nmr-processing 3.4.1 → 6.0.1

package/lib/assignment/get13CAssignments.js.map

@@ -1 +1 @@
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package/lib/assignment/get1HAssignments.d.ts

@@ -1,8 +1,8 @@
 import { Molecule } from 'openchemlib';
 import { NMRRange } from '..';
 import { PredictProtonOptions } from '../prediction/predictProton';
-import { MakeMandatory } from '../types/MakeMandatory';
-import type { NMRSignal1D } from '../types/NMRSignal1D';
+import type { NMRSignal1D } from '../signals/NMRSignal1D';
+import { MakeMandatory } from '../utilities/MakeMandatory';
 import { RestrictionByCS } from './utils/buildAssignments';
 export declare type NMRSignal1DWithAtomsAndDiaIDs = MakeMandatory<NMRSignal1D, 'atoms' | 'diaIDs' | 'nbAtoms'>;
 export declare type NMRRangeWithIntegration = MakeMandatory<NMRRange, 'integration'>;

package/lib/{types → assignment}/nmrAssigment.d.ts

@@ -1,6 +1,6 @@
 import { Molecule } from 'openchemlib';
-import type { NMRRange } from './NMRRange';
-import type { NMRZone } from './NMRZone';
+import type { NMRRange } from '../xy/NMRRange';
+import type { NMRZone } from '../xyz/NMRZone';
 export interface NMRAssignmentType {
     /**
      * It has the number of each atoms in the chemical structure. e.g. { C: 6, H: 6 }

package/lib/assignment/nmrAssigment.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"nmrAssigment.js","sourceRoot":"","sources":["../../src/assignment/nmrAssigment.ts"],"names":[],"mappings":""}

package/lib/assignment/utils/buildAssignments.js.map

@@ -1 +1 @@
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package/lib/assignment/utils/createMapPossibleAssignments.d.ts

@@ -1,4 +1,4 @@
-import { MakeMandatory } from '../../types/MakeMandatory';
+import { MakeMandatory } from '../../utilities/MakeMandatory';
 import type { Targets } from '../get1HAssignments';
 import type { RestrictionByCS, Predictions1Dassignments } from './buildAssignments';
 declare type RestrictionByCSMandatory = MakeMandatory<RestrictionByCS, 'chemicalShiftRestriction' | 'tolerance' | 'useChemicalShiftScore'>;

package/lib/assignment/utils/createMapPossibleAssignments.js.map

@@ -1 +1 @@
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+{"version":3,"file":"createMapPossibleAssignments.js","sourceRoot":"","sources":["../../../src/assignment/utils/createMapPossibleAssignments.ts"],"names":[],"mappings":";;;AAuBA,SAAgB,4BAA4B,CAC1C,KAAmC;IAEnC,MAAM,EAAE,eAAe,EAAE,WAAW,EAAE,OAAO,EAAE,yBAAyB,EAAE,GACxE,KAAK,CAAC;IAER,MAAM,EAAE,SAAS,EAAE,WAAW,EAAE,wBAAwB,EAAE,GAAG,eAAe,CAAC;IAE7E,IAAI,QAAQ,GAAG,IAAI,CAAC,GAAG,CAAC,WAAW,CAAC,CAAC;IACrC,MAAM,SAAS,GAA0B,EAAE,CAAC;IAC5C,KAAK,MAAM,KAAK,IAAI,WAAW,EAAE;QAC/B,IAAI,UAAU,GAAG,WAAW,CAAC,KAAK,CAAC,CAAC;QACpC,IAAI,UAAU,CAAC,KAAK;YAAE,UAAU,CAAC,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,CAAC,CAAC;QACpE,SAAS,CAAC,KAAK,CAAC,GAAG,EAAE,CAAC;QAEtB,IAAI,OAAO,EAAE;YACX,KAAK,MAAM,QAAQ,IAAI,OAAO,EAAE;gBAC9B,IAAI,MAAM,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;gBAC/B,MAAM,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;gBAC/B,MAAM,EAAE,WAAW,EAAE,GAAG,MAAM,CAAC;gBAE/B,MAAM,eAAe,GAAG,yBAAyB;oBAC/C,CAAC,CAAC,WAAW,GAAG,CAAC;wBACf,CAAC,CAAC,OAAO,GAAG,WAAW,GAAG,CAAC;wBAC3B,CAAC,CAAC,IAAI;oBACR,CAAC,CAAC,IAAI,CAAC;gBAET,IAAI,eAAe,EAAE;oBACnB,IACE,CAAC,wBAAwB;wBACzB,OAAO,UAAU,CAAC,KAAK,KAAK,WAAW,EACvC;wBACA,sCAAsC;wBACtC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;qBACjC;yBAAM;wBACL,IAAI,KAAK,GAAG,QAAQ,CAAC;wBACrB,IAAI,UAAU,CAAC,KAAK,EAAE;4BACpB,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,UAAU,CAAC,KAAK,CAAC,CAAC;yBAC3C;wBACD,MAAM,KAAK,GACT,MAAM,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC;4BACzC,CAAC,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK;4BACzB,CAAC,CAAC,CAAC,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;wBAEpC,IAAI,cAAc,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,GAAG,KAAK,GAAG,QAAQ,CAAC,CAAC;wBACnE,IAAI,cAAc,GAAG,CAAC,GAAG,QAAQ,EAAE;4BACjC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;yBACjC;qBACF;iBACF;aACF;SACF;QACD,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;KAC5B;IACD,OAAO,SAAS,CAAC;AACnB,CAAC;AAvDD,oEAuDC"}

package/lib/constants/couplingValues.js.map

@@ -1 +1 @@
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+{"version":3,"file":"couplingValues.js","sourceRoot":"","sources":["../../src/constants/couplingValues.ts"],"names":[],"mappings":";;;AAAa,QAAA,cAAc,GAA8B;IACvD,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,KAAK,EAAE,CAAC;IACR,CAAC,EAAE,CAAC;IACJ,GAAG,EAAE,CAAC;IACN,IAAI,EAAE,CAAC;IACP,IAAI,EAAE,CAAC;IACP,GAAG,EAAE,CAAC;IACN,CAAC,EAAE,CAAC;IACJ,GAAG,EAAE,CAAC;IACN,CAAC,EAAE,CAAC;CACL,CAAC"}

package/lib/databases/DatabaseNMREntry.d.ts

@@ -1,4 +1,4 @@
-import { NMRRange } from '../types/NMRRange';
+import { NMRRange } from '../xy/NMRRange';
 export interface DatabaseNMREntry {
     smiles?: string;
     solvent: string;

package/lib/index.d.ts

@@ -19,17 +19,16 @@ export * from './utilities/resurrect';
 export * from './utilities/rangeFromSignal';
 export * from './xy/xyAutoPeaksPicking';
 export * from './xy/xyAutoRangesPicking';
-export * from './xyz/xyzAutoPeaksPicking';
+export * from './xyz/xyzAutoZonesPicking';
 export * from './xyz/xyzJResAnalyzer';
 export * from './databases/getDatabase';
 export * from './databases/carbonImpurities';
 export * from './databases/protonImpurities';
-export type { NMRSignal1D } from './types/NMRSignal1D';
-export type { NMRSignal2D } from './types/NMRSignal2D';
-export type { NMRRange } from './types/NMRRange';
-export type { NMRZone } from './types/NMRZone';
-export type { XYNumberArray } from './types/XYNumberArray';
-export type { NMRPeak1D } from './types/NMRPeak1D';
-export type { Prediction1D } from './types/prediction1D';
-export type { Jcoupling } from './types/jcoupling';
-export type { DataBaseLevelStructure, DataBaseStructure, } from './types/dataStructure';
+export type { NMRSignal1D } from './signals/NMRSignal1D';
+export type { NMRSignal2D } from './xyz/NMRSignal2D';
+export type { NMRRange } from './xy/NMRRange';
+export type { NMRZone } from './xyz/NMRZone';
+export type { NMRPeak1D } from './peaks/NMRPeak1D';
+export type { Prediction1D } from './prediction/prediction1D';
+export type { Jcoupling } from './signals/jcoupling';
+export type { DataBaseLevelStructure, DataBaseStructure, } from './prediction/dataStructure';

package/lib/index.js

@@ -31,7 +31,7 @@ __exportStar(require("./utilities/resurrect"), exports);
 __exportStar(require("./utilities/rangeFromSignal"), exports);
 __exportStar(require("./xy/xyAutoPeaksPicking"), exports);
 __exportStar(require("./xy/xyAutoRangesPicking"), exports);
-__exportStar(require("./xyz/xyzAutoPeaksPicking"), exports);
+__exportStar(require("./xyz/xyzAutoZonesPicking"), exports);
 __exportStar(require("./xyz/xyzJResAnalyzer"), exports);
 __exportStar(require("./databases/getDatabase"), exports);
 __exportStar(require("./databases/carbonImpurities"), exports);

package/lib/ml-matrix-convolution.d.ts

@@ -0,0 +1,8 @@
+declare module 'ml-matrix-convolution' {
+    interface ConvolutionOptions {
+        rows: number;
+        cols: number;
+    }
+    function fft(absoluteData: number[] | Float64Array, kernel: number[][] | Float64Array[], options: ConvolutionOptions): number[] | Float64Array;
+    function direct(absoluteData: number[] | Float64Array, kernel: number[][] | Float64Array[], options: ConvolutionOptions): number[] | Float64Array;
+}

package/lib/ml-matrix-convolution.js

@@ -0,0 +1,2 @@
+"use strict";
+//# sourceMappingURL=ml-matrix-convolution.js.map

package/lib/ml-matrix-convolution.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"ml-matrix-convolution.js","sourceRoot":"","sources":["../src/ml-matrix-convolution.ts"],"names":[],"mappings":""}

package/lib/ml-simple-clustering.d.ts

@@ -0,0 +1,8 @@
+declare module 'ml-simple-clustering' {
+    export = simpleClustering;
+    function simpleClustering(dataMatrix: number[] | number[][], options?: OptionsSimpleClustering): number[][];
+}
+interface OptionsSimpleClustering {
+    threshold?: number;
+    out?: 'assignment' | 'indexes' | 'values';
+}

package/lib/ml-simple-clustering.js

@@ -0,0 +1,2 @@
+"use strict";
+//# sourceMappingURL=ml-simple-clustering.js.map

package/lib/ml-simple-clustering.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"ml-simple-clustering.js","sourceRoot":"","sources":["../src/ml-simple-clustering.ts"],"names":[],"mappings":""}

package/lib/peaks/NMRPeak1D.d.ts

@@ -0,0 +1,4 @@
+import type { Peak1D } from 'ml-gsd';
+export interface NMRPeak1D extends Peak1D {
+    kind?: string;
+}

package/lib/{types → peaks}/NMRPeak1D.js.map

@@ -1 +1 @@
-{"version":3,"file":"NMRPeak1D.js","sourceRoot":"","sources":["../../src/types/NMRPeak1D.ts"],"names":[],"mappings":""}
+{"version":3,"file":"NMRPeak1D.js","sourceRoot":"","sources":["../../src/peaks/NMRPeak1D.ts"],"names":[],"mappings":""}

package/lib/peaks/peaksFilterImpurities.d.ts

@@ -1,5 +1,5 @@
 import { impurities } from '../constants/impurities';
-import type { NMRPeak1D } from '../types/NMRPeak1D';
+import type { NMRPeak1D } from './NMRPeak1D';
 declare type Solvent = keyof typeof impurities;
 export interface OptionsPeaksFilterImpurities {
     /**

package/lib/peaks/peaksFilterImpurities.js

@@ -33,7 +33,7 @@ function checkImpurity(peakList, impurity, options) {
     while (i--) {
         j = peakList.length;
         while (j--) {
-            tolerance = error + peakList[j].shape.width;
+            tolerance = error + peakList[j].width;
             difference = Math.abs(impurity[i].shift - peakList[j].x);
             if (difference < tolerance) {
                 // && (impurity[i].multiplicity === '' || (impurity[i].multiplicity.indexOf(peakList[j].multiplicity)) { // some impurities has multiplicities like 'bs' but at presents it is unsupported

package/lib/peaks/peaksFilterImpurities.js.map

@@ -1 +1 @@
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+{"version":3,"file":"peaksFilterImpurities.js","sourceRoot":"","sources":["../../src/peaks/peaksFilterImpurities.ts"],"names":[],"mappings":";;;AAAA,wDAAqD;AAKrD,MAAM,OAAO,GAAG,CAAC,SAAS,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC;AA2B1C;;GAEG;AAEH,SAAgB,qBAAqB,CACnC,QAAqB,EACrB,UAAwC,EAAE;IAE1C,IAAI,EAAE,OAAO,EAAE,KAAK,GAAG,KAAK,EAAE,MAAM,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAEzD,IAAI,OAAO,EAAE;QACX,IAAI,OAAO,KAAK,UAAU;YAAE,OAAO,GAAG,MAAM,CAAC;QAC7C,IAAI,OAAO,KAAK,MAAM;YAAE,OAAO,GAAG,OAAO,CAAC;QAC1C,IAAI,iBAAiB,GAAG,uBAAU,CAAC,OAAO,CAAC,CAAC;QAC5C,KAAK,IAAI,QAAQ,IAAI,OAAO,EAAE;YAC5B,IAAI,cAAc,GAAG,iBAAiB,CAAC,QAAQ,CAAC,CAAC;YACjD,aAAa,CAAC,QAAQ,EAAE,cAAc,EAAE;gBACtC,KAAK;gBACL,MAAM;gBACN,IAAI,EAAE,QAAQ;aACf,CAAC,CAAC;SACJ;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AApBD,sDAoBC;AAED,SAAS,aAAa,CACpB,QAAqB,EACrB,QAA0B,EAC1B,OAA6B;IAE7B,IAAI,EAAE,IAAI,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,OAAO,CAAC;IACtC,IAAI,CAAC,EAAE,SAAS,EAAE,UAAU,CAAC;IAC7B,IAAI,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC;IACxB,OAAO,CAAC,EAAE,EAAE;QACV,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC;QACpB,OAAO,CAAC,EAAE,EAAE;YACV,SAAS,GAAG,KAAK,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC;YACtC,UAAU,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YACzD,IAAI,UAAU,GAAG,SAAS,EAAE;gBAC1B,0LAA0L;gBAC1L,IAAI,MAAM,EAAE;oBACV,QAAQ,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;iBACvB;qBAAM;oBACL,QAAQ,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,CAAC;iBACzB;aACF;SACF;KACF;AACH,CAAC"}

package/lib/peaks/peaksToRanges.d.ts

@@ -1,6 +1,6 @@
 import type { DataXY } from 'cheminfo-types';
-import type { NMRPeak1D } from '../types/NMRPeak1D';
-import type { NMRRange } from '../types/NMRRange';
+import type { NMRRange } from '../xy/NMRRange';
+import type { NMRPeak1D } from './NMRPeak1D';
 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

@@ -23,22 +23,20 @@ const assignSignal = (peak, frequency, nucleus) => {
         delta: NaN,
         nbPeaks: 1,
         kind: 'signal',
-        startX: peak.x - peak.shape.width,
-        stopX: peak.x + peak.shape.width,
+        startX: peak.x - peak.width,
+        stopX: peak.x + peak.width,
         observe: frequency,
         nucleus,
         integralData: {
-            from: peak.x - peak.shape.width * 3,
-            to: peak.x + peak.shape.width * 3,
+            from: peak.x - peak.width * 3,
+            to: peak.x + peak.width * 3,
             value: 0,
         },
         peaks: [
             {
                 x: peak.x,
                 intensity: peak.y,
-                shape: {
-                    width: peak.shape.width,
-                },
+                width: peak.width,
             },
         ],
     };
@@ -87,9 +85,7 @@ function peaksToRanges(data, peakList, options = {}) {
                         peaksO.push({
                             x: peakR.x,
                             y: peakR.intensity,
-                            shape: {
-                                width: peakR.shape.width,
-                            },
+                            width: peakR.width,
                         });
                         signal.mask.splice(j, 1);
                         signal.mask2.splice(j, 1);
@@ -201,19 +197,17 @@ function detectSignals(data, peakList, options = {}) {
             signals.push(signal1D);
         }
         else {
-            let tmp = peak.x + peak.shape.width;
+            let tmp = peak.x + peak.width;
             signal1D.stopX = Math.max(signal1D.stopX, tmp);
             signal1D.startX = Math.min(signal1D.startX, tmp);
             signal1D.nbPeaks++;
             signal1D.peaks.push({
                 x: peak.x,
                 intensity: peak.y,
-                shape: {
-                    width: peak.shape.width,
-                },
+                width: peak.width,
             });
-            signal1D.integralData.from = Math.min(signal1D.integralData.from, peak.x - peak.shape.width * 3);
-            signal1D.integralData.to = Math.max(signal1D.integralData.to, peak.x + peak.shape.width * 3);
+            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);
             if (peak.kind)
                 signal1D.kind = peak.kind;
         }
@@ -257,6 +251,6 @@ function detectSignals(data, peakList, options = {}) {
  * @private
  */
 function computeArea(peak) {
-    return Math.abs(peak.intensity * peak.shape.width * 1.57); // todo add an option with this value: 1.772453851
+    return Math.abs(peak.intensity * peak.width * 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/util/determineRealTop.d.ts

@@ -1,2 +1,2 @@
-import type { MPFPeak } from '../../types/MPFPeak';
-export declare function determineRealTop(peaks: MPFPeak[], options: any): MPFPeak[];
+import type { Peak2D } from 'ml-matrix-peaks-finder';
+export declare function determineRealTop(peaks: Peak2D[], options: any): Peak2D[];

package/lib/peaks/util/determineRealTop.js

@@ -6,7 +6,6 @@ Object.defineProperty(exports, "__esModule", { value: true });
 exports.determineRealTop = void 0;
 const ml_levenberg_marquardt_1 = __importDefault(require("ml-levenberg-marquardt"));
 const ml_peak_shape_generator_1 = require("ml-peak-shape-generator");
-const { fct: gaussian2DFct } = ml_peak_shape_generator_1.gaussian2D;
 const direction8X = [-1, -1, -1, 0, 0, 1, 1, 1];
 const direction8Y = [-1, 0, 1, -1, 1, -1, 0, 1];
 const direction16X = [-2, -2, -2, -2, -2, -1, -1, 0, 0, 1, 1, 2, 2, 2, 2, 2];
@@ -113,6 +112,7 @@ function fitGaussian(data, options) {
     };
 }
 function paramGaussian2D(intervalX, intervalY, nCols) {
+    const gaussian2D = new ml_peak_shape_generator_1.Gaussian2D();
     return (p) => {
         return (t) => {
             let nL = p.length / 5;
@@ -120,9 +120,10 @@ function paramGaussian2D(intervalX, intervalY, nCols) {
             let xIndex = t % nCols;
             let yIndex = (t - xIndex) / nCols;
             for (let i = 0; i < nL; i++) {
+                gaussian2D.fwhm = { x: p[i + 3 * nL], y: p[i + 4 * nL] };
                 result +=
                     p[i + 2 * nL] *
-                        gaussian2DFct((xIndex - p[i]) * intervalX, (yIndex - p[i + nL]) * intervalY, p[i + 3 * nL], p[i + 4 * nL]);
+                        gaussian2D.fct((xIndex - p[i]) * intervalX, (yIndex - p[i + nL]) * intervalY);
             }
             return result;
         };

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

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

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

package/lib/peaks/util/jAnalyzer.js

@@ -88,7 +88,9 @@ exports.default = {
                     k = 1;
                     let nFlagged = 2;
                     maxFlagged = Math.pow(2, n) - 1;
-                    while (jCouplings.length < n && nFlagged < maxFlagged && k < peaks.length) {
+                    while (jCouplings.length < n &&
+                        nFlagged < maxFlagged &&
+                        k < peaks.length) {
                         counter += 1;
                         // 4.1. Increment j. Set k to the number of the first unflagged component.
                         j++;
@@ -152,13 +154,12 @@ function updateSignal(signal, jCouplings) {
     // Update the limits of the signal
     let peaks = signal.peaksComp; // Always in Hz
     let nbPeaks = peaks.length;
-    signal.startX = peaks[0].x / signal.observe - peaks[0].shape.width;
+    signal.startX = peaks[0].x / signal.observe - peaks[0].width;
     signal.stopX =
-        peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].shape.width;
-    signal.integralData.from =
-        peaks[0].x / signal.observe - peaks[0].shape.width * 3;
+        peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width;
+    signal.integralData.from = peaks[0].x / signal.observe - peaks[0].width * 3;
     signal.integralData.to =
-        peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].shape.width * 3;
+        peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width * 3;
     // Compile the pattern and format the constant couplings
     signal.maskPattern = signal.mask2;
     signal.multiplicity = abstractPattern(signal, jCouplings);
@@ -377,9 +378,7 @@ function symmetrize(signalInput, maxError, iteration, key) {
         peaks[i] = {
             x: peak[jAxis] * newSignal.observe,
             intensity: peak[intensity],
-            shape: {
-                width: peak.shape.width,
-            },
+            width: peak.width,
         };
     }
     // Join the peaks that are closer than 0.25 Hz
@@ -391,7 +390,7 @@ function symmetrize(signalInput, maxError, iteration, key) {
             peaks[i].intensity = peaks[i].intensity + peaks[i + 1].intensity;
             peaks[i].x /= peaks[i].intensity;
             peaks[i].intensity /= 2;
-            peaks[i].shape.width += peaks[i + 1].shape.width;
+            peaks[i].width += peaks[i + 1].width;
             peaks.splice(i + 1, 1);
         }
     }
@@ -439,9 +438,9 @@ function symmetrize(signalInput, maxError, iteration, key) {
                 let diffR = Math.abs(peaks[right].x - cs);
                 if (Math.abs(diffL - diffR) < maxError) {
                     avg = Math.min(peaks[left].intensity, peaks[right].intensity);
-                    avgWidth = Math.min(peaks[left].shape.width, peaks[right].shape.width);
+                    avgWidth = Math.min(peaks[left].width, peaks[right].width);
                     peaks[left].intensity = peaks[right].intensity = avg;
-                    peaks[left].shape.width = peaks[right].shape.width = avgWidth;
+                    peaks[left].width = peaks[right].width = avgWidth;
                     middle = [
                         middle[0] + (peaks[right].x + peaks[left].x) / 2,
                         middle[1] + 1,
@@ -618,6 +617,6 @@ function chemicalShift(peaks, mask = []) {
  * @private
  */
 function getArea(peak) {
-    return Math.abs(peak.intensity * peak.shape.width * 1.57); // 1.772453851);
+    return Math.abs(peak.intensity * peak.width * 1.57); // 1.772453851);
 }
 //# sourceMappingURL=jAnalyzer.js.map

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

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

@@ -1,2 +1,2 @@
-import type { NMRRange } from '../../types/NMRRange';
+import type { NMRRange } from '../../xy/NMRRange';
 export declare function joinRanges(ranges: NMRRange[]): NMRRange[];

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

@@ -1,4 +1,4 @@
-import type { MPFPeak } from '../../types/MPFPeak';
-import type { NMRSignal2D } from '../../types/NMRSignal2D';
-export declare function clean(peaks: MPFPeak[], threshold: number): MPFPeak[];
+import type { Peak2D } from 'ml-matrix-peaks-finder';
+import type { NMRSignal2D } from '../../xyz/NMRSignal2D';
+export declare function clean(peaks: Peak2D[], threshold: number): Peak2D[];
 export declare function enhanceSymmetry(signals: NMRSignal2D[]): any[];