak.minY;
|
|
18
|
+
}
|
|
19
|
+
if (peak.maxY > minMax2[1]) {
|
|
20
|
+
minMax2[1] = peak.maxY;
|
|
21
|
+
}
|
|
22
|
+
}
|
|
23
|
+
zones.push({
|
|
24
|
+
x: {
|
|
25
|
+
from: minMax1[0],
|
|
26
|
+
to: minMax1[1],
|
|
27
|
+
},
|
|
28
|
+
y: {
|
|
29
|
+
from: minMax2[0],
|
|
30
|
+
to: minMax2[1],
|
|
31
|
+
},
|
|
32
|
+
signals: [signal],
|
|
33
|
+
});
|
|
34
|
+
}
|
|
35
|
+
return zones;
|
|
36
|
+
}
|
|
37
|
+
exports.formatZones = formatZones;
|
|
38
|
+
//# sourceMappingURL=formatZone.js.map
|
|
@@ -0,0 +1 @@
|
|
|
1
|
+
{"version":3,"file":"formatZone.js","sourceRoot":"","sources":["../../../src/xyz/util/formatZone.ts"],"names":[],"mappings":";;;AAGA,SAAgB,WAAW,CAAC,OAAsB;IAChD,IAAI,KAAK,GAAc,EAAE,CAAC;IAC1B,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACpC,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QACpC,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,KAAK,IAAI,EAAE,EAAE;YACrC,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;YACD,IAAI,IAAI,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC1B,OAAO,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC;aACxB;SACF;QACD,KAAK,CAAC,IAAI,CAAC;YACT,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,CAAC,EAAE;gBACD,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC;gBAChB,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC;aACf;YACD,OAAO,EAAE,CAAC,MAAM,CAAC;SAClB,CAAC,CAAC;KACJ;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAhCD,kCAgCC"}
|
|
@@ -1,4 +1,3 @@
|
|
|
1
|
-
import { NMRZone } from '..';
|
|
2
1
|
import type { GetKernelOptions } from '../peaks/util/getKernel';
|
|
3
2
|
export interface Data2D {
|
|
4
3
|
z: number[][] | Float64Array[];
|
|
@@ -62,7 +61,7 @@ export interface XYZAutoZonesPickingOptions {
|
|
|
62
61
|
*/
|
|
63
62
|
kernel?: GetKernelOptions;
|
|
64
63
|
}
|
|
65
|
-
export declare function xyzAutoZonesPicking(spectraData: Data2D, options: XYZAutoZonesPickingOptions): NMRZone[];
|
|
64
|
+
export declare function xyzAutoZonesPicking(spectraData: Data2D, options: XYZAutoZonesPickingOptions): import("./NMRZone").NMRZone[];
|
|
66
65
|
/**
|
|
67
66
|
* This function converts a set of 2D-peaks in 2D-signals. Each signal could be composed
|
|
68
67
|
* of many 2D-peaks, and it has some additional information related to the NMR spectrum.
|