feat: peak shape parameter optimization by stages

package.json

@@ -93,7 +93,7 @@
     "ml-array-mean": "^2.0.0",
     "ml-array-median": "^2.0.0",
     "ml-conrec": "^6.0.0",
-    "ml-gsd": "^14.0.1",
+    "ml-gsd": "^14.1.0",
     "ml-signal-processing": "^2.2.1",
     "ml-spectra-processing": "^14.29.0",
     "ml-tree-similarity": "^2.2.0",

src/component/1d/peaks/usePeakShapesPath.ts

@@ -29,12 +29,13 @@ export function usePeakShapesPath(spectrum: Spectrum1D) {
 
     const frequency = spectrum.info.originFrequency;
     let pathSeries: DataXY | null = null;
+
     switch (target) {
       case 'peakShape': {
         const { peak } = options;
         pathSeries = peakToXY(peak, {
           frequency,
-          nbPoints: 1024,
+          nbPoints: Math.ceil(width * 3),
           from: peak.x - (peak.width / frequency) * 9,
           to: peak.x + (peak.width / frequency) * 9,
         });

src/component/modal/EditPeakShapeModal.tsx

@@ -31,7 +31,8 @@ type Kind =
   | 'lorentzian'
   | 'pseudoVoigt'
   | 'generalizedLorentzian'
-  | 'lorentzianDispersive';
+  | 'lorentzianDispersive'
+  | 'pseudoVoigtTCH';
 
 function getKindDefaultValues(kind: Kind) {
   return {

src/component/panels/PeaksPanel/PeaksPanel.tsx

@@ -111,11 +111,11 @@ function PeaksPanelInner(props: PeaksPanelInnerProps) {
     const filterPeaks = peaks.values.filter((peak) =>
       isInRange(peak.x, { from, to }),
     );
-    if (filterPeaks.length <= 4) {
+    if (filterPeaks.length <= 15) {
       dispatch({ type: 'OPTIMIZE_PEAKS', payload: { peaks: filterPeaks } });
     } else {
       toaster.show({
-        message: 'optimization can be done on no more than 4 peaks',
+        message: 'optimization can be done on no more than 15 peaks',
         intent: 'danger',
       });
     }

src/component/reducer/actions/PeaksActions.ts

@@ -102,7 +102,7 @@ function handleAddPeak(draft: Draft<State>, action: AddPeakAction) {
       x: candidatePeak.x,
       y: candidatePeak.y,
       width: 1,
-      shape: defaultPeakShape,
+      shape: { ...defaultPeakShape },
     };
     spectrum.peaks.values.push(...mapPeaks([peak], spectrum));
   }
@@ -131,7 +131,7 @@ function handleAddPeaks(draft: Draft<State>, action: AddPeaksAction) {
         x: peak.x,
         y: peak.y,
         width: 1,
-        shape: defaultPeakShape,
+        shape: { ...defaultPeakShape },
       };
       spectrum.peaks.values.push(newPeak);
     }

src/data/data1d/Spectrum1D/peaks/optimizePeaks.ts

@@ -1,7 +1,7 @@
 import type { Peak1D } from '@zakodium/nmr-types';
 import type { Spectrum1D } from '@zakodium/nmrium-core';
 import { xFindClosestIndex } from 'ml-spectra-processing';
-import { mapPeaks, xyPeaksOptimization } from 'nmr-processing';
+import { mapPeaks, xyPeaksOptimizationByStages } from 'nmr-processing';
 
 interface OptimizePeaksOptions {
   from: number;
@@ -31,10 +31,116 @@ export function optimizePeaks(
   x = x.subarray(fromIndex, ToIndex);
   re = re.subarray(fromIndex, ToIndex);
 
-  const newPeaks = xyPeaksOptimization({ x, y: re }, peaks, {
+  const newPeaks = xyPeaksOptimizationByStages({ x, y: re }, peaks, {
     frequency,
-    groupingFactor: 3,
+    groupingFactor: 10,
+    stages: [
+      {
+        optimization: {
+          kind: 'lm',
+          options: { maxIterations: 20, errorTolerance: 1e-3 },
+        },
+        parameters: {
+          fwhm: {
+            optimize: true,
+            min: (peak: any) => (peak.shape?.fwhm ?? 0) / 2,
+            max: (peak: any) => (peak.shape?.fwhm ?? 0) * 2,
+          },
+          mu: { optimize: false },
+          x: { optimize: false },
+          y: {
+            optimize: true,
+            init: (peak: any) => peak.y * 0.8,
+          },
+        },
+      },
+      {
+        optimization: {
+          kind: 'lm',
+          options: { maxIterations: 20, errorTolerance: 5e-4 },
+        },
+        parameters: {
+          fwhm: {
+            optimize: true,
+            min: (peak: any) => (peak.shape?.fwhm ?? 0) / 2,
+            max: (peak: any) => (peak.shape?.fwhm ?? 0) * 2,
+          },
+          mu: { optimize: false },
+          x: { optimize: false },
+          y: {
+            optimize: true,
+          },
+        },
+      },
+      {
+        optimization: {
+          kind: 'lm',
+          options: { maxIterations: 20, errorTolerance: 1e-5 },
+        },
+        parameters: {
+          fwhm: {
+            optimize: true,
+            min: (peak: any) => (peak.shape?.fwhm ?? 0) / 2,
+            max: (peak: any) => (peak.shape?.fwhm ?? 0) * 2,
+          },
+          mu: { optimize: true },
+          x: { optimize: false },
+          y: {
+            optimize: true,
+          },
+        },
+      },
+      {
+        optimization: {
+          kind: 'lm',
+          options: { maxIterations: 20, errorTolerance: 5e-4 },
+        },
+        parameters: {
+          fwhm: {
+            optimize: true,
+            min: (peak: any) => (peak.shape?.fwhm ?? 0) / 3,
+            max: (peak: any) => (peak.shape?.fwhm ?? 0) * 3,
+          },
+          mu: { optimize: true },
+          x: { optimize: true },
+          y: { optimize: true },
+        },
+      },
+      {
+        optimization: {
+          kind: 'lm',
+          options: { maxIterations: 20, errorTolerance: 1e-4 },
+        },
+        parameters: {
+          fwhm: {
+            optimize: true,
+            min: (peak: any) => (peak.shape?.fwhm ?? 0) / 2,
+            max: (peak: any) => (peak.shape?.fwhm ?? 0) * 2,
+          },
+          mu: { optimize: false },
+          x: { optimize: true },
+          y: { optimize: true },
+        },
+      },
+      {
+        optimization: {
+          kind: 'lm',
+          options: { maxIterations: 20, errorTolerance: 1e-8 },
+        },
+        parameters: {
+          fwhm: {
+            optimize: true,
+            min: (peak: any) => (peak.shape?.fwhm ?? 0) / 2,
+            max: (peak: any) => (peak.shape?.fwhm ?? 0) * 2,
+          },
+          mu: { optimize: true },
+          x: { optimize: true },
+          y: { optimize: true },
+        },
+      },
+    ],
   });
+
   return mapPeaks(spectrum.peaks.values.concat(newPeaks), spectrum, {
     checkIsExisting: false,
   });