nmr-processing 9.4.1 → 9.4.2-pre.1684301205

package/lib/xyz/util/padData.js

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+"use strict";
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.padData = void 0;
+const ml_matrix_1 = __importDefault(require("ml-matrix"));
+function padData(spectraData, options) {
+    let { minX, maxX, minY, maxY } = spectraData;
+    const width = options.width;
+    let nbPoints = spectraData.z[0].length;
+    let nbSubSpectra = spectraData.z.length;
+    let yInterval = (maxY - minY) / (nbSubSpectra - 1);
+    let xInterval = (maxX - minX) / (nbPoints - 1);
+    let yDiff = width - nbSubSpectra;
+    let xDiff = Math.max(width - nbPoints, 0);
+    if (xDiff % 2)
+        xDiff++;
+    if (yDiff % 2)
+        yDiff++;
+    let xOffset = xDiff / 2;
+    let yOffset = yDiff / 2;
+    let newMatrix = ml_matrix_1.default.zeros(nbSubSpectra + yDiff, nbPoints + xDiff);
+    for (let i = 0; i < nbSubSpectra; i++) {
+        for (let j = 0; j < nbPoints; j++) {
+            newMatrix.set(i + yOffset, j + xOffset, spectraData.z[i][j]);
+        }
+    }
+    return {
+        z: newMatrix.to2DArray(),
+        minX: minX - xOffset * xInterval,
+        maxX: maxX + xOffset * xInterval,
+        minY: minY - yOffset * yInterval,
+        maxY: maxY + yOffset * yInterval,
+    };
+}
+exports.padData = padData;
+//# sourceMappingURL=padData.js.map

package/lib/xyz/util/padData.js.map

@@ -0,0 +1 @@
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package/lib/xyz/xyzAutoSignalsPicking.d.ts

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+import * as matrixPeakFinders from 'ml-matrix-peaks-finder';
+import type { Peak2D } from 'ml-matrix-peaks-finder';
+import type { GetKernelOptions } from '../peaks/util/getKernel';
+import { MakeMandatory } from '../utilities/MakeMandatory';
+import { Data2D } from './Data2D';
+import type { NMRSignal2D } from './NMRSignal2D';
+export interface XYZAutoSignalsPickingOptions {
+    /**
+     * 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.
+     * @default 14
+     */
+    sizeToPad?: number;
+    /**
+     * If it's true, try to find the real maximum for each bidimensional peak.
+     * @default true
+     */
+    realTopDetection?: boolean;
+    /**
+     * positive value filter small peaks by intensity
+     * @default 0.5
+     */
+    thresholdFactor?: number;
+    /**
+     * specify the nuclei of each dimension
+     * @default ['1H','1H']
+     */
+    nuclei?: string[];
+    /**
+     * specify the frequency for each dimension.
+     */
+    observedFrequencies: number[] | Float64Array;
+    /**
+     * If it's true, it try to ajust the shift and add missing cross peaks, useful only for homonuclear data.
+     * @default false
+     */
+    enhanceSymmetry?: boolean;
+    /**
+     * If it's true, peaks with less than a specific percentage (maxPercentCutOff) of the maximum intensity will be removed.
+     * @default true;
+     */
+    clean?: boolean;
+    /**
+     * percentage of maximum intensity as cutoff for small peaks.
+     * @default 0.03
+     */
+    maxPercentCutOff?: number;
+    /**
+     * Specify the minimum distance in Hz for each dimension to join peaks in a signal.
+     * @default [24,24]
+     */
+    tolerances?: number[];
+    /**
+     * If it is true, the convolution will be forced by FFT
+     * @default true
+     */
+    convolutionByFFT?: boolean;
+    /**
+     * kernel options to calculate a laplacianOfGaussian kernel with a specify size.
+     */
+    kernel?: GetKernelOptions;
+}
+export type NMRSignal2DWithID<T extends Peak2D = Peak2D> = MakeMandatory<NMRSignal2D<T>, 'id'>;
+export declare function xyzAutoSignalsPicking(spectraData: Data2D, options: XYZAutoSignalsPickingOptions): NMRSignal2DWithID<matrixPeakFinders.Peak2D & {
+    id: string;
+}>[];
+/**
+ * This function converts a set of 2D-peaks in 2D-signals. Each signal could be composed
+ * of many 2D-peaks, and it has some additional information related to the NMR spectrum.
+ * @private
+ */
+export interface CreateSignals2DOptions {
+    nCols: number;
+    nRows: number;
+    absoluteData: number[] | Float64Array;
+    originalData: number[] | Float64Array;
+    observedFrequencies: number[] | Float64Array;
+    tolerances: number[];
+    nuclei: string[];
+    realTopDetection: boolean;
+    minY: number;
+    maxY: number;
+    minX: number;
+    maxX: number;
+}

package/lib/xyz/xyzAutoSignalsPicking.js

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+"use strict";
+var __createBinding = (this && this.__createBinding) || (Object.create ? (function(o, m, k, k2) {
+    if (k2 === undefined) k2 = k;
+    var desc = Object.getOwnPropertyDescriptor(m, k);
+    if (!desc || ("get" in desc ? !m.__esModule : desc.writable || desc.configurable)) {
+      desc = { enumerable: true, get: function() { return m[k]; } };
+    }
+    Object.defineProperty(o, k2, desc);
+}) : (function(o, m, k, k2) {
+    if (k2 === undefined) k2 = k;
+    o[k2] = m[k];
+}));
+var __setModuleDefault = (this && this.__setModuleDefault) || (Object.create ? (function(o, v) {
+    Object.defineProperty(o, "default", { enumerable: true, value: v });
+}) : function(o, v) {
+    o["default"] = v;
+});
+var __importStar = (this && this.__importStar) || function (mod) {
+    if (mod && mod.__esModule) return mod;
+    var result = {};
+    if (mod != null) for (var k in mod) if (k !== "default" && Object.prototype.hasOwnProperty.call(mod, k)) __createBinding(result, mod, k);
+    __setModuleDefault(result, mod);
+    return result;
+};
+var __importDefault = (this && this.__importDefault) || function (mod) {
+    return (mod && mod.__esModule) ? mod : { "default": mod };
+};
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.xyzAutoSignalsPicking = void 0;
+const uuid_1 = require("@lukeed/uuid");
+const convolution = __importStar(require("ml-matrix-convolution"));
+const matrixPeakFinders = __importStar(require("ml-matrix-peaks-finder"));
+const ml_simple_clustering_1 = __importDefault(require("ml-simple-clustering"));
+const addMissingIDs_1 = require("../peaks/util/addMissingIDs");
+const determineRealTop_1 = require("../peaks/util/determineRealTop");
+const getKernel_1 = require("../peaks/util/getKernel");
+const PeakOptimizer = __importStar(require("../peaks/util/peakOptimizer"));
+const padData_1 = require("./util/padData");
+const smallFilter = [
+    [0, 0, 1, 2, 2, 2, 1, 0, 0],
+    [0, 1, 4, 7, 7, 7, 4, 1, 0],
+    [1, 4, 5, 3, 0, 3, 5, 4, 1],
+    [2, 7, 3, -12, -23, -12, 3, 7, 2],
+    [2, 7, 0, -23, -40, -23, 0, 7, 2],
+    [2, 7, 3, -12, -23, -12, 3, 7, 2],
+    [1, 4, 5, 3, 0, 3, 5, 4, 1],
+    [0, 1, 3, 7, 7, 7, 3, 1, 0],
+    [0, 0, 1, 2, 2, 2, 1, 0, 0],
+];
+function xyzAutoSignalsPicking(spectraData, options) {
+    let { sizeToPad = 14, realTopDetection = true, thresholdFactor = 0.5, nuclei = ['1H', '1H'], observedFrequencies, enhanceSymmetry = false, clean = true, maxPercentCutOff = 0.03, tolerances = [24, 24], convolutionByFFT = true, kernel: kernelOptions, } = options;
+    if (!Array.isArray(observedFrequencies) &&
+        !ArrayBuffer.isView(observedFrequencies)) {
+        throw new Error('observedFrequencies is mandatory');
+    }
+    thresholdFactor = thresholdFactor === 0 ? 1 : Math.abs(thresholdFactor);
+    let nbPoints = spectraData.z[0].length;
+    let nbSubSpectra = spectraData.z.length;
+    if (nbSubSpectra < sizeToPad) {
+        spectraData = (0, padData_1.padData)(spectraData, { width: sizeToPad });
+        nbPoints = spectraData.z[0].length;
+        nbSubSpectra = spectraData.z.length;
+    }
+    let absoluteData = new Float64Array(nbPoints * nbSubSpectra);
+    let originalData = new Float64Array(nbPoints * nbSubSpectra);
+    for (let iSubSpectra = 0; iSubSpectra < nbSubSpectra; iSubSpectra++) {
+        let spectrum = spectraData.z[iSubSpectra];
+        for (let iCol = 0; iCol < nbPoints; iCol++) {
+            let index = iSubSpectra * nbPoints + iCol;
+            absoluteData[index] = Math.abs(spectrum[iCol]);
+            originalData[index] = spectrum[iCol]; //@todo pensar si se puede evitar originalData
+        }
+    }
+    const kernel = kernelOptions ? (0, getKernel_1.getKernel)(kernelOptions) : smallFilter;
+    let convolutedSpectrum = convolutionByFFT
+        ? convolution.fft(absoluteData, kernel, {
+            rows: nbSubSpectra,
+            cols: nbPoints,
+        })
+        : convolution.direct(absoluteData, kernel, {
+            rows: nbSubSpectra,
+            cols: nbPoints,
+        });
+    let peaksMC1 = matrixPeakFinders.findPeaks2DRegion(absoluteData, {
+        originalData,
+        filteredData: convolutedSpectrum,
+        rows: nbSubSpectra,
+        cols: nbPoints,
+        nStdDev: thresholdFactor,
+    });
+    if (clean) {
+        // Remove peaks with less than x% of the intensity of the highest peak
+        peaksMC1 = PeakOptimizer.clean(peaksMC1, maxPercentCutOff);
+    }
+    let signals = createSignals2D((0, addMissingIDs_1.addMissingIDs)(peaksMC1), {
+        nRows: nbSubSpectra,
+        nCols: nbPoints,
+        minX: spectraData.minX,
+        maxX: spectraData.maxX,
+        minY: spectraData.minY,
+        maxY: spectraData.maxY,
+        absoluteData,
+        originalData,
+        tolerances,
+        nuclei,
+        observedFrequencies,
+        realTopDetection,
+    });
+    if (enhanceSymmetry) {
+        signals = PeakOptimizer.enhanceSymmetry(signals);
+    }
+    return signals;
+}
+exports.xyzAutoSignalsPicking = xyzAutoSignalsPicking;
+function createSignals2D(peaks, options) {
+    let { nCols, nRows, absoluteData, originalData, observedFrequencies, tolerances, nuclei, realTopDetection, minY, maxY, minX, maxX, } = options;
+    let [nucleusX, nucleusY] = nuclei;
+    let [toleranceX, toleranceY] = tolerances;
+    let [observeFrequencyX, observeFrequencyY] = observedFrequencies;
+    let dy = (maxY - minY) / (nRows - 1);
+    let dx = (maxX - minX) / (nCols - 1);
+    if (realTopDetection) {
+        peaks = (0, determineRealTop_1.determineRealTop)(peaks, {
+            nCols,
+            absoluteData,
+            originalData,
+            minX,
+            maxX,
+            minY,
+            maxY,
+        });
+    }
+    for (let i = peaks.length - 1; i >= 0; i--) {
+        let { x, y } = peaks[i];
+        peaks[i].x = minX + dx * x;
+        peaks[i].y = minY + dy * y;
+        peaks[i].minX = minX + dx * peaks[i].minX;
+        peaks[i].minY = minY + dy * peaks[i].minY;
+        peaks[i].maxX = minX + dx * peaks[i].maxX;
+        peaks[i].maxY = minY + dy * peaks[i].maxY;
+        // Still having problems to correctly detect peaks on those areas. So I'm removing everything there.
+    }
+    // The connectivity matrix is an square and symmetric matrix, so we'll only store the upper diagonal in an
+    // array like form
+    let connectivity = [];
+    for (let i = 0; i < peaks.length; i++) {
+        for (let j = i; j < peaks.length; j++) {
+            if (Math.abs(peaks[i].x - peaks[j].x) * observeFrequencyX < toleranceX &&
+                Math.abs(peaks[i].y - peaks[j].y) * observeFrequencyY < toleranceY) {
+                // 24*24Hz We cannot distinguish peaks with less than 20 Hz of separation
+                connectivity.push(1);
+            }
+            else {
+                connectivity.push(0);
+            }
+        }
+    }
+    let clusters = (0, ml_simple_clustering_1.default)(connectivity);
+    let signals = [];
+    if (clusters) {
+        for (const cluster of clusters) {
+            let signal = {
+                id: (0, uuid_1.v4)(),
+                x: {
+                    delta: 0,
+                    nucleus: nucleusX,
+                    resolution: dx,
+                },
+                y: {
+                    delta: 0,
+                    nucleus: nucleusY,
+                    resolution: dy,
+                },
+            };
+            let peaks2D = [];
+            let sumZ = 0;
+            for (let jPeak = 0; jPeak < cluster.length; jPeak++) {
+                if (cluster[jPeak] === 1) {
+                    peaks2D.push(peaks[jPeak]);
+                    signal.x.delta += peaks[jPeak].x * peaks[jPeak].z;
+                    signal.y.delta += peaks[jPeak].y * peaks[jPeak].z;
+                    sumZ += peaks[jPeak].z;
+                }
+            }
+            signal.x.delta /= sumZ;
+            signal.y.delta /= sumZ;
+            signal.peaks = peaks2D;
+            signals.push(signal);
+        }
+    }
+    return signals;
+}
+//# sourceMappingURL=xyzAutoSignalsPicking.js.map

package/lib/xyz/xyzAutoSignalsPicking.js.map

@@ -0,0 +1 @@
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package/lib/xyz/xyzAutoZonesPicking.d.ts

@@ -1,7 +1,5 @@
-import type { Peak2D } from 'ml-matrix-peaks-finder';
 import type { GetKernelOptions } from '../peaks/util/getKernel';
 import { MakeMandatory } from '../utilities/MakeMandatory';
-import type { NMRSignal2D } from './NMRSignal2D';
 import { NMRZone } from './NMRZone';
 export interface Data2D {
     z: number[][] | Float64Array[];
@@ -65,25 +63,5 @@ export interface XYZAutoZonesPickingOptions {
      */
     kernel?: GetKernelOptions;
 }
-export type NMRSignal2DWithID<T extends Peak2D = Peak2D> = MakeMandatory<NMRSignal2D<T>, 'id'>;
 export type NMRZoneWithID = MakeMandatory<NMRZone, 'id'>;
 export declare function xyzAutoZonesPicking(spectraData: Data2D, options: XYZAutoZonesPickingOptions): NMRZoneWithID[];
-/**
- * This function converts a set of 2D-peaks in 2D-signals. Each signal could be composed
- * of many 2D-peaks, and it has some additional information related to the NMR spectrum.
- * @private
- */
-export interface CreateSignals2DOptions {
-    nCols: number;
-    nRows: number;
-    absoluteData: number[] | Float64Array;
-    originalData: number[] | Float64Array;
-    observedFrequencies: number[] | Float64Array;
-    tolerances: number[];
-    nuclei: string[];
-    realTopDetection: boolean;
-    minY: number;
-    maxY: number;
-    minX: number;
-    maxX: number;
-}

package/lib/xyz/xyzAutoZonesPicking.js

@@ -1,223 +1,11 @@
 "use strict";
-var __createBinding = (this && this.__createBinding) || (Object.create ? (function(o, m, k, k2) {
-    if (k2 === undefined) k2 = k;
-    var desc = Object.getOwnPropertyDescriptor(m, k);
-    if (!desc || ("get" in desc ? !m.__esModule : desc.writable || desc.configurable)) {
-      desc = { enumerable: true, get: function() { return m[k]; } };
-    }
-    Object.defineProperty(o, k2, desc);
-}) : (function(o, m, k, k2) {
-    if (k2 === undefined) k2 = k;
-    o[k2] = m[k];
-}));
-var __setModuleDefault = (this && this.__setModuleDefault) || (Object.create ? (function(o, v) {
-    Object.defineProperty(o, "default", { enumerable: true, value: v });
-}) : function(o, v) {
-    o["default"] = v;
-});
-var __importStar = (this && this.__importStar) || function (mod) {
-    if (mod && mod.__esModule) return mod;
-    var result = {};
-    if (mod != null) for (var k in mod) if (k !== "default" && Object.prototype.hasOwnProperty.call(mod, k)) __createBinding(result, mod, k);
-    __setModuleDefault(result, mod);
-    return result;
-};
-var __importDefault = (this && this.__importDefault) || function (mod) {
-    return (mod && mod.__esModule) ? mod : { "default": mod };
-};
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.xyzAutoZonesPicking = void 0;
-const uuid_1 = require("@lukeed/uuid");
-const ml_matrix_1 = require("ml-matrix");
-const convolution = __importStar(require("ml-matrix-convolution"));
-const matrixPeakFinders = __importStar(require("ml-matrix-peaks-finder"));
-const ml_simple_clustering_1 = __importDefault(require("ml-simple-clustering"));
-const addMissingIDs_1 = require("../peaks/util/addMissingIDs");
-const determineRealTop_1 = require("../peaks/util/determineRealTop");
-const getKernel_1 = require("../peaks/util/getKernel");
-const PeakOptimizer = __importStar(require("../peaks/util/peakOptimizer"));
+const __1 = require("..");
 const formatZone_1 = require("./util/formatZone");
-const smallFilter = [
-    [0, 0, 1, 2, 2, 2, 1, 0, 0],
-    [0, 1, 4, 7, 7, 7, 4, 1, 0],
-    [1, 4, 5, 3, 0, 3, 5, 4, 1],
-    [2, 7, 3, -12, -23, -12, 3, 7, 2],
-    [2, 7, 0, -23, -40, -23, 0, 7, 2],
-    [2, 7, 3, -12, -23, -12, 3, 7, 2],
-    [1, 4, 5, 3, 0, 3, 5, 4, 1],
-    [0, 1, 3, 7, 7, 7, 3, 1, 0],
-    [0, 0, 1, 2, 2, 2, 1, 0, 0],
-];
 function xyzAutoZonesPicking(spectraData, options) {
-    let { sizeToPad = 14, realTopDetection = true, thresholdFactor = 0.5, nuclei = ['1H', '1H'], observedFrequencies, enhanceSymmetry = false, clean = true, maxPercentCutOff = 0.03, tolerances = [24, 24], convolutionByFFT = true, kernel: kernelOptions, } = options;
-    if (!Array.isArray(observedFrequencies) &&
-        !ArrayBuffer.isView(observedFrequencies)) {
-        throw new Error('observedFrequencies is mandatory');
-    }
-    thresholdFactor = thresholdFactor === 0 ? 1 : Math.abs(thresholdFactor);
-    let nbPoints = spectraData.z[0].length;
-    let nbSubSpectra = spectraData.z.length;
-    if (nbSubSpectra < sizeToPad) {
-        spectraData = padData(spectraData, { width: sizeToPad });
-        nbPoints = spectraData.z[0].length;
-        nbSubSpectra = spectraData.z.length;
-    }
-    let absoluteData = new Float64Array(nbPoints * nbSubSpectra);
-    let originalData = new Float64Array(nbPoints * nbSubSpectra);
-    for (let iSubSpectra = 0; iSubSpectra < nbSubSpectra; iSubSpectra++) {
-        let spectrum = spectraData.z[iSubSpectra];
-        for (let iCol = 0; iCol < nbPoints; iCol++) {
-            let index = iSubSpectra * nbPoints + iCol;
-            absoluteData[index] = Math.abs(spectrum[iCol]);
-            originalData[index] = spectrum[iCol]; //@todo pensar si se puede evitar originalData
-        }
-    }
-    const kernel = kernelOptions ? (0, getKernel_1.getKernel)(kernelOptions) : smallFilter;
-    let convolutedSpectrum = convolutionByFFT
-        ? convolution.fft(absoluteData, kernel, {
-            rows: nbSubSpectra,
-            cols: nbPoints,
-        })
-        : convolution.direct(absoluteData, kernel, {
-            rows: nbSubSpectra,
-            cols: nbPoints,
-        });
-    let peaksMC1 = matrixPeakFinders.findPeaks2DRegion(absoluteData, {
-        originalData,
-        filteredData: convolutedSpectrum,
-        rows: nbSubSpectra,
-        cols: nbPoints,
-        nStdDev: thresholdFactor,
-    });
-    if (clean) {
-        // Remove peaks with less than x% of the intensity of the highest peak
-        peaksMC1 = PeakOptimizer.clean(peaksMC1, maxPercentCutOff);
-    }
-    let signals = createSignals2D((0, addMissingIDs_1.addMissingIDs)(peaksMC1), {
-        nRows: nbSubSpectra,
-        nCols: nbPoints,
-        minX: spectraData.minX,
-        maxX: spectraData.maxX,
-        minY: spectraData.minY,
-        maxY: spectraData.maxY,
-        absoluteData,
-        originalData,
-        tolerances,
-        nuclei,
-        observedFrequencies,
-        realTopDetection,
-    });
-    if (enhanceSymmetry) {
-        signals = PeakOptimizer.enhanceSymmetry(signals);
-    }
+    const signals = (0, __1.xyzAutoSignalsPicking)(spectraData, options);
     return (0, formatZone_1.formatZones)(signals);
 }
 exports.xyzAutoZonesPicking = xyzAutoZonesPicking;
-function createSignals2D(peaks, options) {
-    let { nCols, nRows, absoluteData, originalData, observedFrequencies, tolerances, nuclei, realTopDetection, minY, maxY, minX, maxX, } = options;
-    let [nucleusX, nucleusY] = nuclei;
-    let [toleranceX, toleranceY] = tolerances;
-    let [observeFrequencyX, observeFrequencyY] = observedFrequencies;
-    let dy = (maxY - minY) / (nRows - 1);
-    let dx = (maxX - minX) / (nCols - 1);
-    if (realTopDetection) {
-        peaks = (0, determineRealTop_1.determineRealTop)(peaks, {
-            nCols,
-            absoluteData,
-            originalData,
-            minX,
-            maxX,
-            minY,
-            maxY,
-        });
-    }
-    for (let i = peaks.length - 1; i >= 0; i--) {
-        let { x, y } = peaks[i];
-        peaks[i].x = minX + dx * x;
-        peaks[i].y = minY + dy * y;
-        peaks[i].minX = minX + dx * peaks[i].minX;
-        peaks[i].minY = minY + dy * peaks[i].minY;
-        peaks[i].maxX = minX + dx * peaks[i].maxX;
-        peaks[i].maxY = minY + dy * peaks[i].maxY;
-        // Still having problems to correctly detect peaks on those areas. So I'm removing everything there.
-    }
-    // The connectivity matrix is an square and symmetric matrix, so we'll only store the upper diagonal in an
-    // array like form
-    let connectivity = [];
-    for (let i = 0; i < peaks.length; i++) {
-        for (let j = i; j < peaks.length; j++) {
-            if (Math.abs(peaks[i].x - peaks[j].x) * observeFrequencyX < toleranceX &&
-                Math.abs(peaks[i].y - peaks[j].y) * observeFrequencyY < toleranceY) {
-                // 24*24Hz We cannot distinguish peaks with less than 20 Hz of separation
-                connectivity.push(1);
-            }
-            else {
-                connectivity.push(0);
-            }
-        }
-    }
-    let clusters = (0, ml_simple_clustering_1.default)(connectivity);
-    let signals = [];
-    if (clusters) {
-        for (const cluster of clusters) {
-            let signal = {
-                id: (0, uuid_1.v4)(),
-                x: {
-                    delta: 0,
-                    nucleus: nucleusX,
-                    resolution: dx,
-                },
-                y: {
-                    delta: 0,
-                    nucleus: nucleusY,
-                    resolution: dy,
-                },
-            };
-            let peaks2D = [];
-            let sumZ = 0;
-            for (let jPeak = 0; jPeak < cluster.length; jPeak++) {
-                if (cluster[jPeak] === 1) {
-                    peaks2D.push(peaks[jPeak]);
-                    signal.x.delta += peaks[jPeak].x * peaks[jPeak].z;
-                    signal.y.delta += peaks[jPeak].y * peaks[jPeak].z;
-                    sumZ += peaks[jPeak].z;
-                }
-            }
-            signal.x.delta /= sumZ;
-            signal.y.delta /= sumZ;
-            signal.peaks = peaks2D;
-            signals.push(signal);
-        }
-    }
-    return signals;
-}
-function padData(spectraData, options) {
-    let { minX, maxX, minY, maxY } = spectraData;
-    const width = options.width;
-    let nbPoints = spectraData.z[0].length;
-    let nbSubSpectra = spectraData.z.length;
-    let yInterval = (maxY - minY) / (nbSubSpectra - 1);
-    let xInterval = (maxX - minX) / (nbPoints - 1);
-    let yDiff = width - nbSubSpectra;
-    let xDiff = Math.max(width - nbPoints, 0);
-    if (xDiff % 2)
-        xDiff++;
-    if (yDiff % 2)
-        yDiff++;
-    let xOffset = xDiff / 2;
-    let yOffset = yDiff / 2;
-    let newMatrix = ml_matrix_1.Matrix.zeros(nbSubSpectra + yDiff, nbPoints + xDiff);
-    for (let i = 0; i < nbSubSpectra; i++) {
-        for (let j = 0; j < nbPoints; j++) {
-            newMatrix.set(i + yOffset, j + xOffset, spectraData.z[i][j]);
-        }
-    }
-    return {
-        z: newMatrix.to2DArray(),
-        minX: minX - xOffset * xInterval,
-        maxX: maxX + xOffset * xInterval,
-        minY: minY - yOffset * yInterval,
-        maxY: maxY + yOffset * yInterval,
-    };
-}
 //# sourceMappingURL=xyzAutoZonesPicking.js.map

package/lib/xyz/xyzAutoZonesPicking.js.map

@@ -1 +1 @@
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+{"version":3,"file":"xyzAutoZonesPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoZonesPicking.ts"],"names":[],"mappings":";;;AAAA,0BAA2C;AAK3C,kDAAgD;AAmEhD,SAAgB,mBAAmB,CACjC,WAAmB,EACnB,OAAmC;IAEnC,MAAM,OAAO,GAAG,IAAA,yBAAqB,EAAC,WAAW,EAAE,OAAO,CAAC,CAAC;IAC5D,OAAO,IAAA,wBAAW,EAAC,OAAO,CAAC,CAAC;AAC9B,CAAC;AAND,kDAMC"}

package/lib-esm/constants/MultiplicityPatterns.js

@@ -1,11 +1,12 @@
 export const MultiplicityPatterns = [
     { label: 'singlet', value: 's', multiplicity: 1, names: ['br s'] },
-    { label: 'doublet', value: 'd', multiplicity: 2, names: [] },
     { label: 'triplet', value: 't', multiplicity: 3, names: [] },
+    { label: 'doublet', value: 'd', multiplicity: 2, names: [] },
     { label: 'quartet', value: 'q', multiplicity: 4, names: [] },
     {
         label: 'quintet',
         value: 'i',
+        acs: 'quint',
         multiplicity: 5,
         names: ['quint', 'qui', 'qnt', 'pentet', 'pnt', 'pent'],
     },
@@ -18,6 +19,7 @@ export const MultiplicityPatterns = [
     {
         label: 'septet',
         value: 'p',
+        acs: 'sept',
         multiplicity: 7,
         names: ['sept', 'spt', 'heptet', 'hpt', 'hept'],
     },

package/lib-esm/constants/MultiplicityPatterns.js.map

@@ -1 +1 @@
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+{"version":3,"file":"MultiplicityPatterns.js","sourceRoot":"","sources":["../../src/constants/MultiplicityPatterns.ts"],"names":[],"mappings":"AAQA,MAAM,CAAC,MAAM,oBAAoB,GAA0B;IACzD,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,MAAM,CAAC,EAAE;IAClE,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,EAAE,EAAE;IAC5D,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,EAAE,EAAE;IAC5D,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,EAAE,EAAE;IAC5D;QACE,KAAK,EAAE,SAAS;QAChB,KAAK,EAAE,GAAG;QACV,GAAG,EAAE,OAAO;QACZ,YAAY,EAAE,CAAC;QACf,KAAK,EAAE,CAAC,OAAO,EAAE,KAAK,EAAE,KAAK,EAAE,QAAQ,EAAE,KAAK,EAAE,MAAM,CAAC;KACxD;IACD;QACE,KAAK,EAAE,QAAQ;QACf,KAAK,EAAE,GAAG;QACV,YAAY,EAAE,CAAC;QACf,KAAK,EAAE,CAAC,GAAG,EAAE,KAAK,EAAE,MAAM,EAAE,UAAU,CAAC;KACxC;IACD;QACE,KAAK,EAAE,QAAQ;QACf,KAAK,EAAE,GAAG;QACV,GAAG,EAAE,MAAM;QACX,YAAY,EAAE,CAAC;QACf,KAAK,EAAE,CAAC,MAAM,EAAE,KAAK,EAAE,QAAQ,EAAE,KAAK,EAAE,MAAM,CAAC;KAChD;IACD,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,KAAK,CAAC,EAAE;IAC/D,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,KAAK,CAAC,EAAE;IAC/D,EAAE,KAAK,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,EAAE,YAAY,EAAE,IAAI,EAAE,KAAK,EAAE,EAAE,EAAE;CAChE,CAAC"}

package/lib-esm/constants/couplingPatterns.js

@@ -1,3 +1,7 @@
 import { MultiplicityPatterns } from './MultiplicityPatterns';
+MultiplicityPatterns.sort((a, b) => a.multiplicity !== null && b.multiplicity !== null
+    ? a.multiplicity - b.multiplicity
+    : Number.MAX_SAFE_INTEGER);
 export const couplingPatterns = MultiplicityPatterns.map((m) => m.value);
+export const couplingACSPatterns = MultiplicityPatterns.map((m) => m.acs || m.value);
 //# sourceMappingURL=couplingPatterns.js.map

package/lib-esm/constants/couplingPatterns.js.map

@@ -1 +1 @@
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