nmr-processing - npm Package Compare versions

Comparing version 7.3.0 to 7.4.0

lib-esm/constants/gyromagneticRatio.js

 // sources:
 // https://en.wikipedia.org/wiki/Gyromagnetic_ratio
-// TODO: #13 can we have a better source and more digits ? @jwist
-export const gyromagneticRatio = {
+export const GYROMAGNETIC_RATIO = {
     '1H': 267.52218744e6,
@@ -6,0 +5,0 @@ '2H': 41.065e6,

lib-esm/index.js

@@ -22,2 +22,3 @@ export * from './constants/gyromagneticRatio';
 export * from './utilities/rangeFromSignal';
+export * from './utilities/getFrequency';
 export * from './xy/xyAutoPeaksPicking';
@@ -24,0 +25,0 @@ export * from './xy/xyAutoRangesPicking';

lib-esm/signals/signals2DToZ.js

 import { generateSpectrum2D } from 'spectrum-generator';
 export function signals2DToZ(signals, options = {}) {
-    let { from = -1, to = 12, nbPoints = 512, width = 0.02 } = options;
+    let { from = -1, to = 12, nbPoints = 512, width = 0.02, factor = 3, } = options;
     const peaks = signals.reduce((acc, { x, y }) => {
@@ -11,3 +11,3 @@ acc.x.push(x.delta);
     width = ensureXYNumber(width);
-    return generateSpectrum2D(peaks, {
+    return generateSpectrum2D(mergeClosePeaks(peaks), {
         generator: {
@@ -20,2 +20,3 @@ from: ensureXYNumber(from),
             width,
+            factor,
         },
@@ -25,5 +26,19 @@ });
 function ensureXYNumber(input) {
-    let result = typeof input !== 'object' ? { x: input, y: input } : input;
-    return result;
+    return typeof input !== 'object' ? { x: input, y: input } : { ...input };
 }
+function mergeClosePeaks(peaksIn) {
+    let peaks = JSON.parse(JSON.stringify(peaksIn));
+    for (let i = 0; i < peaks.x.length; i++) {
+        for (let j = i + 1; j < peaks.x.length; j++) {
+            if (peaks.x[i] === peaks.x[j] && peaks.y[i] === peaks.y[j]) {
+                peaks.z[i] += peaks.z[j];
+                peaks.x.splice(j, 1);
+                peaks.y.splice(j, 1);
+                peaks.z.splice(j, 1);
+                j--;
+            }
+        }
+    }
+    return peaks;
+}
 //# sourceMappingURL=signals2DToZ.js.map

lib/constants/gyromagneticRatio.d.ts

@@ -1,20 +0,6 @@
-export declare const gyromagneticRatio: {
-    '1H': number;
-    '2H': number;
-    '3H': number;
-    '3He': number;
-    '7Li': number;
-    '13C': number;
-    '14N': number;
-    '15N': number;
-    '17O': number;
-    '19F': number;
-    '23Na': number;
-    '27Al': number;
-    '29Si': number;
-    '31P': number;
-    '57Fe': number;
-    '63Cu': number;
-    '67Zn': number;
-    '129Xe': number;
+export declare type Nuclei = '1H' | '2H' | '3H' | '3He' | '7Li' | '13C' | '14N' | '15N' | '17O' | '19F' | '23Na' | '27Al' | '29Si' | '31P' | '57Fe' | '63Cu' | '67Zn' | '129Xe';
+declare type GyromagneticRatio = {
+    [key in Nuclei]: number;
 };
+export declare const GYROMAGNETIC_RATIO: GyromagneticRatio;
+export {};

lib/constants/gyromagneticRatio.js

@@ -5,5 +5,4 @@ "use strict";
 Object.defineProperty(exports, "__esModule", { value: true });
-exports.gyromagneticRatio = void 0;
-// TODO: #13 can we have a better source and more digits ? @jwist
-exports.gyromagneticRatio = {
+exports.GYROMAGNETIC_RATIO = void 0;
+exports.GYROMAGNETIC_RATIO = {
     '1H': 267.52218744e6,
@@ -10,0 +9,0 @@ '2H': 41.065e6,

lib/index.d.ts

@@ -22,2 +22,3 @@ export * from './constants/gyromagneticRatio';
 export * from './utilities/rangeFromSignal';
+export * from './utilities/getFrequency';
 export * from './xy/xyAutoPeaksPicking';
@@ -24,0 +25,0 @@ export * from './xy/xyAutoRangesPicking';

lib/index.js

@@ -38,2 +38,3 @@ "use strict";
 __exportStar(require("./utilities/rangeFromSignal"), exports);
+__exportStar(require("./utilities/getFrequency"), exports);
 __exportStar(require("./xy/xyAutoPeaksPicking"), exports);
@@ -40,0 +41,0 @@ __exportStar(require("./xy/xyAutoRangesPicking"), exports);

lib/signals/signals2DToZ.d.ts

@@ -26,2 +26,3 @@ import type { XYNumber } from 'spectrum-generator';
     width?: number | XYNumber;
+    factor?: number | XYNumber;
 }
@@ -28,0 +29,0 @@ export interface Peak2DSeries {

lib/signals/signals2DToZ.js

@@ -6,3 +6,3 @@ "use strict";
 function signals2DToZ(signals, options = {}) {
-    let { from = -1, to = 12, nbPoints = 512, width = 0.02 } = options;
+    let { from = -1, to = 12, nbPoints = 512, width = 0.02, factor = 3, } = options;
     const peaks = signals.reduce((acc, { x, y }) => {
@@ -15,3 +15,3 @@ acc.x.push(x.delta);
     width = ensureXYNumber(width);
-    return (0, spectrum_generator_1.generateSpectrum2D)(peaks, {
+    return (0, spectrum_generator_1.generateSpectrum2D)(mergeClosePeaks(peaks), {
         generator: {
@@ -24,2 +24,3 @@ from: ensureXYNumber(from),
             width,
+            factor,
         },
@@ -30,5 +31,19 @@ });
 function ensureXYNumber(input) {
-    let result = typeof input !== 'object' ? { x: input, y: input } : input;
-    return result;
+    return typeof input !== 'object' ? { x: input, y: input } : { ...input };
 }
+function mergeClosePeaks(peaksIn) {
+    let peaks = JSON.parse(JSON.stringify(peaksIn));
+    for (let i = 0; i < peaks.x.length; i++) {
+        for (let j = i + 1; j < peaks.x.length; j++) {
+            if (peaks.x[i] === peaks.x[j] && peaks.y[i] === peaks.y[j]) {
+                peaks.z[i] += peaks.z[j];
+                peaks.x.splice(j, 1);
+                peaks.y.splice(j, 1);
+                peaks.z.splice(j, 1);
+                j--;
+            }
+        }
+    }
+    return peaks;
+}
 //# sourceMappingURL=signals2DToZ.js.map

package.json

 {
   "name": "nmr-processing",
-  "version": "7.3.0",
+  "version": "7.4.0",
   "description": "Pure functions allowing to process NMR spectra.",
@@ -5,0 +5,0 @@ "main": "./lib/index.js",

src/constants/gyromagneticRatio.ts

@@ -6,3 +6,27 @@ // sources:
 
-export const gyromagneticRatio = {
+export type Nuclei =
+  | '1H'
+  | '2H'
+  | '3H'
+  | '3He'
+  | '7Li'
+  | '13C'
+  | '14N'
+  | '15N'
+  | '17O'
+  | '19F'
+  | '23Na'
+  | '27Al'
+  | '29Si'
+  | '31P'
+  | '57Fe'
+  | '63Cu'
+  | '67Zn'
+  | '129Xe';
+
+type GyromagneticRatio = {
+  [key in Nuclei]: number;
+};
+
+export const GYROMAGNETIC_RATIO: GyromagneticRatio = {
   '1H': 267.52218744e6,
@@ -9,0 +33,0 @@ '2H': 41.065e6,

src/index.ts

@@ -28,2 +28,3 @@ export * from './constants/gyromagneticRatio';
 export * from './utilities/rangeFromSignal';
+export * from './utilities/getFrequency';
 
@@ -30,0 +31,0 @@ export * from './xy/xyAutoPeaksPicking';

src/signals/signals2DToZ.ts

@@ -29,2 +29,3 @@ import { generateSpectrum2D } from 'spectrum-generator';
   width?: number | XYNumber;
+  factor?: number | XYNumber;
 }
@@ -42,3 +43,9 @@
 ) {
-  let { from = -1, to = 12, nbPoints = 512, width = 0.02 } = options;
+  let {
+    from = -1,
+    to = 12,
+    nbPoints = 512,
+    width = 0.02,
+    factor = 3,
+  } = options;
 
@@ -56,3 +63,4 @@ const peaks = signals.reduce<Peak2DSeries>(
   width = ensureXYNumber(width);
-  return generateSpectrum2D(peaks, {
+
+  return generateSpectrum2D(mergeClosePeaks(peaks), {
     generator: {
@@ -65,2 +73,3 @@ from: ensureXYNumber(from),
       width,
+      factor,
     },
@@ -70,5 +79,20 @@ });
 
-function ensureXYNumber(input: number | XYNumber): XYNumber {
-  let result = typeof input !== 'object' ? { x: input, y: input } : input;
-  return result;
+function ensureXYNumber(input: number | XYNumber) {
+  return typeof input !== 'object' ? { x: input, y: input } : { ...input };
 }
+
+function mergeClosePeaks(peaksIn: Peak2DSeries) {
+  let peaks = JSON.parse(JSON.stringify(peaksIn));
+  for (let i = 0; i < peaks.x.length; i++) {
+    for (let j = i + 1; j < peaks.x.length; j++) {
+      if (peaks.x[i] === peaks.x[j] && peaks.y[i] === peaks.y[j]) {
+        peaks.z[i] += peaks.z[j];
+        peaks.x.splice(j, 1);
+        peaks.y.splice(j, 1);
+        peaks.z.splice(j, 1);
+        j--;
+      }
+    }
+  }
+  return peaks;
+}

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Improved metrics

Total package byte prevSize

4198579

increased by0.21%

Number of package files

532

increased by1.14%

Lines of code

115684

increased by0.15%

No dependency changes