ml-gsd - npm Package Compare versions

Comparing version 0.0.1 to 0.1.0

bower.json

 {
   "name": "ml-gsd",
-  "version": "0.0.1",
+  "version": "0.1.0",
   "description": "Global Spectra Deconvolution",
@@ -5,0 +5,0 @@ "keywords": [

package.json

 {
   "name": "ml-gsd",
-  "version": "0.0.1",
+  "version": "0.1.0",
   "description": "Global Spectra Deconvolution",
@@ -5,0 +5,0 @@ "main": "src/index.js",

README.md

 # global-spectral-deconvolution
+
+Global Spectra Deconvolution + Peak optimizer
+
+## Example
+``
+var CC = require('chemcalc');
+var Stat = require('ml-stat');
+var peakPicking = require("../src/index");
+
+
+var spectrum=CC.analyseMF("Cl2.Br2", {isotopomers:'arrayXXYY', fwhm:0.01, gaussianWidth: 11});
+var xy=spectrum.arrayXXYY;
+var x=xy[0];
+var y=xy[1];
+//Just a fake noiseLevel
+var noiseLevel=Stat.array.median(y.filter(function(a) {return (a>0)}))*3;
+
+var result=peakPicking.gsd(x, y,  {noiseLevel: noiseLevel, minMaxRatio:0, broadRatio:0,smoothY:false});
+result = peakPicking.optimize(result,x,y,1,"gaussian");`
+```

src/optimize.js

@@ -7,4 +7,2 @@ /**
 function sampleFunction(from, to, x, y, lastIndex){
-    //console.log(from+" "+to);
-    //console.log(lastIndex+" "+x[lastIndex[0]]);
     var nbPoints = x.length;
@@ -14,12 +12,15 @@ var sampleX = [];
     var direction = Math.sign(x[1]-x[0]);//Direction of the derivative
-    var delta = (to-from)/2;
+    if(direction==-1){
+        lastIndex[0]= x.length-1;
+    }
+
+    var delta = Math.abs(to-from)/2;
     var mid = (from+to)/2;
     var stop = false;
     var index = lastIndex[0];
-    while(!stop&&index<nbPoints){
+    while(!stop&&index<nbPoints&&index>=0){
         if(Math.abs(x[index]-mid)<=delta){
             sampleX.push(x[index]);
             sampleY.push(y[index]);
-            index++;
-
+            index+=direction;
         }
@@ -29,5 +30,5 @@ //It is outside the range.
 
-            if(Math.sign(mid-x[index])==direction){
+            if(Math.sign(mid-x[index])==1){
                 //We'll reach the mid going in the current direction
-                index++;
+                index+=direction;
             }
@@ -52,5 +53,3 @@ else{
         factor = 1.17741;//From https://en.wikipedia.org/wiki/Gaussian_function#Properties
-    //console.log(x[0]+" "+x[1]);
     for(i=0;i<groups.length;i++){
-        //console.log(peakList[i]);
         var peaks = groups[i].group;
@@ -60,2 +59,3 @@ if(peaks.length>1){
             //console.log("Pending group of overlaped peaks "+peaks.length);
+            //console.log("here1");
             //console.log(groups[i].limits);
@@ -76,4 +76,5 @@ var sampling = sampleFunction(groups[i].limits[0]-groups[i].limits[1],groups[i].limits[0]+groups[i].limits[1],x,y,lastIndex);
                 }
+                //console.log(optPeak);
                 for(j=0;j<optPeaks.length;j++){
-                    result.push({x:optPeaks[j][0],y:optPeaks[j][1],width:optPeaks[j][2]*factor});
+                    result.push({x:optPeaks[j][0][0],y:optPeaks[j][1][0],width:optPeaks[j][2][0]*factor});
                 }
@@ -87,3 +88,4 @@ }
                 peaks.x+n*peaks.width,x,y,lastIndex);
-            //console.log(sampling);
+            //console.log("here2");
+            //console.log(groups[i].limits);
             if(sampling[0].length>5){
@@ -102,3 +104,4 @@ var error = peaks.width/1000;
                 }
-                result.push({x:optPeak[0],y:optPeak[1],width:optPeak[2]*factor}); // From https://en.wikipedia.org/wiki/Gaussian_function#Properties}
+                //console.log(optPeak);
+                result.push({x:optPeak[0][0],y:optPeak[1][0],width:optPeak[2][0]*factor}); // From https://en.wikipedia.org/wiki/Gaussian_function#Properties}
             }
@@ -105,0 +108,0 @@ }

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Improved metrics

Total package byte prevSize

611696

increased by0.12%

Lines of code

4953

increased by0.06%

Number of lines in readme file

22

increased by1000%

Number of high supply chain risk alerts

0

decreased by-100%

Worsened metrics

Number of medium supply chain risk alerts

1

increased byInfinity%

No dependency changes