ml-gsd - npm Package Compare versions

Comparing version 9.0.2 to 9.0.3

lib-esm/gsd.d.ts

@@ -33,3 +33,3 @@ import type { DataXY } from 'cheminfo-types';
 }
-export interface IGSDOptions {
+export interface GSDOptions {
     noiseLevel?: number;
@@ -49,3 +49,3 @@ sgOptions?: {
 }
-export declare function gsd(data: DataXY, options?: IGSDOptions): Peak1D[];
+export declare function gsd(data: DataXY, options?: GSDOptions): Peak1D[];
 //# sourceMappingURL=gsd.d.ts.map

lib-esm/post/broadenPeaks.d.ts

@@ -7,3 +7,3 @@ import type { Peak1D } from '../gsd';
  */
-export interface IBroadenPeaksOptions {
+export interface BroadenPeaksOptions {
     /**
@@ -19,3 +19,3 @@ * @default 2
 }
-export declare function broadenPeaks(peakList: Peak1D[], options?: IBroadenPeaksOptions): Peak1D[];
+export declare function broadenPeaks(peakList: Peak1D[], options?: BroadenPeaksOptions): Peak1D[];
 //# sourceMappingURL=broadenPeaks.d.ts.map

lib-esm/post/joinBroadPeaks.d.ts

 import type { DataXY } from 'cheminfo-types';
 import type { Shape1D } from 'ml-peak-shape-generator';
-import type { IOptimizationOptions } from 'ml-spectra-fitting';
+import type { OptimizationOptions } from 'ml-spectra-fitting';
 import type { Peak1D } from '../gsd';
@@ -20,3 +20,3 @@ /**
 }
-export interface IJoinBroadPeaksOptions extends Partial<GetSoftMaskOptions> {
+export interface JoinBroadPeaksOptions extends Partial<GetSoftMaskOptions> {
     /**
@@ -34,7 +34,7 @@ * width limit to join peaks.
      */
-    optimization?: IOptimizationOptions;
+    optimization?: OptimizationOptions;
     broadMask?: boolean[];
 }
-export declare function joinBroadPeaks(data: DataXY, peakList: Peak1D[], options?: IJoinBroadPeaksOptions): Peak1D[];
+export declare function joinBroadPeaks(data: DataXY, peakList: Peak1D[], options?: JoinBroadPeaksOptions): Peak1D[];
 export {};
 //# sourceMappingURL=joinBroadPeaks.d.ts.map

lib-esm/post/optimizePeaks.d.ts

 import type { DataXY } from 'cheminfo-types';
 import type { Shape1D } from 'ml-peak-shape-generator';
-import type { IOptimizationOptions } from 'ml-spectra-fitting';
+import type { OptimizationOptions } from 'ml-spectra-fitting';
 import type { Peak1D } from '../gsd';
@@ -11,3 +11,3 @@ /**
  */
-export interface IOptimizePeaksOptions {
+export interface OptimizePeaksOptions {
     /**
@@ -30,5 +30,5 @@ * times of width to group peaks.
      */
-    optimization?: IOptimizationOptions;
+    optimization?: OptimizationOptions;
 }
-export declare function optimizePeaks(data: DataXY, peakList: Peak1D[], options?: IOptimizePeaksOptions): Peak1D[];
+export declare function optimizePeaks(data: DataXY, peakList: Peak1D[], options?: OptimizePeaksOptions): Peak1D[];
 //# sourceMappingURL=optimizePeaks.d.ts.map

lib/gsd.d.ts

@@ -33,3 +33,3 @@ import type { DataXY } from 'cheminfo-types';
 }
-export interface IGSDOptions {
+export interface GSDOptions {
     noiseLevel?: number;
@@ -49,3 +49,3 @@ sgOptions?: {
 }
-export declare function gsd(data: DataXY, options?: IGSDOptions): Peak1D[];
+export declare function gsd(data: DataXY, options?: GSDOptions): Peak1D[];
 //# sourceMappingURL=gsd.d.ts.map

lib/post/broadenPeaks.d.ts

@@ -7,3 +7,3 @@ import type { Peak1D } from '../gsd';
  */
-export interface IBroadenPeaksOptions {
+export interface BroadenPeaksOptions {
     /**
@@ -19,3 +19,3 @@ * @default 2
 }
-export declare function broadenPeaks(peakList: Peak1D[], options?: IBroadenPeaksOptions): Peak1D[];
+export declare function broadenPeaks(peakList: Peak1D[], options?: BroadenPeaksOptions): Peak1D[];
 //# sourceMappingURL=broadenPeaks.d.ts.map

lib/post/joinBroadPeaks.d.ts

 import type { DataXY } from 'cheminfo-types';
 import type { Shape1D } from 'ml-peak-shape-generator';
-import type { IOptimizationOptions } from 'ml-spectra-fitting';
+import type { OptimizationOptions } from 'ml-spectra-fitting';
 import type { Peak1D } from '../gsd';
@@ -20,3 +20,3 @@ /**
 }
-export interface IJoinBroadPeaksOptions extends Partial<GetSoftMaskOptions> {
+export interface JoinBroadPeaksOptions extends Partial<GetSoftMaskOptions> {
     /**
@@ -34,7 +34,7 @@ * width limit to join peaks.
      */
-    optimization?: IOptimizationOptions;
+    optimization?: OptimizationOptions;
     broadMask?: boolean[];
 }
-export declare function joinBroadPeaks(data: DataXY, peakList: Peak1D[], options?: IJoinBroadPeaksOptions): Peak1D[];
+export declare function joinBroadPeaks(data: DataXY, peakList: Peak1D[], options?: JoinBroadPeaksOptions): Peak1D[];
 export {};
 //# sourceMappingURL=joinBroadPeaks.d.ts.map

lib/post/optimizePeaks.d.ts

 import type { DataXY } from 'cheminfo-types';
 import type { Shape1D } from 'ml-peak-shape-generator';
-import type { IOptimizationOptions } from 'ml-spectra-fitting';
+import type { OptimizationOptions } from 'ml-spectra-fitting';
 import type { Peak1D } from '../gsd';
@@ -11,3 +11,3 @@ /**
  */
-export interface IOptimizePeaksOptions {
+export interface OptimizePeaksOptions {
     /**
@@ -30,5 +30,5 @@ * times of width to group peaks.
      */
-    optimization?: IOptimizationOptions;
+    optimization?: OptimizationOptions;
 }
-export declare function optimizePeaks(data: DataXY, peakList: Peak1D[], options?: IOptimizePeaksOptions): Peak1D[];
+export declare function optimizePeaks(data: DataXY, peakList: Peak1D[], options?: OptimizePeaksOptions): Peak1D[];
 //# sourceMappingURL=optimizePeaks.d.ts.map

package.json

 {
   "name": "ml-gsd",
-  "version": "9.0.2",
+  "version": "9.0.3",
   "description": "Global Spectra Deconvolution",
@@ -68,3 +68,3 @@ "main": "./lib/index.js",
     "esm": "^3.2.25",
-    "jest": "^27.3.1",
+    "jest": "^27.4.2",
     "jest-matcher-deep-close-to": "^3.0.2",
@@ -85,5 +85,5 @@ "mf-global": "^1.4.7",
     "ml-savitzky-golay-generalized": "2.0.3",
-    "ml-spectra-fitting": "^3.0.1",
+    "ml-spectra-fitting": "^3.0.2",
     "ml-spectra-processing": "^6.8.0"
   }
 }

README.md

@@ -10,5 +10,5 @@ # global-spectral-deconvolution
 
-`gsd`is using an algorithm that is searching for inflection points to determine the position of peaks and the width of the peaks are between the 2 inflection points. The result of GSD yield to an array of object containing {x, y and width}. However this width is based on the inflection point and may be different from the 'fwhm' (Full Width Half Maximum).
+`gsd`is using an algorithm that is searching for inflection points to determine the position of peaks and the width of the peaks are between the 2 inflection points. The result of GSD yield to an array of object containing {x, y fwhm and width}. However this width is based on the inflection point and may be different from the 'fwhm' (Full Width Half Maximum).
 
-The second algorithm (`optimizePeaks`) will optimize the width as a FWHM to match the original peak. After optimization the width with therefore be always FWHM whichever is the function used.
+The second algorithm (`optimizePeaks`) will optimize the width and FWHM to match the original peak.
 
@@ -23,6 +23,2 @@ ## [API documentation](http://mljs.github.io/global-spectral-deconvolution/)
 
-#### broadRatio=0.00 (0-1)
-
-If `broadRatio` is higher than 0, then all the peaks which second derivative smaller than `broadRatio * maxAbsSecondDerivative` will be marked with the soft mask equal to true.
-
 #### noiseLevel=0 (-inf, inf)
@@ -65,2 +61,6 @@
 
+#### broadRatio=0.00 (0-1)
+
+If `broadRatio` is higher than 0, then all the peaks which second derivative smaller than `broadRatio * maxAbsSecondDerivative` will be marked with the soft mask equal to true.
+
 ### GSD.optimizePeaks
@@ -85,7 +85,7 @@
 });
-console.log(peaks); // array of peaks {x,y,width}, width = distance between inflection points
+console.log(peaks); // array of peaks {x, y, width, fwhw}, width = distance between inflection points
 // GSD
 
 let optimized = optimizePeaks(data, peaks);
-console.log(optimized); // array of peaks {x,y,width}, width = FWHM
+console.log(optimized); // array of peaks {x, y, width, fwhm}.
 ```
@@ -92,0 +92,0 @@

src/gsd.ts

@@ -41,3 +41,3 @@ import type { DataXY, DoubleArray } from 'cheminfo-types';
 
-export interface IGSDOptions {
+export interface GSDOptions {
   noiseLevel?: number;
@@ -58,3 +58,3 @@ sgOptions?: {
 
-export function gsd(data: DataXY, options: IGSDOptions = {}): Peak1D[] {
+export function gsd(data: DataXY, options: GSDOptions = {}): Peak1D[] {
   let {
@@ -61,0 +61,0 @@ noiseLevel,

src/post/broadenPeaks.ts

@@ -8,3 +8,3 @@ import type { Peak1D } from '../gsd';
  */
-export interface IBroadenPeaksOptions {
+export interface BroadenPeaksOptions {
   /**
@@ -27,3 +27,3 @@ * @default 2
   peakList: Peak1D[],
-  options: IBroadenPeaksOptions = {},
+  options: BroadenPeaksOptions = {},
 ): Peak1D[] {
@@ -30,0 +30,0 @@ const { factor = 2, overlap = false } = options;

src/post/joinBroadPeaks.ts

@@ -5,3 +5,3 @@ import type { DataXY } from 'cheminfo-types';
 import { optimize } from 'ml-spectra-fitting';
-import type { IOptimizationOptions } from 'ml-spectra-fitting';
+import type { OptimizationOptions } from 'ml-spectra-fitting';
 import { xFindClosestIndex } from 'ml-spectra-processing';
@@ -28,3 +28,3 @@
 
-export interface IJoinBroadPeaksOptions extends Partial<GetSoftMaskOptions> {
+export interface JoinBroadPeaksOptions extends Partial<GetSoftMaskOptions> {
   /**
@@ -42,3 +42,3 @@ * width limit to join peaks.
    */
-  optimization?: IOptimizationOptions;
+  optimization?: OptimizationOptions;
   broadMask?: boolean[];
@@ -50,3 +50,3 @@ }
   peakList: Peak1D[],
-  options: IJoinBroadPeaksOptions = {},
+  options: JoinBroadPeaksOptions = {},
 ): Peak1D[] {
@@ -53,0 +53,0 @@ let {

src/post/optimizePeaks.ts

@@ -5,3 +5,3 @@ import type { DataXY } from 'cheminfo-types';
 import { optimize } from 'ml-spectra-fitting';
-import type { IOptimizationOptions } from 'ml-spectra-fitting';
+import type { OptimizationOptions } from 'ml-spectra-fitting';
 import { xGetFromToIndex } from 'ml-spectra-processing';
@@ -19,3 +19,3 @@
  */
-export interface IOptimizePeaksOptions {
+export interface OptimizePeaksOptions {
   /**
@@ -38,3 +38,3 @@ * times of width to group peaks.
    */
-  optimization?: IOptimizationOptions;
+  optimization?: OptimizationOptions;
 }
@@ -45,3 +45,3 @@
   peakList: Peak1D[],
-  options: IOptimizePeaksOptions = {},
+  options: OptimizePeaksOptions = {},
 ): Peak1D[] {
@@ -60,3 +60,3 @@ const {
     },
-  }: IOptimizePeaksOptions = options;
+  }: OptimizePeaksOptions = options;
 
@@ -63,0 +63,0 @@ if (data.x[0] > data.x[1]) {

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Dependency changes

• Updatedml-spectra-fitting@^3.0.2