nmr-processing 3.3.0 → 3.3.4

package/lib/signals/simulation/signalsToSpinSystem.js

@@ -10,11 +10,11 @@ function checkForMandatory(signals) {
     for (const signal of signals) {
         if (!signal.js)
             throw new Error('there is not js');
-        if (!signal.atomIDs)
-            throw new Error('there is not atomIDs');
+        if (!signal.atoms)
+            throw new Error('there is not atoms');
         for (const jcoupling of signal.js) {
-            if (!jcoupling.atomIDs)
-                throw new Error('there is not atomIDs');
+            if (!jcoupling.atoms)
+                throw new Error('there is not atoms');
         }
     }
 }
@@ -29,16 +29,16 @@ function signalsToSpinSystem(signals) {
     for (let i = 0; i < nSpins; i++) {
         multiplicity[i] = 2;
         chemicalShifts[i] = signals[i].delta;
-        const index = signals[i].atomIDs[0];
+        const index = signals[i].atoms[0];
         ids[index] = i;
     }
     //create the coupling matrix
     for (let i = 0; i < nSpins; i++) {
-        let { atomIDs: signalAssignment, js: jCoupling } = signals[i];
+        let { atoms: signalAssignment, js: jCoupling } = signals[i];
         const fromIndex = signalAssignment[0];
         for (const jcoupling of jCoupling) {
-            let { coupling, atomIDs } = jcoupling;
-            const toIndex = atomIDs[0];
+            let { coupling, atoms } = jcoupling;
+            const toIndex = atoms[0];
             couplingConstants.set(ids[fromIndex], ids[toIndex], coupling);
             couplingConstants.set(ids[toIndex], ids[fromIndex], coupling);
         }

package/lib/signals/simulation/signalsToSpinSystem.js.map

@@ -1 +1 @@
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package/lib/signals/simulation/simulate1D.d.ts

@@ -1,5 +1,5 @@
-import type { Shape1DOption } from 'spectrum-generator';
-import { SpinSystem } from '../../types/spinSystem';
+import type { Shape1DOptions } from 'spectrum-generator';
+import type { SpinSystem } from '../../types/spinSystem';
 interface Simulate1DOptions {
     /**
      * The linewidth of the output spectrum, expresed in Hz.
@@ -35,7 +35,7 @@ interface Simulate1DOptions {
      * Shape options
      * @default {kind:'gaussian'}
      */
-    shape?: Shape1DOption;
+    shape?: Shape1DOptions;
 }
 /**
  * This function simulates a one dimensional nmr spectrum. This function returns an array containing the relative intensities of the spectrum in the specified simulation window (from-to).

package/lib/types/MPFPeak.d.ts

@@ -0,0 +1,9 @@
+export interface MPFPeak {
+    x: number;
+    y: number;
+    z: number;
+    maxX: number;
+    minX: number;
+    maxY: number;
+    minY: number;
+}

package/lib/types/MPFPeak.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=MPFPeak.js.map

package/lib/types/MPFPeak.js.map

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

package/lib/types/MakeMandatory.d.ts

@@ -0,0 +1,3 @@
+export declare type MakeMandatory<T, K extends keyof T> = T & {
+    [P in K]-?: T[P];
+};

package/lib/types/MakeMandatory.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=MakeMandatory.js.map

package/lib/types/MakeMandatory.js.map

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

package/lib/types/NMRPeak1D.d.ts

@@ -0,0 +1,11 @@
+export interface NMRPeak1D {
+    kind?: string;
+    x: number;
+    y: number;
+    shape: {
+        width: number;
+        noiseLevel?: number;
+        soft?: boolean;
+        kind?: string;
+    };
+}

package/lib/types/NMRPeak1D.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=NMRPeak1D.js.map

package/lib/types/NMRPeak1D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"NMRPeak1D.js","sourceRoot":"","sources":["../../src/types/NMRPeak1D.ts"],"names":[],"mappings":""}

package/lib/types/NMRRange.d.ts

@@ -0,0 +1,11 @@
+import type { NMRSignal1D } from './NMRSignal1D';
+export interface NMRRange {
+    from: number;
+    to: number;
+    diaIDs?: string[];
+    kind?: string;
+    pubIntegral?: number;
+    integration?: number;
+    multiplicity?: string;
+    signals?: NMRSignal1D[];
+}

package/lib/types/NMRRange.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=NMRRange.js.map

package/lib/types/NMRRange.js.map

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

package/lib/types/NMRSignal1D.d.ts

@@ -0,0 +1,21 @@
+import type { NMRPeak1D } from './NMRPeak1D';
+import type { Jcoupling } from './jcoupling';
+export interface NMRSignal1D {
+    delta: number;
+    js?: Jcoupling[];
+    atoms?: number[];
+    assignment?: string;
+    kind?: string;
+    multiplicity?: string;
+    diaIDs?: string[];
+    nbAtoms?: number;
+    integration?: number;
+    peaks?: NMRPeak1D[];
+    statistic?: {
+        mean: number;
+        sd: number;
+        min: number;
+        max: number;
+        nb: number;
+    };
+}

package/lib/types/NMRSignal1D.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=NMRSignal1D.js.map

package/lib/types/NMRSignal1D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"NMRSignal1D.js","sourceRoot":"","sources":["../../src/types/NMRSignal1D.ts"],"names":[],"mappings":""}

package/lib/types/NMRSignal2D.d.ts

@@ -0,0 +1,19 @@
+import type { MPFPeak } from './MPFPeak';
+export interface Signal2DAxisData {
+    nucleus?: string;
+    delta: number;
+    resolution?: number;
+    atoms?: number[];
+    diaIDs?: string[];
+    fromTo?: {
+        from: number;
+        to: number;
+    };
+}
+export interface NMRSignal2D {
+    x: Signal2DAxisData;
+    y: Signal2DAxisData;
+    peaks?: MPFPeak[];
+    kind?: string;
+    _highlight?: (number | string)[];
+}

package/lib/types/NMRSignal2D.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=NMRSignal2D.js.map

package/lib/types/NMRSignal2D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"NMRSignal2D.js","sourceRoot":"","sources":["../../src/types/NMRSignal2D.ts"],"names":[],"mappings":""}

package/lib/types/NMRZone.d.ts

@@ -0,0 +1,11 @@
+import type { NMRSignal2D } from "./NMRSignal2D";
+interface fromTo {
+    from: number;
+    to: number;
+}
+export interface NMRZone {
+    x: fromTo;
+    y: fromTo;
+    signals: NMRSignal2D;
+}
+export {};

package/lib/types/NMRZone.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=NMRZone.js.map

package/lib/types/NMRZone.js.map

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

package/lib/types/XYNumberArray.d.ts

@@ -0,0 +1,4 @@
+export interface XYNumberArray {
+    x: Array<number> | Float64Array;
+    y: Array<number> | Float64Array;
+}

package/lib/types/XYNumberArray.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=XYNumberArray.js.map

package/lib/types/XYNumberArray.js.map

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

package/lib/types/dataStructure.d.ts

@@ -0,0 +1,4 @@
+export interface DataBaseLevelStructure {
+    [key: string]: number[] | undefined;
+}
+export declare type DataBaseStructure = DataBaseLevelStructure[];

package/lib/types/dataStructure.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=dataStructure.js.map

package/lib/types/dataStructure.js.map

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

package/lib/types/jcoupling.d.ts

@@ -0,0 +1,8 @@
+export interface Jcoupling {
+    coupling: number;
+    atoms?: number[];
+    assignment?: string | string[];
+    diaIDs?: string[];
+    multiplicity?: string;
+    distance?: number;
+}

package/lib/types/jcoupling.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=jcoupling.js.map

package/lib/types/jcoupling.js.map

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

package/lib/types/nmrAssigment.d.ts

@@ -0,0 +1,28 @@
+import { Molecule } from 'openchemlib';
+import type { NMRRange } from './NMRRange';
+import type { NMRZone } from './NMRZone';
+export interface NMRAssignmentType {
+    /**
+     * It has the number of each atoms in the chemical structure. e.g. { C: 6, H: 6 }
+     */
+    atoms: {
+        [key: string]: number;
+    };
+    /**
+     * Contains the ranges for each nucleus or kind of experiment e.g. { H: [], C: [], apt: [], dept135: []}
+     * the ranges represented with atom label only contain the range from a single pulse experiment or equivalent.
+     */
+    ranges: {
+        [key: string]: NMRRange[];
+    };
+    /**
+     * Contains the zones for each kind of experiment e.g. { H: [], C: [], apt: [], dept135: []};
+     */
+    zones: {
+        [key: string]: NMRZone[];
+    };
+    /**
+     * Instance of Molecule
+     */
+    molecule: Molecule;
+}

package/lib/types/nmrAssigment.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=nmrAssigment.js.map

package/lib/types/nmrAssigment.js.map

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

package/lib/types/prediction1D.d.ts

@@ -0,0 +1,12 @@
+import type { Molecule } from 'openchemlib';
+import type { NMRRange } from "./NMRRange";
+import type { NMRSignal1D } from "./NMRSignal1D";
+export interface Prediction1D {
+    molfile: string;
+    diaIDs: string[];
+    nucleus: string;
+    joinedSignals: NMRSignal1D[];
+    signals: NMRSignal1D[];
+    ranges: NMRRange[];
+    molecule: Molecule;
+}

package/lib/types/prediction1D.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=prediction1D.js.map

package/lib/types/prediction1D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"prediction1D.js","sourceRoot":"","sources":["../../src/types/prediction1D.ts"],"names":[],"mappings":""}

package/lib/types/prediction2D.js

@@ -0,0 +1,2 @@
+"use strict";
+//# sourceMappingURL=prediction2D.js.map

package/lib/types/prediction2D.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"prediction2D.js","sourceRoot":"","sources":["../../src/types/prediction2D.ts"],"names":[],"mappings":""}

package/lib/types/spinSystem.d.ts

@@ -0,0 +1,8 @@
+import type { Matrix } from 'ml-matrix';
+export interface SpinSystem {
+    clusters: number[][];
+    couplingConstants: Matrix;
+    chemicalShifts: number[];
+    multiplicity: number[];
+    connectivity: Matrix;
+}

package/lib/types/spinSystem.js

@@ -0,0 +1,3 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+//# sourceMappingURL=spinSystem.js.map

package/lib/types/spinSystem.js.map

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

package/lib/xy/xyAutoRangesPicking.d.ts

@@ -10,5 +10,5 @@ interface OptionsXYAutoRangesPicking {
 /**
  * Detect peaks, optimize parameters and compile multiplicity if required.
  */
-export declare function xyAutoRangesPicking(data: XYNumberArray, options?: OptionsXYAutoRangesPicking): import("../types/NMRRange").NMRRange[];
+export declare function xyAutoRangesPicking(data: XYNumberArray, options?: OptionsXYAutoRangesPicking): import("..").NMRRange[];
 export {};

package/lib-esm/peaks/peaksToRanges.js.map

@@ -1 +1 @@
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package/lib-esm/prediction/predictCarbon.js

@@ -15,8 +15,8 @@ async function loadDB(url = 'https://www.lactame.com/lib/nmr-processing-data/202
     return database;
 }
 function checkFromPrediction(signal) {
-    if (!signal.atomIDs)
-        throw new Error('There is not atomIDs');
+    if (!signal.atoms)
+        throw new Error('There is not atoms');
     if (!signal.diaIDs)
         throw new Error('There is not diaIDs');
     if (!signal.nbAtoms)
@@ -61,10 +61,10 @@ export async function predictCarbon(molecule, options = {}) {
 function formatSignals(predictions) {
     let signals = [];
     for (const prediction of predictions) {
-        const { atomIDs, nbAtoms, delta, diaIDs, statistic } = prediction;
+        const { atoms, nbAtoms, delta, diaIDs, statistic } = prediction;
         const signal = {
             delta: delta || NaN,
-            atomIDs,
+            atoms,
             diaIDs: diaIDs,
             multiplicity: 's',
             nbAtoms,
@@ -85,7 +85,7 @@ function joinSignalByDiaID(signals) {
         }
         else {
             joinedSignals[diaID].nbAtoms += signal.nbAtoms;
-            joinedSignals[diaID].atomIDs.push(...signal.atomIDs);
+            joinedSignals[diaID].atoms.push(...signal.atoms);
         }
     }
     return Object.values(joinedSignals);

package/lib-esm/prediction/predictCarbon.js.map

@@ -1 +1 @@
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package/lib-esm/prediction/predictProton.js

@@ -53,7 +53,7 @@ function protonParser(result, molecule, diaIDs) {
         let couplings = fields.slice(4);
         let atom = Number(fields[0]) - 1;
         let signal = {
-            atomIDs: [atom],
+            atoms: [atom],
             diaIDs: [diaIDs[atom]],
             nbAtoms: 1,
             delta: Number(fields[2]),
@@ -66,7 +66,7 @@ function protonParser(result, molecule, diaIDs) {
             let linked = Number(couplings[i]) - 1;
             signal.js.push({
                 coupling: Number(couplings[i + 2]),
-                atomIDs: [linked],
+                atoms: [linked],
                 diaIDs: [diaIDs[linked]],
                 multiplicity: 'd',
                 distance: distanceMatrix[atom][linked],

package/lib-esm/prediction/predictProton.js.map

@@ -1 +1 @@
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+{"version":3,"file":"predictProton.js","sourceRoot":"","sources":["../../src/prediction/predictProton.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,MAAM,aAAa,CAAC;AAChC,OAAO,QAAQ,MAAM,WAAW,CAAC;AAEjC,OAAO,EACL,iCAAiC,EACjC,qBAAqB,EACrB,wBAAwB,GACzB,MAAM,mBAAmB,CAAC;AAE3B,OAAO,EAAE,WAAW,EAAE,MAAM,wBAAwB,CAAC;AACrD,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAkB7D,MAAM,CAAC,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IAC1B,QAAQ,GAAG,QAAQ,CAAC,cAAc,EAAE,CAAC;IACrC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,MAAM,CAAC;IACX,IAAI,KAAK,EAAE;QACT,MAAM,GAAG,KAAK,CAAC,OAAO,CAAC,CAAC;KACzB;IACD,IAAI,MAAM,KAAK,SAAS,EAAE;QACxB,MAAM,QAAQ,GAAG,IAAI,QAAQ,EAAE,CAAC;QAChC,QAAQ,CAAC,MAAM,CAAC,SAAS,EAAE,OAAO,CAAC,CAAC;QACpC,MAAM,QAAQ,GAAG,MAAM,KAAK,CAAC,yCAAyC,EAAE;YACtE,MAAM,EAAE,MAAM;YACd,kBAAkB;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;QACH,MAAM,GAAG,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;QAC/B,IAAI,KAAK,EAAE;YACT,KAAK,CAAC,OAAO,EAAE,MAAM,CAAC,CAAC;SACxB;KACF;IAED,MAAM,MAAM,GAAG,wBAAwB,CAAC,QAAQ,CAAC,CAAC;IAClD,MAAM,OAAO,GAAG,YAAY,CAAC,MAAM,EAAE,QAAQ,EAAE,MAAM,CAAC,CAAC;IACvD,MAAM,aAAa,GAAG,WAAW,CAAC,OAAO,CAAC,CAAC;IAC3C,OAAO;QACL,OAAO;QACP,MAAM;QACN,OAAO,EAAE,IAAI;QACb,aAAa;QACb,OAAO;QACP,MAAM,EAAE,eAAe,CAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAED,SAAS,YAAY,CACnB,MAAc,EACd,QAAkB,EAClB,MAAgB;IAEhB,IAAI,QAAQ,CAAC,WAAW,EAAE,KAAK,CAAC;QAAE,OAAO,EAAE,CAAC;IAC5C,IAAI,MAAM,CAAC,QAAQ,CAAC,KAAK,CAAC,EAAE;QAC1B,MAAM,KAAK,CAAC,wBAAwB,MAAM,EAAE,CAAC,CAAC;KAC/C;IACD,IAAI,cAAc,GAAG,qBAAqB,CAAC,QAAQ,EAAE,EAAE,UAAU,EAAE,IAAI,EAAE,CAAC,CAAC;IAC3E,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,IAAI,CAAC,CAAC;IACtD,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;QACtB,IAAI,MAAM,GAAa,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;QACxC,IAAI,SAAS,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAChC,IAAI,IAAI,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;QACjC,IAAI,MAAM,GAAgB;YACxB,KAAK,EAAE,CAAC,IAAI,CAAC;YACb,MAAM,EAAE,CAAC,MAAM,CAAC,IAAI,CAAC,CAAC;YACtB,OAAO,EAAE,CAAC;YACV,KAAK,EAAE,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;YACxB,EAAE,EAAE,EAAE;SACP,CAAC;QAEF,IAAI,CAAC,MAAM,CAAC,EAAE,EAAE;YACd,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;SACvD;QACD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,IAAI,CAAC,EAAE;YAC5C,IAAI,MAAM,GAAG,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YACtC,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC;gBACb,QAAQ,EAAE,MAAM,CAAC,SAAS,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;gBAClC,KAAK,EAAE,CAAC,MAAM,CAAC;gBACf,MAAM,EAAE,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC;gBACxB,YAAY,EAAE,GAAG;gBACjB,QAAQ,EAAE,cAAc,CAAC,IAAI,CAAC,CAAC,MAAM,CAAC;aACvC,CAAC,CAAC;YACH,MAAM,CAAC,EAAE,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC;SACnD;QACD,OAAO,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;KACtB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}

package/lib-esm/prediction/utils/predict2D.js

@@ -74,7 +74,7 @@ export async function predict2D(molecule, options = {}) {
                 peak[axis] = signalsByDiaID[axis][diaID].delta;
                 signal[axis].delta = signalsByDiaID[axis][diaID].delta;
                 signal[axis].diaIDs = [diaID];
-                signal[axis].atoms = signalsByDiaID[axis][diaID].atomIDs;
+                signal[axis].atoms = signalsByDiaID[axis][diaID].atoms;
             }
             signal.peaks = [peak];
             group[key] = signal;
@@ -98,11 +98,11 @@ export async function predict2D(molecule, options = {}) {
 function splitSignals(joinedSignals) {
     let signals = [];
     for (const signal of joinedSignals) {
-        for (const xAtom of signal.x.atomIDs || []) {
-            for (const yAtom of signal.y.atomIDs || []) {
+        for (const xAtom of signal.x.atoms || []) {
+            for (const yAtom of signal.y.atoms || []) {
                 let newSignal = JSON.parse(JSON.stringify(signal));
-                newSignal.x.atomIDs = [xAtom];
-                newSignal.y.atomIDs = [yAtom];
+                newSignal.x.atoms = [xAtom];
+                newSignal.y.atoms = [yAtom];
                 signals.push(newSignal);
             }
         }
@@ -125,7 +125,7 @@ function addSelftCorrelation(group, options) {
             peak[axis] = signalsByDiaID[axis][diaID].delta;
             signal[axis].delta = signalsByDiaID[axis][diaID].delta;
             signal[axis].diaIDs = [diaID];
-            signal[axis].atoms = signalsByDiaID[axis][diaID].atomIDs;
+            signal[axis].atoms = signalsByDiaID[axis][diaID].atoms;
         }
         signal.peaks = [peak];
         group[`${atom.oclID}-${atom.oclID}`] = signal;

package/lib-esm/prediction/utils/predict2D.js.map

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package/lib-esm/prediction/utils/queryByHOSE.js

@@ -14,7 +14,7 @@ export function queryByHose(diaIDs, db, options) {
             let atom = {
                 diaIDs: [element.oclID],
                 delta: res ? res[0] : null,
-                atomIDs: [atomNumber],
+                atoms: [atomNumber],
                 nbAtoms: 1,
                 level: level,
                 statistic: res && res.length > 1

package/lib-esm/prediction/utils/queryByHOSE.js.map

@@ -1 +1 @@
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