nmr-processing 8.7.2 → 9.0.2

package/lib/peaks/peakToXY.d.ts

@@ -1,3 +1,3 @@
-import { PeakXYWidth } from 'cheminfo-types';
-import { OptionsSG1D } from 'spectrum-generator';
-export declare function peakToXY(peak: PeakXYWidth, options?: OptionsSG1D): import("cheminfo-types").DataXY<import("cheminfo-types").DoubleArray>;
+import { NMRPeak1D } from './NMRPeak1D';
+import { PeaksToXYOptions } from './peaksToXY';
+export declare function peakToXY(peak: NMRPeak1D, options: PeaksToXYOptions): import("cheminfo-types").DataXY<import("cheminfo-types").DoubleArray>;

package/lib/peaks/peakToXY.js

@@ -2,7 +2,7 @@
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.peakToXY = void 0;
 const peaksToXY_1 = require("./peaksToXY");
-function peakToXY(peak, options = {}) {
+function peakToXY(peak, options) {
     return (0, peaksToXY_1.peaksToXY)([peak], options);
 }
 exports.peakToXY = peakToXY;

package/lib/peaks/peakToXY.js.map

@@ -1 +1 @@
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+{"version":3,"file":"peakToXY.js","sourceRoot":"","sources":["../../src/peaks/peakToXY.ts"],"names":[],"mappings":";;;AACA,2CAA0D;AAE1D,SAAgB,QAAQ,CAAC,IAAe,EAAE,OAAyB;IACjE,OAAO,IAAA,qBAAS,EAAC,CAAC,IAAI,CAAC,EAAE,OAAO,CAAC,CAAC;AACpC,CAAC;AAFD,4BAEC"}

package/lib/peaks/peaksToRanges.d.ts

@@ -1,7 +1,7 @@
 import type { DataXY } from 'cheminfo-types';
+import type { SignalIntern } from '../signals/utils/jAnalyzer';
 import type { NMRRange } from '../xy/NMRRange';
 import type { NMRPeak1D } from './NMRPeak1D';
-import type { SignalIntern } from './util/jAnalyzer';
 export interface OptionsPeaksToRanges {
     /**
      * Number of hydrogens or some number to normalize the integration data. If it's zero return the absolute integration value

package/lib/peaks/peaksToRanges.js

@@ -5,8 +5,8 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.detectSignals = exports.peaksToRanges = void 0;
 const ml_spectra_processing_1 = require("ml-spectra-processing");
-const jAnalyzer_1 = __importDefault(require("./util/jAnalyzer"));
-const joinRanges_1 = require("./util/joinRanges");
+const joinRanges_1 = require("../ranges/utils/joinRanges");
+const jAnalyzer_1 = __importDefault(require("../signals/utils/jAnalyzer"));
 function checkSignalAfterCompilePattern(signal) {
     // if (!signal.symRank)
     //   throw new Error('Internal error, symRank was not calculated');
@@ -23,13 +23,13 @@ const assignSignal = (peak, frequency, nucleus) => {
         delta: NaN,
         nbPeaks: 1,
         kind: 'signal',
-        startX: peak.x - peak.width,
-        stopX: peak.x + peak.width,
+        startX: peak.x - peak.width / frequency,
+        stopX: peak.x + peak.width / frequency,
         observe: frequency,
         nucleus,
         integralData: {
-            from: peak.x - peak.width * 3,
-            to: peak.x + peak.width * 3,
+            from: peak.x - (peak.width * 3) / frequency,
+            to: peak.x + (peak.width * 3) / frequency,
             value: 0,
         },
         peaks: [
@@ -81,7 +81,7 @@ function peaksToRanges(data, peakList, options = {}) {
                 sum = 0;
                 let peaksO = [];
                 for (let j = signal.maskPattern.length - 1; j >= 0; j--) {
-                    sum += computeArea(signal.peaks[j]);
+                    sum += computeArea(signal.peaks[j], frequency);
                     if (!signal.maskPattern[j]) {
                         let peakR = signal.peaks.splice(j, 1)[0];
                         peaksO.push({
@@ -93,7 +93,7 @@ function peaksToRanges(data, peakList, options = {}) {
                         signal.mask2.splice(j, 1);
                         signal.maskPattern.splice(j, 1);
                         signal.nbPeaks--;
-                        nHi += computeArea(peakR);
+                        nHi += computeArea(peakR, frequency);
                     }
                 }
                 if (peaksO.length > 0) {
@@ -199,7 +199,7 @@ function detectSignals(data, peakList, options = {}) {
             signals.push(signal1D);
         }
         else {
-            let tmp = peak.x + peak.width;
+            let tmp = peak.x + peak.width / frequency;
             signal1D.stopX = Math.max(signal1D.stopX, tmp);
             signal1D.startX = Math.min(signal1D.startX, tmp);
             signal1D.nbPeaks++;
@@ -208,8 +208,8 @@ function detectSignals(data, peakList, options = {}) {
                 intensity: peak.y,
                 width: peak.width,
             });
-            signal1D.integralData.from = Math.min(signal1D.integralData.from, peak.x - peak.width * 3);
-            signal1D.integralData.to = Math.max(signal1D.integralData.to, peak.x + peak.width * 3);
+            signal1D.integralData.from = Math.min(signal1D.integralData.from, peak.x - (peak.width * 3) / frequency);
+            signal1D.integralData.to = Math.max(signal1D.integralData.to, peak.x + (peak.width * 3) / frequency);
             if (peak.kind)
                 signal1D.kind = peak.kind;
         }
@@ -221,7 +221,7 @@ function detectSignals(data, peakList, options = {}) {
         let chemicalShift = 0;
         let integralPeaks = 0;
         for (const peak of peaks) {
-            let area = computeArea(peak);
+            let area = computeArea(peak, frequency);
             chemicalShift += peak.x * area;
             integralPeaks += area;
         }
@@ -249,11 +249,9 @@ function detectSignals(data, peakList, options = {}) {
 exports.detectSignals = detectSignals;
 /**
  * Return the area of a Lorentzian function
- * @param {object} peak - object with peak information
- * @return {Number}
  * @private
  */
-function computeArea(peak) {
-    return Math.abs(peak.intensity * peak.width * 1.57); // todo add an option with this value: 1.772453851
+function computeArea(peak, frequency) {
+    return Math.abs(((peak.intensity * peak.width) / frequency) * 1.57); // todo add an option with this value: 1.772453851
 }
 //# sourceMappingURL=peaksToRanges.js.map

package/lib/peaks/peaksToRanges.js.map

@@ -1 +1 @@
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package/lib/peaks/peaksToXY.d.ts

@@ -1,3 +1,22 @@
-import { PeakXYWidth } from 'cheminfo-types';
 import { OptionsSG1D } from 'spectrum-generator';
-export declare function peaksToXY(peaks: PeakXYWidth[], options?: OptionsSG1D): import("cheminfo-types").DataXY<import("cheminfo-types").DoubleArray>;
+import { NMRPeak1D } from './NMRPeak1D';
+/**
+ * Convert an array of peaks assuming that width/fwhm is in Hz
+ */
+export interface PeaksToXYOptions extends OptionsSG1D {
+    /**
+     * First x value (inclusive).
+     * @default `firstPeak.x + firstPeak.width * 3`
+     */
+    from?: number;
+    /**
+     * Last x value (inclusive).
+     * @default `lastPeak.x + lastPeak.width * 3`
+     */
+    to?: number;
+    /**
+     * frequency of the spectrum
+     */
+    frequency: number;
+}
+export declare function peaksToXY(peaks: NMRPeak1D[], options: PeaksToXYOptions): import("cheminfo-types").DataXY<import("cheminfo-types").DoubleArray>;

package/lib/peaks/peaksToXY.js

@@ -2,16 +2,33 @@
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.peaksToXY = void 0;
 const spectrum_generator_1 = require("spectrum-generator");
-function peaksToXY(peaks, options = {}) {
-    const { from, to, nbPoints = 1024, shape } = options;
-    return (0, spectrum_generator_1.generateSpectrum)(peaks, {
+const convertWidthToPPM_1 = require("./util/convertWidthToPPM");
+function peaksToXY(peaks, options) {
+    const { frequency, nbPoints = 1024, shape } = options;
+    const newPeaks = (0, convertWidthToPPM_1.convertWidthToPPM)(peaks, { frequency });
+    return (0, spectrum_generator_1.generateSpectrum)(newPeaks, {
         generator: {
-            from,
-            to,
+            ...getFromTo(newPeaks, options),
             nbPoints,
             shape,
         },
     });
 }
 exports.peaksToXY = peaksToXY;
+function getFromTo(newPeaks, options) {
+    if ('to' in options && 'from' in options) {
+        return {
+            from: options.from,
+            to: options.to,
+        };
+    }
+    newPeaks.sort((a, b) => a.x - b.x);
+    const firstPeak = newPeaks[0];
+    const lastPeak = newPeaks[newPeaks.length - 1];
+    const { from = firstPeak.x - firstPeak.width * 2, to = lastPeak.x + lastPeak.width * 2, } = options;
+    return {
+        from,
+        to,
+    };
+}
 //# sourceMappingURL=peaksToXY.js.map

package/lib/peaks/peaksToXY.js.map

@@ -1 +1 @@
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package/lib/peaks/util/convertWidth.d.ts

@@ -0,0 +1,14 @@
+import { MakeMandatory } from '../../utilities/MakeMandatory';
+import { NMRPeak1D } from '../NMRPeak1D';
+export declare type NMRPeak1DWithShape = MakeMandatory<NMRPeak1D, 'shape'>;
+export interface ConvertWidthOptions {
+    convertTo: string & {
+        _kind?: 'hz' | 'ppm';
+    };
+    frequency: number;
+    output?: NMRPeak1D[];
+}
+/**
+ * convert width and fwhm to ppm
+ */
+export declare function convertWidth(peaks: NMRPeak1D[], options: ConvertWidthOptions): any;

package/lib/peaks/util/convertWidth.js

@@ -0,0 +1,34 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.convertWidth = void 0;
+/**
+ * convert width and fwhm to ppm
+ */
+function convertWidth(peaks, options) {
+    const { frequency, convertTo, output = JSON.parse(JSON.stringify(peaks)), } = options;
+    const convert = getConverter(convertTo, frequency);
+    for (const peak of output) {
+        peak.width = convert(peak.width);
+        if (hasShape(peak)) {
+            if (peak.shape.fwhm) {
+                peak.shape.fwhm = convert(peak.shape.fwhm);
+            }
+        }
+    }
+    return output;
+}
+exports.convertWidth = convertWidth;
+function hasShape(peak) {
+    return 'shape' in peak;
+}
+function getConverter(convertTo, frequency) {
+    switch (convertTo) {
+        case 'ppm':
+            return (x) => x / frequency;
+        case 'hz':
+            return (x) => x * frequency;
+        default:
+            throw new Error(`Does not support convert to ${convertTo}`);
+    }
+}
+//# sourceMappingURL=convertWidth.js.map

package/lib/peaks/util/convertWidth.js.map

@@ -0,0 +1 @@
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package/lib/peaks/util/convertWidthToHz.d.ts

@@ -0,0 +1,4 @@
+import { NMRPeak1D } from '../NMRPeak1D';
+import { ConvertWidthOptions } from './convertWidth';
+export declare type ConvertWidthTo = Omit<ConvertWidthOptions, 'convertTo'>;
+export declare function convertWidthToHz(peaks: NMRPeak1D[], options: ConvertWidthTo): any;

package/lib/peaks/util/convertWidthToHz.js

@@ -0,0 +1,9 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.convertWidthToHz = void 0;
+const convertWidth_1 = require("./convertWidth");
+function convertWidthToHz(peaks, options) {
+    return (0, convertWidth_1.convertWidth)(peaks, { ...options, convertTo: 'hz' });
+}
+exports.convertWidthToHz = convertWidthToHz;
+//# sourceMappingURL=convertWidthToHz.js.map

package/lib/peaks/util/convertWidthToHz.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"convertWidthToHz.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToHz.ts"],"names":[],"mappings":";;;AAEA,iDAAmE;AAInE,SAAgB,gBAAgB,CAAC,KAAkB,EAAE,OAAuB;IAC1E,OAAO,IAAA,2BAAY,EAAC,KAAK,EAAE,EAAE,GAAG,OAAO,EAAE,SAAS,EAAE,IAAI,EAAE,CAAC,CAAC;AAC9D,CAAC;AAFD,4CAEC"}

package/lib/peaks/util/convertWidthToPPM.d.ts

@@ -0,0 +1,3 @@
+import { NMRPeak1D } from '../NMRPeak1D';
+import { ConvertWidthTo } from './convertWidthToHz';
+export declare function convertWidthToPPM(peaks: NMRPeak1D[], options: ConvertWidthTo): any;

package/lib/peaks/util/convertWidthToPPM.js

@@ -0,0 +1,9 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.convertWidthToPPM = void 0;
+const convertWidth_1 = require("./convertWidth");
+function convertWidthToPPM(peaks, options) {
+    return (0, convertWidth_1.convertWidth)(peaks, { ...options, convertTo: 'ppm' });
+}
+exports.convertWidthToPPM = convertWidthToPPM;
+//# sourceMappingURL=convertWidthToPPM.js.map

package/lib/peaks/util/convertWidthToPPM.js.map

@@ -0,0 +1 @@
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package/lib/ranges/utils/joinRanges.js.map

@@ -0,0 +1 @@
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package/lib/{peaks/util → signals/utils}/jAnalyzer.d.ts

@@ -1,5 +1,5 @@
+import type { NMRPeak1D } from '../../peaks/NMRPeak1D';
 import type { MakeMandatory } from '../../utilities/MakeMandatory';
-import type { NMRPeak1D } from '../NMRPeak1D';
 export interface JAxisKeys {
     [key: string]: string;
     jAxis: string;

package/lib/{peaks/util → signals/utils}/jAnalyzer.js

@@ -139,6 +139,7 @@ exports.default = {
         // Before to return, change the units of peaksComp from Hz to PPM again
         for (let peakComp of signal.peaksComp) {
             peakComp.x /= signal.observe;
+            peakComp.width *= signal.observe;
         }
         return signal;
     },
@@ -377,7 +378,7 @@ function symmetrize(signalInput, maxError, iteration, key) {
         peaks[i] = {
             x: peak[jAxis] * newSignal.observe,
             intensity: peak[intensity],
-            width: peak.width,
+            width: peak.width / newSignal.observe,
         };
     }
     // Join the peaks that are closer than 0.25 Hz

package/lib/signals/utils/jAnalyzer.js.map

@@ -0,0 +1 @@
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package/lib/xy/xyAutoPeaksPicking.d.ts

@@ -7,6 +7,10 @@ export interface GetPeakListOptions extends GSDOptions, OptimizePeaksOptions, Jo
      * @default false
      */
     optimize: boolean;
+    /**
+     * frequency used to convert width and fwhm to Hz
+     */
+    frequency: number;
 }
 export interface OptionsXYAutoPeaksPicking extends Partial<GetPeakListOptions> {
     /**
@@ -32,5 +36,9 @@ export interface OptionsXYAutoPeaksPicking extends Partial<GetPeakListOptions> {
      * @default false
      */
     useSanPlot?: boolean;
+    /**
+     * frequency used to convert width and fwhm to Hz
+     */
+    frequency: number;
 }
-export declare function xyAutoPeaksPicking(data: DataXY, options?: OptionsXYAutoPeaksPicking): NMRPeak1D[];
+export declare function xyAutoPeaksPicking(data: DataXY, options: OptionsXYAutoPeaksPicking): NMRPeak1D[];

package/lib/xy/xyAutoPeaksPicking.js

@@ -3,8 +3,9 @@ Object.defineProperty(exports, "__esModule", { value: true });
 exports.xyAutoPeaksPicking = void 0;
 const ml_gsd_1 = require("ml-gsd");
 const ml_spectra_processing_1 = require("ml-spectra-processing");
-function xyAutoPeaksPicking(data, options = {}) {
-    const { from, to, noiseLevel, thresholdFactor = 3, minMaxRatio = 0.05, broadRatio = 0.00025, useSanPlot = false, smoothY = true, optimize = false, factorLimits = 4, realTopDetection = true, shape = { kind: 'gaussian' }, optimization = { kind: 'lm' }, broadWidth = 0.25, sgOptions = {}, direction = 'positive', } = options;
+const convertWidthToHz_1 = require("../peaks/util/convertWidthToHz");
+function xyAutoPeaksPicking(data, options) {
+    const { from, to, frequency, noiseLevel, thresholdFactor = 3, minMaxRatio = 0.05, broadRatio = 0.00025, useSanPlot = false, smoothY = true, optimize = false, factorLimits = 4, realTopDetection = true, shape = { kind: 'gaussian' }, optimization = { kind: 'lm' }, broadWidth = 0.25, sgOptions = {}, direction = 'positive', } = options;
     const { windowSize = 9, polynomial = 3 } = sgOptions;
     if (data.x.length < windowSize)
         return [];
@@ -14,6 +15,7 @@ function xyAutoPeaksPicking(data, options = {}) {
     const cutOff = getCutOff(data.y, { noiseLevel, useSanPlot, thresholdFactor });
     let getPeakOptions = {
         shape,
+        frequency,
         broadWidth,
         optimize,
         factorLimits,
@@ -53,7 +55,7 @@ function getNegativePeaks(data, cutOff, getPeakOptions) {
     return getPeakList(data, getPeakOptions);
 }
 function getPeakList(data, options) {
-    const { shape, broadWidth, optimize, maxCriteria, factorLimits, sgOptions, minMaxRatio, broadRatio, noiseLevel, smoothY, optimization, realTopDetection, } = options;
+    const { shape, frequency, broadWidth, optimize, maxCriteria, factorLimits, sgOptions, minMaxRatio, broadRatio, noiseLevel, smoothY, optimization, realTopDetection, } = options;
     let peakList = (0, ml_gsd_1.gsd)(data, {
         shape,
         sgOptions,
@@ -71,14 +73,13 @@ function getPeakList(data, options) {
             optimization,
         });
     }
-    if (optimize) {
-        return (0, ml_gsd_1.optimizePeaks)(data, peakList, {
+    return (0, convertWidthToHz_1.convertWidthToHz)(optimize
+        ? (0, ml_gsd_1.optimizePeaks)(data, peakList, {
             shape,
             factorLimits,
             optimization,
-        });
-    }
-    return peakList;
+        })
+        : peakList, { frequency });
 }
 function getCutOff(data, options) {
     const { noiseLevel, useSanPlot, thresholdFactor } = options;

package/lib/xy/xyAutoPeaksPicking.js.map

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package/lib/xy/xyAutoRangesPicking.d.ts

@@ -3,12 +3,12 @@ import type { OptionsPeaksFilterImpurities } from '../peaks/peaksFilterImpuritie
 import { OptionsPeaksToRanges } from '../peaks/peaksToRanges';
 import type { OptionsXYAutoPeaksPicking } from './xyAutoPeaksPicking';
 interface OptionsXYAutoRangesPicking {
-    peakPicking?: OptionsXYAutoPeaksPicking;
+    peakPicking: OptionsXYAutoPeaksPicking;
     impurities?: OptionsPeaksFilterImpurities;
     ranges?: OptionsPeaksToRanges;
 }
 /**
  * Detect peaks, optimize parameters and compile multiplicity if required.
  */
-export declare function xyAutoRangesPicking(data: DataXY, options?: OptionsXYAutoRangesPicking): import("./NMRRange").NMRRange[];
+export declare function xyAutoRangesPicking(data: DataXY, options: OptionsXYAutoRangesPicking): import("./NMRRange").NMRRange[];
 export {};

package/lib/xy/xyAutoRangesPicking.js

@@ -7,7 +7,7 @@ const xyAutoPeaksPicking_1 = require("./xyAutoPeaksPicking");
 /**
  * Detect peaks, optimize parameters and compile multiplicity if required.
  */
-function xyAutoRangesPicking(data, options = {}) {
+function xyAutoRangesPicking(data, options) {
     let peaks = (0, xyAutoPeaksPicking_1.xyAutoPeaksPicking)(data, options.peakPicking);
     peaks = (0, peaksFilterImpurities_1.peaksFilterImpurities)(peaks, options.impurities);
     return (0, peaksToRanges_1.peaksToRanges)(data, peaks, options.ranges);

package/lib/xy/xyAutoRangesPicking.js.map

@@ -1 +1 @@
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+{"version":3,"file":"xyAutoRangesPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoRangesPicking.ts"],"names":[],"mappings":";;;AAEA,0EAAuE;AAEvE,0DAA6E;AAE7E,6DAA0D;AAS1D;;GAEG;AACH,SAAgB,mBAAmB,CACjC,IAAY,EACZ,OAAmC;IAEnC,IAAI,KAAK,GAAG,IAAA,uCAAkB,EAAC,IAAI,EAAE,OAAO,CAAC,WAAW,CAAC,CAAC;IAC1D,KAAK,GAAG,IAAA,6CAAqB,EAAC,KAAK,EAAE,OAAO,CAAC,UAAU,CAAC,CAAC;IACzD,OAAO,IAAA,6BAAa,EAAC,IAAI,EAAE,KAAK,EAAE,OAAO,CAAC,MAAM,CAAC,CAAC;AACpD,CAAC;AAPD,kDAOC"}

package/lib/xy/xyPeaksOptimization.d.ts

@@ -1,3 +1,9 @@
 import { DataXY, PeakXYWidth } from 'cheminfo-types';
 import { OptimizePeaksOptions } from 'ml-gsd';
-export declare function xyPeaksOptimization(data: DataXY, peaks: PeakXYWidth[], options: OptimizePeaksOptions): import("ml-gsd").GSDPeakOptimized[];
+export interface XYPeaksOptimizationOptions extends OptimizePeaksOptions {
+    /**
+     * frequency to convert width and fwhm to ppm.
+     */
+    frequency: number;
+}
+export declare function xyPeaksOptimization(data: DataXY, peaks: PeakXYWidth[], options: XYPeaksOptimizationOptions): any;

package/lib/xy/xyPeaksOptimization.js

@@ -2,8 +2,16 @@
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.xyPeaksOptimization = void 0;
 const ml_gsd_1 = require("ml-gsd");
+const convertWidthToHz_1 = require("../peaks/util/convertWidthToHz");
+const convertWidthToPPM_1 = require("../peaks/util/convertWidthToPPM");
 function xyPeaksOptimization(data, peaks, options) {
-    return (0, ml_gsd_1.optimizePeaks)(data, peaks, options);
+    const { frequency } = options;
+    const newPeaks = (0, convertWidthToPPM_1.convertWidthToPPM)(peaks, { frequency });
+    const optimizedPeaks = (0, ml_gsd_1.optimizePeaks)(data, newPeaks, options);
+    return (0, convertWidthToHz_1.convertWidthToHz)(optimizedPeaks, {
+        frequency,
+        output: optimizedPeaks,
+    });
 }
 exports.xyPeaksOptimization = xyPeaksOptimization;
 //# sourceMappingURL=xyPeaksOptimization.js.map

package/lib/xy/xyPeaksOptimization.js.map

@@ -1 +1 @@
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+{"version":3,"file":"xyPeaksOptimization.js","sourceRoot":"","sources":["../../src/xy/xyPeaksOptimization.ts"],"names":[],"mappings":";;;AACA,mCAA6D;AAE7D,qEAAkE;AAClE,uEAAoE;AAQpE,SAAgB,mBAAmB,CACjC,IAAY,EACZ,KAAoB,EACpB,OAAmC;IAEnC,MAAM,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IAC9B,MAAM,QAAQ,GAAG,IAAA,qCAAiB,EAAC,KAAK,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;IACzD,MAAM,cAAc,GAAG,IAAA,sBAAa,EAAC,IAAI,EAAE,QAAQ,EAAE,OAAO,CAAC,CAAC;IAC9D,OAAO,IAAA,mCAAgB,EAAC,cAAc,EAAE;QACtC,SAAS;QACT,MAAM,EAAE,cAAc;KACvB,CAAC,CAAC;AACL,CAAC;AAZD,kDAYC"}

package/lib/xyz/xyzJResAnalyzer.d.ts

@@ -1,4 +1,4 @@
-import type { JAxisKeys } from '../peaks/util/jAnalyzer';
+import type { JAxisKeys } from '../signals/utils/jAnalyzer';
 import type { NMRSignal2D } from './NMRSignal2D';
 interface CompilePatternOptions {
     observedFrequencies?: number[] | Float64Array;

package/lib/xyz/xyzJResAnalyzer.js

@@ -5,7 +5,7 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.xyzJResAnalyzer = void 0;
 const ml_simple_clustering_1 = __importDefault(require("ml-simple-clustering"));
-const jAnalyzer_1 = __importDefault(require("../peaks/util/jAnalyzer"));
+const jAnalyzer_1 = __importDefault(require("../signals/utils/jAnalyzer"));
 const formatZone_1 = require("./util/formatZone");
 function xyzJResAnalyzer(signals, options = {}) {
     let { reference = 0, getZones = false, referenceMaxShiftError = 0.08, tolerances = [10, 100], nuclei = ['1H', '1H'], observedFrequencies = [400, 400], jAnalyzer = {
@@ -37,6 +37,7 @@ function compilePattern(signals, options) {
         dx: signals[0].x.resolution,
         dy: signals[0].y.resolution,
     };
+    const defaultWidth = 0.02 * observedFrequencies[0];
     const newSignals = JSON.parse(JSON.stringify(signals));
     //adapt to 1D jAnalyzer
     for (const signal of newSignals) {
@@ -52,7 +53,7 @@ function compilePattern(signals, options) {
         };
         for (const peak of peaks) {
             if (!peak.width)
-                peak.width = 0.02;
+                peak.width = defaultWidth;
         }
         peaks.sort((a, b) => a.y - b.y);
     }