nmr-processing 8.6.0 → 8.7.1

package/lib/index.d.ts

@@ -2,6 +2,8 @@ export * from 'gyromagnetic-ratio';
 export * from './constants/impurities';
 export * from './constants/couplingPatterns';
 export * from './peaks/peaksFilterImpurities';
+export * from './peaks/peaksToXY';
+export * from './peaks/peakToXY';
 export * from './prediction/predictProton';
 export * from './prediction/predictCarbon';
 export * from './prediction/predictCOSY';
@@ -22,6 +24,7 @@ export * from './utilities/rangeFromSignal';
 export * from './utilities/getFrequency';
 export * from './xy/xyAutoPeaksPicking';
 export * from './xy/xyAutoRangesPicking';
+export * from './xy/xyPeaksOptimization';
 export * from './xyz/xyzAutoZonesPicking';
 export * from './xyz/xyzJResAnalyzer';
 export * from './databases/getDatabase';

package/lib/index.js

@@ -18,6 +18,8 @@ __exportStar(require("gyromagnetic-ratio"), exports);
 __exportStar(require("./constants/impurities"), exports);
 __exportStar(require("./constants/couplingPatterns"), exports);
 __exportStar(require("./peaks/peaksFilterImpurities"), exports);
+__exportStar(require("./peaks/peaksToXY"), exports);
+__exportStar(require("./peaks/peakToXY"), exports);
 __exportStar(require("./prediction/predictProton"), exports);
 __exportStar(require("./prediction/predictCarbon"), exports);
 __exportStar(require("./prediction/predictCOSY"), exports);
@@ -38,6 +40,7 @@ __exportStar(require("./utilities/rangeFromSignal"), exports);
 __exportStar(require("./utilities/getFrequency"), exports);
 __exportStar(require("./xy/xyAutoPeaksPicking"), exports);
 __exportStar(require("./xy/xyAutoRangesPicking"), exports);
+__exportStar(require("./xy/xyPeaksOptimization"), exports);
 __exportStar(require("./xyz/xyzAutoZonesPicking"), exports);
 __exportStar(require("./xyz/xyzJResAnalyzer"), exports);
 __exportStar(require("./databases/getDatabase"), exports);

package/lib/index.js.map

@@ -1 +1 @@
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+{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;AAAA,qDAAmC;AACnC,yDAAuC;AACvC,+DAA6C;AAE7C,gEAA8C;AAC9C,oDAAkC;AAClC,mDAAiC;AAEjC,6DAA2C;AAC3C,6DAA2C;AAC3C,2DAAyC;AACzC,2DAAyC;AACzC,2DAAyC;AACzC,0DAAwC;AACxC,iEAA+C;AAE/C,gEAA8C;AAC9C,iEAA+C;AAC/C,8DAA4C;AAE5C,uDAAqC;AACrC,sDAAoC;AAEpC,4DAA0C;AAC1C,wDAAsC;AACtC,yDAAuC;AAEvC,wDAAsC;AACtC,8DAA4C;AAC5C,2DAAyC;AAEzC,0DAAwC;AACxC,2DAAyC;AACzC,2DAAyC;AAEzC,4DAA0C;AAC1C,wDAAsC;AAEtC,0DAAwC;AACxC,+DAA6C;AAC7C,+DAA6C;AAE7C,6DAA2C;AAC3C,6DAA2C;AAE3C,4DAA0C"}

package/lib/peaks/peakToXY.d.ts

@@ -0,0 +1,3 @@
+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

@@ -0,0 +1,9 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.peakToXY = void 0;
+const peaksToXY_1 = require("./peaksToXY");
+function peakToXY(peak, options) {
+    return (0, peaksToXY_1.peaksToXY)([peak], options);
+}
+exports.peakToXY = peakToXY;
+//# sourceMappingURL=peakToXY.js.map

package/lib/peaks/peakToXY.js.map

@@ -0,0 +1 @@
+{"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');

package/lib/peaks/peaksToRanges.js.map

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

@@ -0,0 +1,12 @@
+import { OptionsSG1D } from 'spectrum-generator';
+import { NMRPeak1D } from './NMRPeak1D';
+/**
+ * Convert an array of peaks assuming that width/fwhm is in Hz
+ */
+export interface PeaksToXYOptions extends OptionsSG1D {
+    /**
+     * 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

@@ -0,0 +1,18 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.peaksToXY = void 0;
+const spectrum_generator_1 = require("spectrum-generator");
+const convertWidthToPPM_1 = require("./util/convertWidthToPPM");
+function peaksToXY(peaks, options) {
+    const { from, to, nbPoints = 1024, shape, frequency } = options;
+    return (0, spectrum_generator_1.generateSpectrum)((0, convertWidthToPPM_1.convertWidthToPPM)(peaks, frequency), {
+        generator: {
+            from,
+            to,
+            nbPoints,
+            shape,
+        },
+    });
+}
+exports.peaksToXY = peaksToXY;
+//# sourceMappingURL=peaksToXY.js.map

package/lib/peaks/peaksToXY.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"peaksToXY.js","sourceRoot":"","sources":["../../src/peaks/peaksToXY.ts"],"names":[],"mappings":";;;AAAA,2DAAmE;AAGnE,gEAA6D;AAa7D,SAAgB,SAAS,CAAC,KAAkB,EAAE,OAAyB;IACrE,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,QAAQ,GAAG,IAAI,EAAE,KAAK,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IAEhE,OAAO,IAAA,qCAAgB,EAAC,IAAA,qCAAiB,EAAC,KAAK,EAAE,SAAS,CAAC,EAAE;QAC3D,SAAS,EAAE;YACT,IAAI;YACJ,EAAE;YACF,QAAQ;YACR,KAAK;SACN;KACF,CAAC,CAAC;AACL,CAAC;AAXD,8BAWC"}

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

@@ -0,0 +1,13 @@
+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;
+}
+/**
+ * convert width and fwhm to ppm
+ */
+export declare function convertWidth(peaks: NMRPeak1D[], options: ConvertWidthOptions): NMRPeak1D[];

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 } = options;
+    const convert = getConverter(convertTo, frequency);
+    return peaks.map((peak) => {
+        peak.width = convert(peak.width);
+        if (hasShape(peak)) {
+            if (peak.shape.fwhm) {
+                peak.shape.fwhm = convert(peak.shape.fwhm);
+            }
+        }
+        return peak;
+    });
+}
+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 +1,2 @@
+import { NMRPeak1D } from '../NMRPeak1D';
+export declare function convertWidthToHz(peaks: NMRPeak1D[], frequency: number): NMRPeak1D[];

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, frequency) {
+    return (0, convertWidth_1.convertWidth)(peaks, { frequency, 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,iDAA8C;AAE9C,SAAgB,gBAAgB,CAAC,KAAkB,EAAE,SAAiB;IACpE,OAAO,IAAA,2BAAY,EAAC,KAAK,EAAE,EAAE,SAAS,EAAE,SAAS,EAAE,IAAI,EAAE,CAAC,CAAC;AAC7D,CAAC;AAFD,4CAEC"}

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

@@ -0,0 +1,2 @@
+import { NMRPeak1D } from '../NMRPeak1D';
+export declare function convertWidthToPPM(peaks: NMRPeak1D[], frequency: number): NMRPeak1D[];

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, frequency) {
+    return (0, convertWidth_1.convertWidth)(peaks, { frequency, 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 @@
+{"version":3,"file":"joinRanges.js","sourceRoot":"","sources":["../../../src/ranges/utils/joinRanges.ts"],"names":[],"mappings":";;;AAEA,SAAgB,UAAU,CAAC,MAAkB;IAC3C,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,IAAI,GAAG,CAAC,CAAC,IAAI,CAAC,CAAC;IAEvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,MAAM,YAAY,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QAC/B,MAAM,SAAS,GAAG,MAAM,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;QAEhC,IAAI,YAAY,CAAC,EAAE,GAAG,SAAS,CAAC,IAAI,EAAE;YACpC,YAAY,CAAC,EAAE,GAAG,IAAI,CAAC,GAAG,CAAC,SAAS,CAAC,EAAE,EAAE,YAAY,CAAC,EAAE,CAAC,CAAC;YAC1D,IAAI,YAAY,CAAC,OAAO,IAAI,SAAS,CAAC,OAAO,EAAE;gBAC7C,YAAY,CAAC,OAAO,GAAG,YAAY,CAAC,OAAO,CAAC,MAAM,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC;aACvE;YACD,IAAI,YAAY,CAAC,WAAW,KAAK,SAAS,EAAE;gBAC1C,YAAY,CAAC,WAAW,IAAI,SAAS,CAAC,WAAW,IAAI,CAAC,CAAC;aACxD;YACD,MAAM,CAAC,MAAM,CAAC,CAAC,GAAG,CAAC,EAAE,CAAC,CAAC,CAAC;YACxB,CAAC,EAAE,CAAC;SACL;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AArBD,gCAqBC"}

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/signals/utils/jAnalyzer.js.map

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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,
@@ -78,7 +80,7 @@ function getPeakList(data, options) {
             optimization,
         });
     }
-    return peakList;
+    return (0, convertWidthToHz_1.convertWidthToHz)(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 @@
-{"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,UAAsC,EAAE;IAExC,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"}
+{"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/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 = {

package/lib/xyz/xyzJResAnalyzer.js.map

@@ -1 +1 @@
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package/lib-esm/index.js

@@ -2,6 +2,8 @@ export * from 'gyromagnetic-ratio';
 export * from './constants/impurities';
 export * from './constants/couplingPatterns';
 export * from './peaks/peaksFilterImpurities';
+export * from './peaks/peaksToXY';
+export * from './peaks/peakToXY';
 export * from './prediction/predictProton';
 export * from './prediction/predictCarbon';
 export * from './prediction/predictCOSY';
@@ -22,6 +24,7 @@ export * from './utilities/rangeFromSignal';
 export * from './utilities/getFrequency';
 export * from './xy/xyAutoPeaksPicking';
 export * from './xy/xyAutoRangesPicking';
+export * from './xy/xyPeaksOptimization';
 export * from './xyz/xyzAutoZonesPicking';
 export * from './xyz/xyzJResAnalyzer';
 export * from './databases/getDatabase';

package/lib-esm/index.js.map

@@ -1 +1 @@
-{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAE9C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AAEvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AAEzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AAEtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC"}
+{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AAEvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AAEzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AAEtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC"}

package/lib-esm/peaks/peakToXY.js

@@ -0,0 +1,5 @@
+import { peaksToXY } from './peaksToXY';
+export function peakToXY(peak, options) {
+    return peaksToXY([peak], options);
+}
+//# sourceMappingURL=peakToXY.js.map

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

@@ -0,0 +1 @@
+{"version":3,"file":"peakToXY.js","sourceRoot":"","sources":["../../src/peaks/peakToXY.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,SAAS,EAAoB,MAAM,aAAa,CAAC;AAE1D,MAAM,UAAU,QAAQ,CAAC,IAAe,EAAE,OAAyB;IACjE,OAAO,SAAS,CAAC,CAAC,IAAI,CAAC,EAAE,OAAO,CAAC,CAAC;AACpC,CAAC"}

package/lib-esm/peaks/peaksToRanges.js

@@ -1,6 +1,6 @@
 import { xyIntegration } from 'ml-spectra-processing';
-import jAnalyzer from './util/jAnalyzer';
-import { joinRanges } from './util/joinRanges';
+import { joinRanges } from '../ranges/utils/joinRanges';
+import jAnalyzer from '../signals/utils/jAnalyzer';
 function checkSignalAfterCompilePattern(signal) {
     // if (!signal.symRank)
     //   throw new Error('Internal error, symRank was not calculated');

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

@@ -1 +1 @@
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package/lib-esm/peaks/peaksToXY.js

@@ -0,0 +1,14 @@
+import { generateSpectrum } from 'spectrum-generator';
+import { convertWidthToPPM } from './util/convertWidthToPPM';
+export function peaksToXY(peaks, options) {
+    const { from, to, nbPoints = 1024, shape, frequency } = options;
+    return generateSpectrum(convertWidthToPPM(peaks, frequency), {
+        generator: {
+            from,
+            to,
+            nbPoints,
+            shape,
+        },
+    });
+}
+//# sourceMappingURL=peaksToXY.js.map

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

@@ -0,0 +1 @@
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