fix: generateSpectrum2D n getFrequency function (#1450)

* fix: close #1403

* fix: close #1382

* chore: update nmr-processing to 7.4.1

* chore: fix eslint

package.json

@@ -70,7 +70,7 @@
     "multiplet-analysis": "^2.0.0",
     "nmr-correlation": "^2.2.5",
     "nmr-parser": "^1.7.3",
-    "nmr-processing": "^7.3.0",
+    "nmr-processing": "^7.4.1",
     "nmredata": "^0.6.1",
     "numeral": "^2.0.6",
     "openchemlib": "^7.4.3",

src/component/loader/DropZone.tsx

@@ -4,8 +4,8 @@ import Zip from 'jszip';
 import { useCallback } from 'react';
 import { useDropzone } from 'react-dropzone';
 import { FaUpload } from 'react-icons/fa';
-import { File } from '../../data/types/common/File';
 
+import { File } from '../../data/types/common/File';
 import { useChartData } from '../context/ChartContext';
 import { useDispatch } from '../context/DispatchContext';
 import { LoaderProvider } from '../context/LoaderContext';

src/data/PredictionManager.ts

@@ -1,4 +1,9 @@
-import { predictAll, signalsToXY, signals2DToZ } from 'nmr-processing';
+import {
+  predictAll,
+  signalsToXY,
+  signals2DToZ,
+  getFrequency,
+} from 'nmr-processing';
 import OCL from 'openchemlib/full';
 
 import { DatumKind } from './constants/SignalsKinds';
@@ -137,7 +142,7 @@ function generated1DSpectrum(params: {
     '1d': { nbPoints },
     frequency: freq,
   } = inputOptions;
-  const frequency = getFrequency(nucleus, freq);
+  const frequency = calculateFrequency(nucleus, freq);
   const { x, y } = signalsToXY(signals, {
     ...inputOptions['1d'][nucleus],
     frequency,
@@ -207,7 +212,7 @@ function generated2DSpectrum(params: {
   const yOption = inputOptions['1d'][nuclei[1]];
 
   const width = get2DWidth(nuclei);
-  const frequency = getFrequency(nuclei, inputOptions.frequency);
+  const frequency = calculateFrequency(nuclei, inputOptions.frequency);
 
   const spectrumData = signals2DToZ(signals, {
     from: { x: xOption.from, y: yOption.from },
@@ -217,6 +222,7 @@ function generated2DSpectrum(params: {
       y: inputOptions['2d'].nbPoints.y,
     },
     width,
+    factor: 3,
   });
 
   const datum = initiateDatum2D(
@@ -240,22 +246,23 @@ function generated2DSpectrum(params: {
 }
 
 function get2DWidth(nucleus: string[]) {
-  return nucleus[0] === nucleus[1] ? 0.03 : { x: 0.03, y: 0.32 };
+  return nucleus[0] === nucleus[1] ? 0.02 : { x: 0.02, y: 0.2133 };
 }
 
-function getFrequency(
+function calculateFrequency(
   nucleus: string | string[],
-  inputFrequency: number,
+  frequency: number,
 ): number | string {
-  const ration13C = 0.25;
-
   if (typeof nucleus === 'string') {
-    return nucleus === '13C' ? inputFrequency * ration13C : inputFrequency;
+    return getFrequency(nucleus, { nucleus: '1H', frequency });
   } else {
     if (nucleus[0] === nucleus[1]) {
-      return `${inputFrequency},${inputFrequency}`;
+      return `${frequency},${frequency}`;
     } else {
-      return `${inputFrequency},${inputFrequency * ration13C}`;
+      return `${frequency},${getFrequency(nucleus[1], {
+        nucleus: nucleus[0],
+        frequency,
+      })}`;
     }
   }
 }

src/data/types/data2d/Signal2D.ts

@@ -1,4 +1,5 @@
 import { NMRSignal2D } from 'nmr-processing';
+
 import { Signal2DAxisData } from './Signal2DAxisData';
 
 export interface Signal2D extends Omit<NMRSignal2D, 'id' | 'x' | 'y'> {