nmr-processing 9.0.1 → 9.0.2

package/lib/peaks/peaksToXY.d.ts

@@ -4,6 +4,16 @@ 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
      */

package/lib/peaks/peaksToXY.js

@@ -4,15 +4,31 @@ 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), {
+    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 @@
-{"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"}
+{"version":3,"file":"peaksToXY.js","sourceRoot":"","sources":["../../src/peaks/peaksToXY.ts"],"names":[],"mappings":";;;AAAA,2DAAmE;AAGnE,gEAA6D;AAuB7D,SAAgB,SAAS,CAAC,KAAkB,EAAE,OAAyB;IACrE,MAAM,EAAE,SAAS,EAAE,QAAQ,GAAG,IAAI,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IACtD,MAAM,QAAQ,GAAG,IAAA,qCAAiB,EAAC,KAAK,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;IAEzD,OAAO,IAAA,qCAAgB,EAAC,QAAQ,EAAE;QAChC,SAAS,EAAE;YACT,GAAG,SAAS,CAAC,QAAQ,EAAE,OAAO,CAAC;YAC/B,QAAQ;YACR,KAAK;SACN;KACF,CAAC,CAAC;AACL,CAAC;AAXD,8BAWC;AAED,SAAS,SAAS,CAAC,QAAqB,EAAE,OAAyB;IACjE,IAAI,IAAI,IAAI,OAAO,IAAI,MAAM,IAAI,OAAO,EAAE;QACxC,OAAO;YACL,IAAI,EAAE,OAAO,CAAC,IAAI;YAClB,EAAE,EAAE,OAAO,CAAC,EAAE;SACf,CAAC;KACH;IAED,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;IACnC,MAAM,SAAS,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC;IAC9B,MAAM,QAAQ,GAAG,QAAQ,CAAC,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IAE/C,MAAM,EACJ,IAAI,GAAG,SAAS,CAAC,CAAC,GAAG,SAAS,CAAC,KAAK,GAAG,CAAC,EACxC,EAAE,GAAG,QAAQ,CAAC,CAAC,GAAG,QAAQ,CAAC,KAAK,GAAG,CAAC,GACrC,GAAG,OAAO,CAAC;IAEZ,OAAO;QACL,IAAI;QACJ,EAAE;KACH,CAAC;AACJ,CAAC"}

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

@@ -6,8 +6,9 @@ export interface ConvertWidthOptions {
         _kind?: 'hz' | 'ppm';
     };
     frequency: number;
+    output?: NMRPeak1D[];
 }
 /**
  * convert width and fwhm to ppm
  */
-export declare function convertWidth(peaks: NMRPeak1D[], options: ConvertWidthOptions): NMRPeak1D[];
+export declare function convertWidth(peaks: NMRPeak1D[], options: ConvertWidthOptions): any;

package/lib/peaks/util/convertWidth.js

@@ -5,17 +5,17 @@ exports.convertWidth = void 0;
  * convert width and fwhm to ppm
  */
 function convertWidth(peaks, options) {
-    const { frequency, convertTo } = options;
+    const { frequency, convertTo, output = JSON.parse(JSON.stringify(peaks)), } = options;
     const convert = getConverter(convertTo, frequency);
-    return peaks.map((peak) => {
+    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 peak;
-    });
+    }
+    return output;
 }
 exports.convertWidth = convertWidth;
 function hasShape(peak) {

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

@@ -1 +1 @@
-{"version":3,"file":"convertWidth.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidth.ts"],"names":[],"mappings":";;;AASA;;GAEG;AACH,SAAgB,YAAY,CAAC,KAAkB,EAAE,OAA4B;IAC3E,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IACzC,MAAM,OAAO,GAAG,YAAY,CAAC,SAAS,EAAE,SAAS,CAAC,CAAC;IACnD,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;QACxB,IAAI,CAAC,KAAK,GAAG,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;QACjC,IAAI,QAAQ,CAAC,IAAI,CAAC,EAAE;YAClB,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,EAAE;gBACnB,IAAI,CAAC,KAAK,CAAC,IAAI,GAAG,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;aAC5C;SACF;QACD,OAAO,IAAI,CAAC;IACd,CAAC,CAAC,CAAC;AACL,CAAC;AAZD,oCAYC;AAED,SAAS,QAAQ,CAAC,IAAe;IAC/B,OAAO,OAAO,IAAI,IAAI,CAAC;AACzB,CAAC;AAED,SAAS,YAAY,CAAC,SAAiB,EAAE,SAAiB;IACxD,QAAQ,SAAS,EAAE;QACjB,KAAK,KAAK;YACR,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC,KAAK,IAAI;YACP,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC;YACE,MAAM,IAAI,KAAK,CAAC,+BAA+B,SAAS,EAAE,CAAC,CAAC;KAC/D;AACH,CAAC"}
+{"version":3,"file":"convertWidth.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidth.ts"],"names":[],"mappings":";;;AAUA;;GAEG;AACH,SAAgB,YAAY,CAAC,KAAkB,EAAE,OAA4B;IAC3E,MAAM,EACJ,SAAS,EACT,SAAS,EACT,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,GAC3C,GAAG,OAAO,CAAC;IAEZ,MAAM,OAAO,GAAG,YAAY,CAAC,SAAS,EAAE,SAAS,CAAC,CAAC;IAEnD,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE;QACzB,IAAI,CAAC,KAAK,GAAG,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;QACjC,IAAI,QAAQ,CAAC,IAAI,CAAC,EAAE;YAClB,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,EAAE;gBACnB,IAAI,CAAC,KAAK,CAAC,IAAI,GAAG,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;aAC5C;SACF;KACF;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAlBD,oCAkBC;AAED,SAAS,QAAQ,CAAC,IAAe;IAC/B,OAAO,OAAO,IAAI,IAAI,CAAC;AACzB,CAAC;AAED,SAAS,YAAY,CAAC,SAAiB,EAAE,SAAiB;IACxD,QAAQ,SAAS,EAAE;QACjB,KAAK,KAAK;YACR,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC,KAAK,IAAI;YACP,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC;YACE,MAAM,IAAI,KAAK,CAAC,+BAA+B,SAAS,EAAE,CAAC,CAAC;KAC/D;AACH,CAAC"}

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

@@ -1,2 +1,4 @@
 import { NMRPeak1D } from '../NMRPeak1D';
-export declare function convertWidthToHz(peaks: NMRPeak1D[], frequency: number): 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

@@ -2,8 +2,8 @@
 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' });
+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

@@ -1 +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"}
+{"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

@@ -1,2 +1,3 @@
 import { NMRPeak1D } from '../NMRPeak1D';
-export declare function convertWidthToPPM(peaks: NMRPeak1D[], frequency: number): NMRPeak1D[];
+import { ConvertWidthTo } from './convertWidthToHz';
+export declare function convertWidthToPPM(peaks: NMRPeak1D[], options: ConvertWidthTo): any;

package/lib/peaks/util/convertWidthToPPM.js

@@ -2,8 +2,8 @@
 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' });
+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

@@ -1 +1 @@
-{"version":3,"file":"convertWidthToPPM.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToPPM.ts"],"names":[],"mappings":";;;AAEA,iDAA8C;AAE9C,SAAgB,iBAAiB,CAAC,KAAkB,EAAE,SAAiB;IACrE,OAAO,IAAA,2BAAY,EAAC,KAAK,EAAE,EAAE,SAAS,EAAE,SAAS,EAAE,KAAK,EAAE,CAAC,CAAC;AAC9D,CAAC;AAFD,8CAEC"}
+{"version":3,"file":"convertWidthToPPM.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToPPM.ts"],"names":[],"mappings":";;;AAEA,iDAA8C;AAG9C,SAAgB,iBAAiB,CAAC,KAAkB,EAAE,OAAuB;IAC3E,OAAO,IAAA,2BAAY,EAAC,KAAK,EAAE,EAAE,GAAG,OAAO,EAAE,SAAS,EAAE,KAAK,EAAE,CAAC,CAAC;AAC/D,CAAC;AAFD,8CAEC"}

package/lib/xy/xyAutoPeaksPicking.js

@@ -73,14 +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 (0, convertWidthToHz_1.convertWidthToHz)(peakList, frequency);
+        })
+        : peakList, { frequency });
 }
 function getCutOff(data, options) {
     const { noiseLevel, useSanPlot, thresholdFactor } = options;

package/lib/xy/xyAutoPeaksPicking.js.map

@@ -1 +1 @@
-{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":";;;AACA,mCAA4D;AAM5D,iEAI+B;AAG/B,qEAAkE;AA4DlE,SAAgB,kBAAkB,CAChC,IAAY,EACZ,OAAkC;IAElC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,SAAS,EACT,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,YAAY,GAAG,CAAC,EAChB,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,SAAS,GAAG,EAAE,EACd,SAAS,GAAG,UAAU,GACvB,GAAG,OAAO,CAAC;IAEZ,MAAM,EAAE,UAAU,GAAG,CAAC,EAAE,UAAU,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC;IAErD,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,UAAU;QAAE,OAAO,EAAE,CAAC;IAE1C,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,IAAA,iCAAS,EAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAuB;QACvC,KAAK;QACL,SAAS;QACT,UAAU;QACV,QAAQ;QACR,YAAY;QACZ,WAAW,EAAE,IAAI;QACjB,SAAS,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE;QACrC,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,QAAQ,SAAS,EAAE;QACjB,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;SAC1C;QACD,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC,CAAC;SACvD;QACD,KAAK,MAAM,CAAC,CAAC;YACX,OAAO;gBACL,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC;gBACpC,GAAG,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC;aAClD,CAAC;SACH;QACD,OAAO,CAAC,CAAC;YACP,MAAM,SAAS,GAAU,SAAS,CAAC;YACnC,4EAA4E;YAC5E,MAAM,KAAK,CAAC,wBAAwB,SAAS,EAAE,CAAC,CAAC;SAClD;KACF;AACH,CAAC;AArED,gDAqEC;AAED,SAAS,gBAAgB,CACvB,IAAY,EACZ,MAA4B,EAC5B,cAAkC;IAElC,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;IAC5C,cAAc,CAAC,WAAW,GAAG,KAAK,CAAC;IACnC,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;AAC3C,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA2B;IAC5D,MAAM,EACJ,KAAK,EACL,SAAS,EACT,UAAU,EACV,QAAQ,EACR,WAAW,EACX,YAAY,EACZ,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,IAAI,QAAQ,GAAG,IAAA,YAAG,EAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,IAAA,uBAAc,EAAC,QAAQ,EAAE;YAClC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,IAAI,QAAQ,EAAE;QACZ,OAAO,IAAA,sBAAa,EAAC,IAAI,EAAE,QAAQ,EAAE;YACnC,KAAK;YACL,YAAY;YACZ,YAAY;SACb,CAAC,CAAC;KACJ;IAED,OAAO,IAAA,mCAAgB,EAAC,QAAQ,EAAE,SAAS,CAAC,CAAC;AAC/C,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,IAAA,qCAAa,EAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,IAAA,uCAAe,EAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC"}
+{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":";;;AACA,mCAA4D;AAM5D,iEAI+B;AAG/B,qEAAkE;AA4DlE,SAAgB,kBAAkB,CAChC,IAAY,EACZ,OAAkC;IAElC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,SAAS,EACT,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,YAAY,GAAG,CAAC,EAChB,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,SAAS,GAAG,EAAE,EACd,SAAS,GAAG,UAAU,GACvB,GAAG,OAAO,CAAC;IAEZ,MAAM,EAAE,UAAU,GAAG,CAAC,EAAE,UAAU,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC;IAErD,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,UAAU;QAAE,OAAO,EAAE,CAAC;IAE1C,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,IAAA,iCAAS,EAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAuB;QACvC,KAAK;QACL,SAAS;QACT,UAAU;QACV,QAAQ;QACR,YAAY;QACZ,WAAW,EAAE,IAAI;QACjB,SAAS,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE;QACrC,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,QAAQ,SAAS,EAAE;QACjB,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;SAC1C;QACD,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC,CAAC;SACvD;QACD,KAAK,MAAM,CAAC,CAAC;YACX,OAAO;gBACL,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC;gBACpC,GAAG,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC;aAClD,CAAC;SACH;QACD,OAAO,CAAC,CAAC;YACP,MAAM,SAAS,GAAU,SAAS,CAAC;YACnC,4EAA4E;YAC5E,MAAM,KAAK,CAAC,wBAAwB,SAAS,EAAE,CAAC,CAAC;SAClD;KACF;AACH,CAAC;AArED,gDAqEC;AAED,SAAS,gBAAgB,CACvB,IAAY,EACZ,MAA4B,EAC5B,cAAkC;IAElC,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;IAC5C,cAAc,CAAC,WAAW,GAAG,KAAK,CAAC;IACnC,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;AAC3C,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA2B;IAC5D,MAAM,EACJ,KAAK,EACL,SAAS,EACT,UAAU,EACV,QAAQ,EACR,WAAW,EACX,YAAY,EACZ,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,IAAI,QAAQ,GAAG,IAAA,YAAG,EAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,IAAA,uBAAc,EAAC,QAAQ,EAAE;YAClC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,OAAO,IAAA,mCAAgB,EACrB,QAAQ;QACN,CAAC,CAAC,IAAA,sBAAa,EAAC,IAAI,EAAE,QAAQ,EAAE;YAC5B,KAAK;YACL,YAAY;YACZ,YAAY;SACb,CAAC;QACJ,CAAC,CAAC,QAAQ,EACZ,EAAE,SAAS,EAAE,CACd,CAAC;AACJ,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,IAAA,qCAAa,EAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,IAAA,uCAAe,EAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC"}

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 @@
-{"version":3,"file":"xyPeaksOptimization.js","sourceRoot":"","sources":["../../src/xy/xyPeaksOptimization.ts"],"names":[],"mappings":";;;AACA,mCAA6D;AAE7D,SAAgB,mBAAmB,CACjC,IAAY,EACZ,KAAoB,EACpB,OAA6B;IAE7B,OAAO,IAAA,sBAAa,EAAC,IAAI,EAAE,KAAK,EAAE,OAAO,CAAC,CAAC;AAC7C,CAAC;AAND,kDAMC"}
+{"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-esm/peaks/peaksToXY.js

@@ -1,14 +1,30 @@
 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), {
+    const { frequency, nbPoints = 1024, shape } = options;
+    const newPeaks = convertWidthToPPM(peaks, { frequency });
+    return generateSpectrum(newPeaks, {
         generator: {
-            from,
-            to,
+            ...getFromTo(newPeaks, options),
             nbPoints,
             shape,
         },
     });
 }
+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-esm/peaks/peaksToXY.js.map

@@ -1 +1 @@
-{"version":3,"file":"peaksToXY.js","sourceRoot":"","sources":["../../src/peaks/peaksToXY.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,gBAAgB,EAAe,MAAM,oBAAoB,CAAC;AAGnE,OAAO,EAAE,iBAAiB,EAAE,MAAM,0BAA0B,CAAC;AAa7D,MAAM,UAAU,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,gBAAgB,CAAC,iBAAiB,CAAC,KAAK,EAAE,SAAS,CAAC,EAAE;QAC3D,SAAS,EAAE;YACT,IAAI;YACJ,EAAE;YACF,QAAQ;YACR,KAAK;SACN;KACF,CAAC,CAAC;AACL,CAAC"}
+{"version":3,"file":"peaksToXY.js","sourceRoot":"","sources":["../../src/peaks/peaksToXY.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,gBAAgB,EAAe,MAAM,oBAAoB,CAAC;AAGnE,OAAO,EAAE,iBAAiB,EAAE,MAAM,0BAA0B,CAAC;AAuB7D,MAAM,UAAU,SAAS,CAAC,KAAkB,EAAE,OAAyB;IACrE,MAAM,EAAE,SAAS,EAAE,QAAQ,GAAG,IAAI,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IACtD,MAAM,QAAQ,GAAG,iBAAiB,CAAC,KAAK,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;IAEzD,OAAO,gBAAgB,CAAC,QAAQ,EAAE;QAChC,SAAS,EAAE;YACT,GAAG,SAAS,CAAC,QAAQ,EAAE,OAAO,CAAC;YAC/B,QAAQ;YACR,KAAK;SACN;KACF,CAAC,CAAC;AACL,CAAC;AAED,SAAS,SAAS,CAAC,QAAqB,EAAE,OAAyB;IACjE,IAAI,IAAI,IAAI,OAAO,IAAI,MAAM,IAAI,OAAO,EAAE;QACxC,OAAO;YACL,IAAI,EAAE,OAAO,CAAC,IAAI;YAClB,EAAE,EAAE,OAAO,CAAC,EAAE;SACf,CAAC;KACH;IAED,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;IACnC,MAAM,SAAS,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC;IAC9B,MAAM,QAAQ,GAAG,QAAQ,CAAC,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IAE/C,MAAM,EACJ,IAAI,GAAG,SAAS,CAAC,CAAC,GAAG,SAAS,CAAC,KAAK,GAAG,CAAC,EACxC,EAAE,GAAG,QAAQ,CAAC,CAAC,GAAG,QAAQ,CAAC,KAAK,GAAG,CAAC,GACrC,GAAG,OAAO,CAAC;IAEZ,OAAO;QACL,IAAI;QACJ,EAAE;KACH,CAAC;AACJ,CAAC"}

package/lib-esm/peaks/util/convertWidth.js

@@ -2,17 +2,17 @@
  * convert width and fwhm to ppm
  */
 export function convertWidth(peaks, options) {
-    const { frequency, convertTo } = options;
+    const { frequency, convertTo, output = JSON.parse(JSON.stringify(peaks)), } = options;
     const convert = getConverter(convertTo, frequency);
-    return peaks.map((peak) => {
+    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 peak;
-    });
+    }
+    return output;
 }
 function hasShape(peak) {
     return 'shape' in peak;

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

@@ -1 +1 @@
-{"version":3,"file":"convertWidth.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidth.ts"],"names":[],"mappings":"AASA;;GAEG;AACH,MAAM,UAAU,YAAY,CAAC,KAAkB,EAAE,OAA4B;IAC3E,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IACzC,MAAM,OAAO,GAAG,YAAY,CAAC,SAAS,EAAE,SAAS,CAAC,CAAC;IACnD,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;QACxB,IAAI,CAAC,KAAK,GAAG,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;QACjC,IAAI,QAAQ,CAAC,IAAI,CAAC,EAAE;YAClB,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,EAAE;gBACnB,IAAI,CAAC,KAAK,CAAC,IAAI,GAAG,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;aAC5C;SACF;QACD,OAAO,IAAI,CAAC;IACd,CAAC,CAAC,CAAC;AACL,CAAC;AAED,SAAS,QAAQ,CAAC,IAAe;IAC/B,OAAO,OAAO,IAAI,IAAI,CAAC;AACzB,CAAC;AAED,SAAS,YAAY,CAAC,SAAiB,EAAE,SAAiB;IACxD,QAAQ,SAAS,EAAE;QACjB,KAAK,KAAK;YACR,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC,KAAK,IAAI;YACP,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC;YACE,MAAM,IAAI,KAAK,CAAC,+BAA+B,SAAS,EAAE,CAAC,CAAC;KAC/D;AACH,CAAC"}
+{"version":3,"file":"convertWidth.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidth.ts"],"names":[],"mappings":"AAUA;;GAEG;AACH,MAAM,UAAU,YAAY,CAAC,KAAkB,EAAE,OAA4B;IAC3E,MAAM,EACJ,SAAS,EACT,SAAS,EACT,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,GAC3C,GAAG,OAAO,CAAC;IAEZ,MAAM,OAAO,GAAG,YAAY,CAAC,SAAS,EAAE,SAAS,CAAC,CAAC;IAEnD,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE;QACzB,IAAI,CAAC,KAAK,GAAG,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;QACjC,IAAI,QAAQ,CAAC,IAAI,CAAC,EAAE;YAClB,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,EAAE;gBACnB,IAAI,CAAC,KAAK,CAAC,IAAI,GAAG,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;aAC5C;SACF;KACF;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,QAAQ,CAAC,IAAe;IAC/B,OAAO,OAAO,IAAI,IAAI,CAAC;AACzB,CAAC;AAED,SAAS,YAAY,CAAC,SAAiB,EAAE,SAAiB;IACxD,QAAQ,SAAS,EAAE;QACjB,KAAK,KAAK;YACR,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC,KAAK,IAAI;YACP,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC;YACE,MAAM,IAAI,KAAK,CAAC,+BAA+B,SAAS,EAAE,CAAC,CAAC;KAC/D;AACH,CAAC"}

package/lib-esm/peaks/util/convertWidthToHz.js

@@ -1,5 +1,5 @@
 import { convertWidth } from './convertWidth';
-export function convertWidthToHz(peaks, frequency) {
-    return convertWidth(peaks, { frequency, convertTo: 'hz' });
+export function convertWidthToHz(peaks, options) {
+    return convertWidth(peaks, { ...options, convertTo: 'hz' });
 }
 //# sourceMappingURL=convertWidthToHz.js.map

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

@@ -1 +1 @@
-{"version":3,"file":"convertWidthToHz.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToHz.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;AAE9C,MAAM,UAAU,gBAAgB,CAAC,KAAkB,EAAE,SAAiB;IACpE,OAAO,YAAY,CAAC,KAAK,EAAE,EAAE,SAAS,EAAE,SAAS,EAAE,IAAI,EAAE,CAAC,CAAC;AAC7D,CAAC"}
+{"version":3,"file":"convertWidthToHz.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToHz.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,YAAY,EAAuB,MAAM,gBAAgB,CAAC;AAInE,MAAM,UAAU,gBAAgB,CAAC,KAAkB,EAAE,OAAuB;IAC1E,OAAO,YAAY,CAAC,KAAK,EAAE,EAAE,GAAG,OAAO,EAAE,SAAS,EAAE,IAAI,EAAE,CAAC,CAAC;AAC9D,CAAC"}

package/lib-esm/peaks/util/convertWidthToPPM.js

@@ -1,5 +1,5 @@
 import { convertWidth } from './convertWidth';
-export function convertWidthToPPM(peaks, frequency) {
-    return convertWidth(peaks, { frequency, convertTo: 'ppm' });
+export function convertWidthToPPM(peaks, options) {
+    return convertWidth(peaks, { ...options, convertTo: 'ppm' });
 }
 //# sourceMappingURL=convertWidthToPPM.js.map

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

@@ -1 +1 @@
-{"version":3,"file":"convertWidthToPPM.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToPPM.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;AAE9C,MAAM,UAAU,iBAAiB,CAAC,KAAkB,EAAE,SAAiB;IACrE,OAAO,YAAY,CAAC,KAAK,EAAE,EAAE,SAAS,EAAE,SAAS,EAAE,KAAK,EAAE,CAAC,CAAC;AAC9D,CAAC"}
+{"version":3,"file":"convertWidthToPPM.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToPPM.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;AAG9C,MAAM,UAAU,iBAAiB,CAAC,KAAkB,EAAE,OAAuB;IAC3E,OAAO,YAAY,CAAC,KAAK,EAAE,EAAE,GAAG,OAAO,EAAE,SAAS,EAAE,KAAK,EAAE,CAAC,CAAC;AAC/D,CAAC"}

package/lib-esm/xy/xyAutoPeaksPicking.js

@@ -69,14 +69,13 @@ function getPeakList(data, options) {
             optimization,
         });
     }
-    if (optimize) {
-        return optimizePeaks(data, peakList, {
+    return convertWidthToHz(optimize
+        ? optimizePeaks(data, peakList, {
             shape,
             factorLimits,
             optimization,
-        });
-    }
-    return convertWidthToHz(peakList, frequency);
+        })
+        : peakList, { frequency });
 }
 function getCutOff(data, options) {
     const { noiseLevel, useSanPlot, thresholdFactor } = options;

package/lib-esm/xy/xyAutoPeaksPicking.js.map

@@ -1 +1 @@
-{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,GAAG,EAAE,aAAa,EAAE,cAAc,EAAE,MAAM,QAAQ,CAAC;AAM5D,OAAO,EACL,SAAS,EACT,aAAa,EACb,eAAe,GAChB,MAAM,uBAAuB,CAAC;AAG/B,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AA4DlE,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,OAAkC;IAElC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,SAAS,EACT,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,YAAY,GAAG,CAAC,EAChB,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,SAAS,GAAG,EAAE,EACd,SAAS,GAAG,UAAU,GACvB,GAAG,OAAO,CAAC;IAEZ,MAAM,EAAE,UAAU,GAAG,CAAC,EAAE,UAAU,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC;IAErD,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,UAAU;QAAE,OAAO,EAAE,CAAC;IAE1C,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,SAAS,CAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAuB;QACvC,KAAK;QACL,SAAS;QACT,UAAU;QACV,QAAQ;QACR,YAAY;QACZ,WAAW,EAAE,IAAI;QACjB,SAAS,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE;QACrC,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,QAAQ,SAAS,EAAE;QACjB,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;SAC1C;QACD,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC,CAAC;SACvD;QACD,KAAK,MAAM,CAAC,CAAC;YACX,OAAO;gBACL,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC;gBACpC,GAAG,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC;aAClD,CAAC;SACH;QACD,OAAO,CAAC,CAAC;YACP,MAAM,SAAS,GAAU,SAAS,CAAC;YACnC,4EAA4E;YAC5E,MAAM,KAAK,CAAC,wBAAwB,SAAS,EAAE,CAAC,CAAC;SAClD;KACF;AACH,CAAC;AAED,SAAS,gBAAgB,CACvB,IAAY,EACZ,MAA4B,EAC5B,cAAkC;IAElC,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;IAC5C,cAAc,CAAC,WAAW,GAAG,KAAK,CAAC;IACnC,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;AAC3C,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA2B;IAC5D,MAAM,EACJ,KAAK,EACL,SAAS,EACT,UAAU,EACV,QAAQ,EACR,WAAW,EACX,YAAY,EACZ,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,IAAI,QAAQ,GAAG,GAAG,CAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,cAAc,CAAC,QAAQ,EAAE;YAClC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,IAAI,QAAQ,EAAE;QACZ,OAAO,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE;YACnC,KAAK;YACL,YAAY;YACZ,YAAY;SACb,CAAC,CAAC;KACJ;IAED,OAAO,gBAAgB,CAAC,QAAQ,EAAE,SAAS,CAAC,CAAC;AAC/C,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,eAAe,CAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC"}
+{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,GAAG,EAAE,aAAa,EAAE,cAAc,EAAE,MAAM,QAAQ,CAAC;AAM5D,OAAO,EACL,SAAS,EACT,aAAa,EACb,eAAe,GAChB,MAAM,uBAAuB,CAAC;AAG/B,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AA4DlE,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,OAAkC;IAElC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,SAAS,EACT,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,YAAY,GAAG,CAAC,EAChB,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,SAAS,GAAG,EAAE,EACd,SAAS,GAAG,UAAU,GACvB,GAAG,OAAO,CAAC;IAEZ,MAAM,EAAE,UAAU,GAAG,CAAC,EAAE,UAAU,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC;IAErD,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,UAAU;QAAE,OAAO,EAAE,CAAC;IAE1C,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,SAAS,CAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAuB;QACvC,KAAK;QACL,SAAS;QACT,UAAU;QACV,QAAQ;QACR,YAAY;QACZ,WAAW,EAAE,IAAI;QACjB,SAAS,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE;QACrC,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,QAAQ,SAAS,EAAE;QACjB,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;SAC1C;QACD,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC,CAAC;SACvD;QACD,KAAK,MAAM,CAAC,CAAC;YACX,OAAO;gBACL,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC;gBACpC,GAAG,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC;aAClD,CAAC;SACH;QACD,OAAO,CAAC,CAAC;YACP,MAAM,SAAS,GAAU,SAAS,CAAC;YACnC,4EAA4E;YAC5E,MAAM,KAAK,CAAC,wBAAwB,SAAS,EAAE,CAAC,CAAC;SAClD;KACF;AACH,CAAC;AAED,SAAS,gBAAgB,CACvB,IAAY,EACZ,MAA4B,EAC5B,cAAkC;IAElC,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;IAC5C,cAAc,CAAC,WAAW,GAAG,KAAK,CAAC;IACnC,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;AAC3C,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA2B;IAC5D,MAAM,EACJ,KAAK,EACL,SAAS,EACT,UAAU,EACV,QAAQ,EACR,WAAW,EACX,YAAY,EACZ,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,IAAI,QAAQ,GAAG,GAAG,CAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,cAAc,CAAC,QAAQ,EAAE;YAClC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,OAAO,gBAAgB,CACrB,QAAQ;QACN,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE;YAC5B,KAAK;YACL,YAAY;YACZ,YAAY;SACb,CAAC;QACJ,CAAC,CAAC,QAAQ,EACZ,EAAE,SAAS,EAAE,CACd,CAAC;AACJ,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,eAAe,CAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC"}

package/lib-esm/xy/xyPeaksOptimization.js

@@ -1,5 +1,13 @@
 import { optimizePeaks } from 'ml-gsd';
+import { convertWidthToHz } from '../peaks/util/convertWidthToHz';
+import { convertWidthToPPM } from '../peaks/util/convertWidthToPPM';
 export function xyPeaksOptimization(data, peaks, options) {
-    return optimizePeaks(data, peaks, options);
+    const { frequency } = options;
+    const newPeaks = convertWidthToPPM(peaks, { frequency });
+    const optimizedPeaks = optimizePeaks(data, newPeaks, options);
+    return convertWidthToHz(optimizedPeaks, {
+        frequency,
+        output: optimizedPeaks,
+    });
 }
 //# sourceMappingURL=xyPeaksOptimization.js.map

package/lib-esm/xy/xyPeaksOptimization.js.map

@@ -1 +1 @@
-{"version":3,"file":"xyPeaksOptimization.js","sourceRoot":"","sources":["../../src/xy/xyPeaksOptimization.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,aAAa,EAAwB,MAAM,QAAQ,CAAC;AAE7D,MAAM,UAAU,mBAAmB,CACjC,IAAY,EACZ,KAAoB,EACpB,OAA6B;IAE7B,OAAO,aAAa,CAAC,IAAI,EAAE,KAAK,EAAE,OAAO,CAAC,CAAC;AAC7C,CAAC"}
+{"version":3,"file":"xyPeaksOptimization.js","sourceRoot":"","sources":["../../src/xy/xyPeaksOptimization.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,aAAa,EAAwB,MAAM,QAAQ,CAAC;AAE7D,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AAClE,OAAO,EAAE,iBAAiB,EAAE,MAAM,iCAAiC,CAAC;AAQpE,MAAM,UAAU,mBAAmB,CACjC,IAAY,EACZ,KAAoB,EACpB,OAAmC;IAEnC,MAAM,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IAC9B,MAAM,QAAQ,GAAG,iBAAiB,CAAC,KAAK,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;IACzD,MAAM,cAAc,GAAG,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE,OAAO,CAAC,CAAC;IAC9D,OAAO,gBAAgB,CAAC,cAAc,EAAE;QACtC,SAAS;QACT,MAAM,EAAE,cAAc;KACvB,CAAC,CAAC;AACL,CAAC"}

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "nmr-processing",
-  "version": "9.0.1",
+  "version": "9.0.2",
   "description": "Pure functions allowing to process NMR spectra.",
   "main": "./lib/index.js",
   "module": "./lib-esm/index.js",

package/src/peaks/peaksToXY.ts

@@ -8,6 +8,16 @@ import { convertWidthToPPM } from './util/convertWidthToPPM';
  */
 
 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
    */
@@ -15,14 +25,37 @@ export interface PeaksToXYOptions extends OptionsSG1D {
 }
 
 export function peaksToXY(peaks: NMRPeak1D[], options: PeaksToXYOptions) {
-  const { from, to, nbPoints = 1024, shape, frequency } = options;
+  const { frequency, nbPoints = 1024, shape } = options;
+  const newPeaks = convertWidthToPPM(peaks, { frequency });
 
-  return generateSpectrum(convertWidthToPPM(peaks, frequency), {
+  return generateSpectrum(newPeaks, {
     generator: {
-      from,
-      to,
+      ...getFromTo(newPeaks, options),
       nbPoints,
       shape,
     },
   });
 }
+
+function getFromTo(newPeaks: NMRPeak1D[], options: PeaksToXYOptions) {
+  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,
+  };
+}

package/src/peaks/util/convertWidth.ts

@@ -6,22 +6,29 @@ export type NMRPeak1DWithShape = MakeMandatory<NMRPeak1D, 'shape'>;
 export interface ConvertWidthOptions {
   convertTo: string & { _kind?: 'hz' | 'ppm' };
   frequency: number;
+  output?: NMRPeak1D[];
 }
 /**
  * convert width and fwhm to ppm
  */
 export function convertWidth(peaks: NMRPeak1D[], options: ConvertWidthOptions) {
-  const { frequency, convertTo } = options;
+  const {
+    frequency,
+    convertTo,
+    output = JSON.parse(JSON.stringify(peaks)),
+  } = options;
+
   const convert = getConverter(convertTo, frequency);
-  return peaks.map((peak) => {
+
+  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 peak;
-  });
+  }
+  return output;
 }
 
 function hasShape(peak: NMRPeak1D): peak is NMRPeak1DWithShape {

package/src/peaks/util/convertWidthToHz.ts

@@ -1,7 +1,9 @@
 import { NMRPeak1D } from '../NMRPeak1D';
 
-import { convertWidth } from './convertWidth';
+import { convertWidth, ConvertWidthOptions } from './convertWidth';
 
-export function convertWidthToHz(peaks: NMRPeak1D[], frequency: number) {
-  return convertWidth(peaks, { frequency, convertTo: 'hz' });
+export type ConvertWidthTo = Omit<ConvertWidthOptions, 'convertTo'>;
+
+export function convertWidthToHz(peaks: NMRPeak1D[], options: ConvertWidthTo) {
+  return convertWidth(peaks, { ...options, convertTo: 'hz' });
 }

package/src/peaks/util/convertWidthToPPM.ts

@@ -1,7 +1,8 @@
 import { NMRPeak1D } from '../NMRPeak1D';
 
 import { convertWidth } from './convertWidth';
+import { ConvertWidthTo } from './convertWidthToHz';
 
-export function convertWidthToPPM(peaks: NMRPeak1D[], frequency: number) {
-  return convertWidth(peaks, { frequency, convertTo: 'ppm' });
+export function convertWidthToPPM(peaks: NMRPeak1D[], options: ConvertWidthTo) {
+  return convertWidth(peaks, { ...options, convertTo: 'ppm' });
 }

package/src/xy/xyAutoPeaksPicking.ts

@@ -189,15 +189,16 @@ function getPeakList(data: DataXY, options: GetPeakListOptions) {
     });
   }
 
-  if (optimize) {
-    return optimizePeaks(data, peakList, {
-      shape,
-      factorLimits,
-      optimization,
-    });
-  }
-
-  return convertWidthToHz(peakList, frequency);
+  return convertWidthToHz(
+    optimize
+      ? optimizePeaks(data, peakList, {
+          shape,
+          factorLimits,
+          optimization,
+        })
+      : peakList,
+    { frequency },
+  );
 }
 
 function getCutOff(data: number[] | Float64Array, options: OptionsGetCutOff) {

package/src/xy/xyPeaksOptimization.ts

@@ -1,10 +1,25 @@
 import { DataXY, PeakXYWidth } from 'cheminfo-types';
 import { optimizePeaks, OptimizePeaksOptions } from 'ml-gsd';
 
+import { convertWidthToHz } from '../peaks/util/convertWidthToHz';
+import { convertWidthToPPM } from '../peaks/util/convertWidthToPPM';
+
+export interface XYPeaksOptimizationOptions extends OptimizePeaksOptions {
+  /**
+   * frequency to convert width and fwhm to ppm.
+   */
+  frequency: number;
+}
 export function xyPeaksOptimization(
   data: DataXY,
   peaks: PeakXYWidth[],
-  options: OptimizePeaksOptions,
+  options: XYPeaksOptimizationOptions,
 ) {
-  return optimizePeaks(data, peaks, options);
+  const { frequency } = options;
+  const newPeaks = convertWidthToPPM(peaks, { frequency });
+  const optimizedPeaks = optimizePeaks(data, newPeaks, options);
+  return convertWidthToHz(optimizedPeaks, {
+    frequency,
+    output: optimizedPeaks,
+  });
 }