nmr-processing 8.2.0 → 8.3.0

package/lib/apodization/apodization.d.ts

@@ -0,0 +1,22 @@
+import { DoubleArray } from 'cheminfo-types';
+import { ShapeOptions } from './compose';
+export interface DataReIm {
+    /** Array of re values */
+    re: DoubleArray;
+    /** Array of im values */
+    im: DoubleArray;
+}
+interface ApodizationOptions {
+    /**
+     * number of points at the end of the shape to apply the window function inverted
+     * @default 0
+     */
+    pointsToShift?: number;
+    compose: ShapeOptions;
+}
+export declare function apodization(data: DataReIm, options: ApodizationOptions): {
+    re: DoubleArray;
+    im: DoubleArray;
+    windowData: Float64Array;
+};
+export {};

package/lib/apodization/apodization.js

@@ -0,0 +1,18 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.apodization = void 0;
+const applyWindow_1 = require("./applyWindow");
+const compose_1 = require("./compose");
+function apodization(data, options) {
+    const { compose: composeOptions, pointsToShift } = options;
+    const windowData = (0, compose_1.compose)(composeOptions);
+    const applyWindowOptions = {
+        windowData,
+        pointsToShift,
+    };
+    const re = (0, applyWindow_1.applyWindow)(data.re, applyWindowOptions);
+    const im = (0, applyWindow_1.applyWindow)(data.im, applyWindowOptions);
+    return { re, im, windowData };
+}
+exports.apodization = apodization;
+//# sourceMappingURL=apodization.js.map

package/lib/apodization/apodization.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"apodization.js","sourceRoot":"","sources":["../../src/apodization/apodization.ts"],"names":[],"mappings":";;;AAEA,+CAA4C;AAC5C,uCAAkD;AAiBlD,SAAgB,WAAW,CAAC,IAAc,EAAE,OAA2B;IACrE,MAAM,EAAE,OAAO,EAAE,cAAc,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAC3D,MAAM,UAAU,GAAG,IAAA,iBAAO,EAAC,cAAc,CAAC,CAAC;IAE3C,MAAM,kBAAkB,GAAG;QACzB,UAAU;QACV,aAAa;KACd,CAAC;IAEF,MAAM,EAAE,GAAG,IAAA,yBAAW,EAAC,IAAI,CAAC,EAAE,EAAE,kBAAkB,CAAC,CAAC;IACpD,MAAM,EAAE,GAAG,IAAA,yBAAW,EAAC,IAAI,CAAC,EAAE,EAAE,kBAAkB,CAAC,CAAC;IAEpD,OAAO,EAAE,EAAE,EAAE,EAAE,EAAE,UAAU,EAAE,CAAC;AAChC,CAAC;AAbD,kCAaC"}

package/lib/apodization/applyWindow.d.ts

@@ -0,0 +1,28 @@
+import { DoubleArray } from 'cheminfo-types';
+export interface ApplyWindowOptions {
+    /**
+     * data of a window function it should be scaled to max = 1 to ensure compatibility with new apodizations.
+     */
+    windowData: DoubleArray;
+    /**
+     * Start Location for Applying Apodize Window
+     */
+    start?: number;
+    /**
+     * length of the window function
+     */
+    length?: number;
+    /**
+     * number of points at the end of the shape to apply the window function inverted
+     * @default 0
+     */
+    pointsToShift?: number;
+    /**
+     * output array
+     */
+    output?: DoubleArray;
+}
+/**
+ * pure function that applies a window function to the input data.
+ */
+export declare function applyWindow(data: DoubleArray, options: ApplyWindowOptions): DoubleArray;

package/lib/apodization/applyWindow.js

@@ -0,0 +1,20 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.applyWindow = void 0;
+/**
+ * pure function that applies a window function to the input data.
+ */
+function applyWindow(data, options) {
+    const dataLength = data.length;
+    const { windowData, start = 0, length = dataLength, pointsToShift = 0, output = new Float64Array(data), } = options;
+    const firstEndPoint = Math.min(start + length, dataLength - pointsToShift);
+    for (let i = start, j = 0; i < firstEndPoint; i++) {
+        output[i] *= windowData[j++];
+    }
+    for (let i = dataLength - 1, j = 0; i > dataLength - pointsToShift - 1; i--) {
+        output[i] *= windowData[j++];
+    }
+    return output;
+}
+exports.applyWindow = applyWindow;
+//# sourceMappingURL=applyWindow.js.map

package/lib/apodization/applyWindow.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"applyWindow.js","sourceRoot":"","sources":["../../src/apodization/applyWindow.ts"],"names":[],"mappings":";;;AA0BA;;GAEG;AACH,SAAgB,WAAW,CAAC,IAAiB,EAAE,OAA2B;IACxE,MAAM,UAAU,GAAG,IAAI,CAAC,MAAM,CAAC;IAE/B,MAAM,EACJ,UAAU,EACV,KAAK,GAAG,CAAC,EACT,MAAM,GAAG,UAAU,EACnB,aAAa,GAAG,CAAC,EACjB,MAAM,GAAG,IAAI,YAAY,CAAC,IAAI,CAAC,GAChC,GAAG,OAAO,CAAC;IAEZ,MAAM,aAAa,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,MAAM,EAAE,UAAU,GAAG,aAAa,CAAC,CAAC;IAC3E,KAAK,IAAI,CAAC,GAAG,KAAK,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,aAAa,EAAE,CAAC,EAAE,EAAE;QACjD,MAAM,CAAC,CAAC,CAAC,IAAI,UAAU,CAAC,CAAC,EAAE,CAAC,CAAC;KAC9B;IAED,KAAK,IAAI,CAAC,GAAG,UAAU,GAAG,CAAC,EAAE,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,UAAU,GAAG,aAAa,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3E,MAAM,CAAC,CAAC,CAAC,IAAI,UAAU,CAAC,CAAC,EAAE,CAAC,CAAC;KAC9B;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AArBD,kCAqBC"}

package/lib/apodization/compose.d.ts

@@ -0,0 +1,23 @@
+import type { WindowFunctions } from './shapes/WindowFunctions';
+interface ShapeToAdd {
+    /**
+     * Start Location for Applying Apodize Window
+     */
+    start?: number;
+    /**
+     * parameters of the shape plus the kind of shape to identify
+     */
+    shape: WindowFunctions;
+}
+export interface ShapeOptions {
+    /**
+     * length of the window shape
+     */
+    length: number;
+    /**
+     * parameters of the shape plus the kind of shape to identify
+     */
+    shapes?: ShapeToAdd[];
+}
+export declare function compose(shapeOptions: ShapeOptions): Float64Array;
+export {};

package/lib/apodization/compose.js

@@ -0,0 +1,25 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.compose = void 0;
+const applyWindow_1 = require("./applyWindow");
+const getFunction_1 = require("./getFunction");
+const getData_1 = require("./utils/getData");
+function compose(shapeOptions) {
+    const { length: dataLength, shapes = [] } = shapeOptions;
+    let data = new Float64Array(dataLength).fill(1);
+    shapes.forEach((options) => {
+        const { shape, start = 0 } = options;
+        const { options: shapeOptions } = shape;
+        const length = 'length' in shapeOptions ? shapeOptions.length : dataLength - start;
+        const windowData = (0, getData_1.getData)((0, getFunction_1.getFunction)(shape), length);
+        (0, applyWindow_1.applyWindow)(data, {
+            windowData,
+            length,
+            start,
+            output: data,
+        });
+    });
+    return data;
+}
+exports.compose = compose;
+//# sourceMappingURL=compose.js.map

package/lib/apodization/compose.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"compose.js","sourceRoot":"","sources":["../../src/apodization/compose.ts"],"names":[],"mappings":";;;AAAA,+CAA4C;AAC5C,+CAA4C;AAE5C,6CAA0C;AAyB1C,SAAgB,OAAO,CAAC,YAA0B;IAChD,MAAM,EAAE,MAAM,EAAE,UAAU,EAAE,MAAM,GAAG,EAAE,EAAE,GAAG,YAAY,CAAC;IACzD,IAAI,IAAI,GAAG,IAAI,YAAY,CAAC,UAAU,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;IAChD,MAAM,CAAC,OAAO,CAAC,CAAC,OAAO,EAAE,EAAE;QACzB,MAAM,EAAE,KAAK,EAAE,KAAK,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;QACrC,MAAM,EAAE,OAAO,EAAE,YAAY,EAAE,GAAG,KAAK,CAAC;QACxC,MAAM,MAAM,GACV,QAAQ,IAAI,YAAY,CAAC,CAAC,CAAC,YAAY,CAAC,MAAM,CAAC,CAAC,CAAC,UAAU,GAAG,KAAK,CAAC;QAEtE,MAAM,UAAU,GAAG,IAAA,iBAAO,EAAC,IAAA,yBAAW,EAAC,KAAK,CAAC,EAAE,MAAM,CAAC,CAAC;QACvD,IAAA,yBAAW,EAAC,IAAI,EAAE;YAChB,UAAU;YACV,MAAM;YACN,KAAK;YACL,MAAM,EAAE,IAAI;SACb,CAAC,CAAC;IACL,CAAC,CAAC,CAAC;IACH,OAAO,IAAI,CAAC;AACd,CAAC;AAlBD,0BAkBC"}

package/lib/apodization/getFunction.d.ts

@@ -0,0 +1,2 @@
+import type { WindowFunctions } from './shapes/WindowFunctions';
+export declare function getFunction(shape: WindowFunctions): (i: number) => number;

package/lib/apodization/getFunction.js

@@ -0,0 +1,18 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.getFunction = void 0;
+const exponential_1 = require("./shapes/exponential");
+const lorentzToGauss_1 = require("./shapes/lorentzToGauss");
+function getFunction(shape) {
+    const { kind, options } = shape;
+    switch (kind) {
+        case 'exponential':
+            return (0, exponential_1.exponential)(options);
+        case 'lorentzToGauss':
+            return (0, lorentzToGauss_1.lorentzToGauss)(options);
+        default:
+            throw Error(`Unknown distribution ${kind}`);
+    }
+}
+exports.getFunction = getFunction;
+//# sourceMappingURL=getFunction.js.map

package/lib/apodization/getFunction.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"getFunction.js","sourceRoot":"","sources":["../../src/apodization/getFunction.ts"],"names":[],"mappings":";;;AACA,sDAAmD;AACnD,4DAAyD;AAEzD,SAAgB,WAAW,CAAC,KAAsB;IAChD,MAAM,EAAE,IAAI,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IAChC,QAAQ,IAAI,EAAE;QACZ,KAAK,aAAa;YAChB,OAAO,IAAA,yBAAW,EAAC,OAAO,CAAC,CAAC;QAC9B,KAAK,gBAAgB;YACnB,OAAO,IAAA,+BAAc,EAAC,OAAO,CAAC,CAAC;QACjC;YACE,MAAM,KAAK,CAAC,wBAAwB,IAAc,EAAE,CAAC,CAAC;KACzD;AACH,CAAC;AAVD,kCAUC"}

package/lib/apodization/shapes/WindowFunctions.d.ts

@@ -0,0 +1,12 @@
+import type { ExponentialOptions } from './exponential';
+import type { LorentzToGaussOptions } from './lorentzToGauss';
+interface Exponential {
+    kind: 'exponential';
+    options: ExponentialOptions;
+}
+interface LorentToGauss {
+    kind: 'lorentzToGauss';
+    options: LorentzToGaussOptions;
+}
+export declare type WindowFunctions = Exponential | LorentToGauss;
+export {};

package/lib/apodization/shapes/WindowFunctions.js

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

package/lib/apodization/shapes/WindowFunctions.js.map

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

package/lib/apodization/shapes/exponential.d.ts

@@ -0,0 +1,11 @@
+export interface ExponentialOptions {
+    /**
+     * line broadening value in Hz, a negative value will invert the shape
+     */
+    lb: number;
+    /**
+     * increment value in time or the independent value
+     */
+    dw: number;
+}
+export declare function exponential(options: ExponentialOptions): (i: number) => number;

package/lib/apodization/shapes/exponential.js

@@ -0,0 +1,10 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.exponential = void 0;
+function exponential(options) {
+    const { lb, dw } = options;
+    const coefExp = -lb * Math.PI * dw;
+    return (i) => Math.exp(coefExp * i);
+}
+exports.exponential = exponential;
+//# sourceMappingURL=exponential.js.map

package/lib/apodization/shapes/exponential.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"exponential.js","sourceRoot":"","sources":["../../../src/apodization/shapes/exponential.ts"],"names":[],"mappings":";;;AAWA,SAAgB,WAAW,CAAC,OAA2B;IACrD,MAAM,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,OAAO,CAAC;IAC3B,MAAM,OAAO,GAAG,CAAC,EAAE,GAAG,IAAI,CAAC,EAAE,GAAG,EAAE,CAAC;IACnC,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,IAAI,CAAC,GAAG,CAAC,OAAO,GAAG,CAAC,CAAC,CAAC;AAC9C,CAAC;AAJD,kCAIC"}

package/lib/apodization/shapes/lorentzToGauss.d.ts

@@ -0,0 +1,26 @@
+export interface LorentzToGaussOptions {
+    /**
+     * size of the shape function
+     */
+    length: number;
+    /**
+     * increment value in time or the independent value
+     */
+    dw: number;
+    /**
+     * Gaussian Broaden Width, Hz
+     * @default 0
+     */
+    gaussianHz?: number;
+    /**
+     * Inverse Exponential Width, Hz
+     * @default 0
+     */
+    exponentialHz?: number;
+    /**
+     * Location of Gauss Maximum, this value should be between 0 to 1
+     * @default 0
+     */
+    center?: number;
+}
+export declare function lorentzToGauss(options: LorentzToGaussOptions): (i: number) => number;

package/lib/apodization/shapes/lorentzToGauss.js

@@ -0,0 +1,15 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.lorentzToGauss = void 0;
+function lorentzToGauss(options) {
+    const { dw, length, gaussianHz = 0, exponentialHz = 0, center = 0 } = options;
+    if (center > 1 || center < 0) {
+        throw new Error('The center of gaussian shape should be inside of the window function: 0 - 1');
+    }
+    const C5 = Math.pow(0.6 * Math.PI * gaussianHz * dw, 2);
+    const C2 = center * (length - 1);
+    const C6 = Math.PI * dw * exponentialHz;
+    return (i) => Math.exp(i * C6 - Math.pow(C2 - i, 2) * C5);
+}
+exports.lorentzToGauss = lorentzToGauss;
+//# sourceMappingURL=lorentzToGauss.js.map

package/lib/apodization/shapes/lorentzToGauss.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"lorentzToGauss.js","sourceRoot":"","sources":["../../../src/apodization/shapes/lorentzToGauss.ts"],"names":[],"mappings":";;;AA0BA,SAAgB,cAAc,CAAC,OAA8B;IAC3D,MAAM,EAAE,EAAE,EAAE,MAAM,EAAE,UAAU,GAAG,CAAC,EAAE,aAAa,GAAG,CAAC,EAAE,MAAM,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IAE9E,IAAI,MAAM,GAAG,CAAC,IAAI,MAAM,GAAG,CAAC,EAAE;QAC5B,MAAM,IAAI,KAAK,CACb,6EAA6E,CAC9E,CAAC;KACH;IAED,MAAM,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,GAAG,IAAI,CAAC,EAAE,GAAG,UAAU,GAAG,EAAE,EAAE,CAAC,CAAC,CAAC;IACxD,MAAM,EAAE,GAAG,MAAM,GAAG,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IACjC,MAAM,EAAE,GAAG,IAAI,CAAC,EAAE,GAAG,EAAE,GAAG,aAAa,CAAC;IAExC,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC,GAAG,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,EAAE,GAAG,CAAC,EAAE,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC;AACpE,CAAC;AAdD,wCAcC"}

package/lib/apodization/utils/getData.d.ts

@@ -0,0 +1,4 @@
+/**
+ * generate and scale the data of a window function
+ */
+export declare function getData(func: (i: number) => number, length: number): Float64Array;

package/lib/apodization/utils/getData.js

@@ -0,0 +1,21 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.getData = void 0;
+/**
+ * generate and scale the data of a window function
+ */
+function getData(func, length) {
+    const data = new Float64Array(length);
+    let max = Number.MIN_SAFE_INTEGER;
+    for (let i = 0; i < length; i++) {
+        const value = func(i);
+        data[i] = value;
+        if (value > max)
+            max = value;
+    }
+    for (let i = 0; i < length; i++)
+        data[i] /= max;
+    return data;
+}
+exports.getData = getData;
+//# sourceMappingURL=getData.js.map

package/lib/apodization/utils/getData.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"getData.js","sourceRoot":"","sources":["../../../src/apodization/utils/getData.ts"],"names":[],"mappings":";;;AAAA;;GAEG;AACH,SAAgB,OAAO,CAAC,IAA2B,EAAE,MAAc;IACjE,MAAM,IAAI,GAAG,IAAI,YAAY,CAAC,MAAM,CAAC,CAAC;IACtC,IAAI,GAAG,GAAG,MAAM,CAAC,gBAAgB,CAAC;IAClC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE,EAAE;QAC/B,MAAM,KAAK,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC;QACtB,IAAI,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC;QAChB,IAAI,KAAK,GAAG,GAAG;YAAE,GAAG,GAAG,KAAK,CAAC;KAC9B;IAED,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,EAAE,CAAC,EAAE;QAAE,IAAI,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC;IAChD,OAAO,IAAI,CAAC;AACd,CAAC;AAXD,0BAWC"}

package/lib/assignment/utils/buildAssignments.d.ts

@@ -1,4 +1,4 @@
-import treeSet from 'ml-tree-set';
+import TreeSet from 'ml-tree-set';
 import { Targets, NMRSignal1DWithAtomsAndDiaIDs } from '../get1HAssignments';
 export interface RestrictionByCS1D {
     chemicalShiftRestriction: boolean;
@@ -24,7 +24,7 @@ export interface Predictions1Dassignments {
     [key: string]: Signals1DAssignment;
 }
 export interface StoreAssignments {
-    solutions: treeSet;
+    solutions: TreeSet;
     nSolutions: number;
 }
 export declare function buildAssignments(props: BuildAssignmentsProps): Promise<{

package/lib/assignment/utils/exploreTreeRec.js

@@ -55,7 +55,7 @@ function addSolution(store, props) {
     store.nSolutions++;
     let solution = {
         assignment: JSON.parse(JSON.stringify(partial)),
-        score: score,
+        score,
     };
     if (store.nSolutions >= maxSolutions) {
         if (solution.score > store.solutions.last().score) {

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

@@ -1 +1 @@
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package/lib/databases/DatabaseNMREntry.d.ts

@@ -1,5 +1,7 @@
+import { OCLMolecule } from 'cheminfo-types';
 import { NMRRange } from '../xy/NMRRange';
 export interface DatabaseNMREntry {
+    ocl?: OCLMolecule;
     smiles?: string;
     solvent: string;
     nucleus: string;

package/lib/index.d.ts

@@ -29,6 +29,8 @@ export * from './databases/carbonImpurities';
 export * from './databases/protonImpurities';
 export * from './peaks/solventSuppression';
 export * from './ranges/markSolventSignal';
+export * from './apodization/apodization';
+export * from './apodization/compose';
 export type { NMRSignal1D } from './signals/NMRSignal1D';
 export type { NMRSignal2D, Signal2DProjection } from './xyz/NMRSignal2D';
 export type { NMRRange } from './xy/NMRRange';

package/lib/index.js

@@ -45,4 +45,6 @@ __exportStar(require("./databases/carbonImpurities"), exports);
 __exportStar(require("./databases/protonImpurities"), exports);
 __exportStar(require("./peaks/solventSuppression"), exports);
 __exportStar(require("./ranges/markSolventSignal"), exports);
+__exportStar(require("./apodization/apodization"), exports);
+__exportStar(require("./apodization/compose"), exports);
 //# sourceMappingURL=index.js.map

package/lib/index.js.map

@@ -1 +1 @@
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package/lib/peaks/peaksToRanges.js

@@ -82,7 +82,7 @@ function peaksToRanges(data, peakList, options = {}) {
                 let peaksO = [];
                 for (let j = signal.maskPattern.length - 1; j >= 0; j--) {
                     sum += computeArea(signal.peaks[j]);
-                    if (signal.maskPattern[j] === false) {
+                    if (!signal.maskPattern[j]) {
                         let peakR = signal.peaks.splice(j, 1)[0];
                         peaksO.push({
                             x: peakR.x,

package/lib/peaks/peaksToRanges.js.map

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

@@ -1,3 +1,6 @@
 import { NMRSignal1D } from '../signals/NMRSignal1D';
 import { NMRPeak1D } from './NMRPeak1D';
-export declare function solventSuppression<T extends NMRPeak1D>(peakList: T[], solvent: NMRSignal1D[], options?: any): T[];
+export declare function solventSuppression<T extends NMRPeak1D>(peakList: T[], solvent: NMRSignal1D[], options?: {
+    markSolventPeaks?: boolean;
+    solventZoneExtension?: number;
+}): T[];

package/lib/peaks/solventSuppression.js

@@ -20,9 +20,7 @@ function solventSuppression(peakList, solvent, options = {}) {
         solventXYPeaks.sort((a, b) => a.x - b.x);
         let upIndex = (0, ml_spectra_processing_1.xFindClosestIndex)(xValues, solventXYPeaks[solventXYPeaks.length - 1].x + solventZoneExtension);
         let lowIndex = (0, ml_spectra_processing_1.xFindClosestIndex)(xValues, solventXYPeaks[0].x - solventZoneExtension);
-        if (upIndex === lowIndex)
-            continue;
-        const nearPeaks = peaks.slice(lowIndex, upIndex + 1);
+        const nearPeaks = peaks.filter((peak, index) => index >= lowIndex && index <= upIndex);
         const amplitudeResiduals = [];
         const deltaResiduals = [];
         const positionResiduals = [];
@@ -48,9 +46,14 @@ function solventSuppression(peakList, solvent, options = {}) {
             deltaResiduals.push(deltaResidual);
             positionResiduals.push(positionResidual);
         }
-        const maxAmplitude = (0, ml_spectra_processing_1.xMaxValue)(amplitudeResiduals);
-        const maxDelta = (0, ml_spectra_processing_1.xMaxValue)(deltaResiduals);
-        const maxPosition = (0, ml_spectra_processing_1.xMaxValue)(positionResiduals);
+        const [maxAmplitude, maxDelta, maxPosition] = [
+            amplitudeResiduals,
+            deltaResiduals,
+            positionResiduals,
+        ].map((data) => {
+            const max = (0, ml_spectra_processing_1.xMaxValue)(data);
+            return max === 0 ? 1 : max;
+        });
         let minIndex = -1;
         let minScore = Number.MAX_SAFE_INTEGER;
         let score = [];
@@ -66,7 +69,7 @@ function solventSuppression(peakList, solvent, options = {}) {
                 minScore = value;
             }
         }
-        if (minScore < 0) {
+        if (minScore < 0 || minIndex < 0) {
             new Error('There is not a correct match with the pattern');
             return peaks;
         }

package/lib/peaks/solventSuppression.js.map

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package/lib/peaks/util/jAnalyzer.js

@@ -55,10 +55,8 @@ exports.default = {
                 if (peaks.length === 1 && n === 0) {
                     validPattern = true;
                 }
-                else {
-                    if (peaks.length <= 1) {
-                        continue;
-                    }
+                else if (peaks.length <= 1) {
+                    continue;
                 }
                 // 1.3 Establish a range for the Heights Hi [peaks.intensity*0.85,peaks.intensity*1.15];
                 let ranges = getRanges(peaks);
@@ -323,7 +321,7 @@ function getRanges(peaks) {
         }
         currentIndex[i] = 0;
     }
-    return { values: ranges, currentIndex: currentIndex, active: 0 };
+    return { values: ranges, currentIndex, active: 0 };
 }
 /**
  * Performs a symmetrization of the signal by using different aproximations to the center.
@@ -440,22 +438,22 @@ function symmetrize(signalInput, maxError, iteration, key) {
                 if (Math.abs(diffL - diffR) < maxError) {
                     avg = Math.min(peaks[left].intensity, peaks[right].intensity);
                     avgWidth = Math.min(peaks[left].width, peaks[right].width);
-                    peaks[left].intensity = peaks[right].intensity = avg;
-                    peaks[left].width = peaks[right].width = avgWidth;
+                    peaks[left].intensity = avg;
+                    peaks[right].intensity = avg;
+                    peaks[left].width = avgWidth;
+                    peaks[right].width = avgWidth;
                     middle = [
                         middle[0] + (peaks[right].x + peaks[left].x) / 2,
                         middle[1] + 1,
                     ];
                 }
+                else if (Math.max(diffL, diffR) === diffR) {
+                    mask[right] = false;
+                    left--;
+                }
                 else {
-                    if (Math.max(diffL, diffR) === diffR) {
-                        mask[right] = false;
-                        left--;
-                    }
-                    else {
-                        mask[left] = false;
-                        right++;
-                    }
+                    mask[left] = false;
+                    right++;
                 }
             }
         }
@@ -499,10 +497,8 @@ function symmetrize(signalInput, maxError, iteration, key) {
         }
         symFactor /= weight;
     }
-    else {
-        if (peaks.length === 1) {
-            symFactor = 1;
-        }
+    else if (peaks.length === 1) {
+        symFactor = 1;
     }
     let newSumHeights = 0;
     for (const peak of peaks) {
@@ -513,15 +509,13 @@ function symmetrize(signalInput, maxError, iteration, key) {
     if (symFactor > 0.8 && symFactor < 0.97 && iteration < 2) {
         return symmetrize(newSignal, maxErrorIter2, 2, key);
     }
-    else {
+    else if (peaks.length > 1) {
         // Center the given pattern at cs and symmetrize x
-        if (peaks.length > 1) {
-            let dxi;
-            for (let i = Math.ceil(peaks.length / 2) - 1; i >= 0; i--) {
-                dxi = (peaks[i].x - peaks[peaks.length - 1 - i].x) / 2.0;
-                peaks[i].x = cs + dxi;
-                peaks[peaks.length - 1 - i].x = cs - dxi;
-            }
+        let dxi;
+        for (let i = Math.ceil(peaks.length / 2) - 1; i >= 0; i--) {
+            dxi = (peaks[i].x - peaks[peaks.length - 1 - i].x) / 2.0;
+            peaks[i].x = cs + dxi;
+            peaks[peaks.length - 1 - i].x = cs - dxi;
         }
     }
     newSignal.symRank = symFactor;
@@ -564,7 +558,7 @@ function normalize(signal, n) {
     let index = signal.mask2.length - 1;
     for (let i = peaks.length - 1; i >= 0; i--) {
         peaks[i].intensity *= norm;
-        while (index >= 0 && signal.mask2[index] === false) {
+        while (index >= 0 && !signal.mask2[index]) {
             index--;
         }
         if (peaks[i].intensity < 0.75) {
@@ -595,7 +589,7 @@ function chemicalShift(peaks, mask = []) {
     let area;
     if (mask.length > 0) {
         for (let i = 0; i < peaks.length; i++) {
-            if (mask[i] === true) {
+            if (mask[i]) {
                 area = getArea(peaks[i]);
                 sum += area;
                 cs += area * peaks[i].x;