nmr-processing - npm Package Compare versions

Comparing version 2.3.4 to 2.4.0

CHANGELOG.md

 # Changelog
 
+## [2.4.0](https://www.github.com/cheminfo/nmr-processing/compare/v2.3.4...v2.4.0) (2021-08-11)
+
+
+### Features
+
+* update ml-peak-shape-generator to 2.0.1 ([340e27f](https://www.github.com/cheminfo/nmr-processing/commit/340e27f57e88022c0f3b11cdec9c36543e224981))
+* update spectrum-generator to 5.0.0 ([73df6d1](https://www.github.com/cheminfo/nmr-processing/commit/73df6d189a433ae37fbc5389c058acf9bb6a0d67))
+
+
+### Bug Fixes
+
+* use plural name for signals in zones, add peaks to each signal ([2a80102](https://www.github.com/cheminfo/nmr-processing/commit/2a801024dffc325503562bd01f0d5867b9774bf3))
+
 ### [2.3.4](https://www.github.com/cheminfo/nmr-processing/compare/v2.3.3...v2.3.4) (2021-08-03)
@@ -4,0 +17,0 @@

package.json

 {
   "name": "nmr-processing",
-  "version": "2.3.4",
+  "version": "2.4.0",
   "description": "",
@@ -44,6 +44,6 @@ "main": "lib/index.js",
   "devDependencies": {
-    "@babel/plugin-transform-modules-commonjs": "^7.14.5",
+    "@babel/plugin-transform-modules-commonjs": "^7.15.0",
     "@types/jest": "^26.0.24",
     "cheminfo-build": "^1.1.11",
-    "eslint": "^7.31.0",
+    "eslint": "^7.32.0",
     "eslint-config-cheminfo": "^5.2.4",
@@ -56,5 +56,5 @@ "esm": "^3.2.25",
     "nmr-xy-testdata": "^0.2.1",
-    "openchemlib": "^7.4.0",
+    "openchemlib": "^7.4.1",
     "prettier": "^2.3.2",
-    "rollup": "^2.54.0"
+    "rollup": "^2.56.0"
   },
@@ -76,9 +76,9 @@ "dependencies": {
     "ml-matrix-peaks-finder": "^1.0.0",
-    "ml-peak-shape-generator": "^1.0.0",
+    "ml-peak-shape-generator": "^2.0.1",
     "ml-simple-clustering": "^0.1.0",
     "ml-sparse-matrix": "^2.1.0",
     "ml-spectra-processing": "^6.8.0",
-    "openchemlib-utils": "^1.2.0",
-    "spectrum-generator": "^4.7.1"
+    "openchemlib-utils": "^1.5.0",
+    "spectrum-generator": "^5.0.0"
   }
 }

src/prediction/utils/getFilteredIDiaIDs.js

@@ -44,2 +44,2 @@ import {
   return toReturn;
-}
+}

src/prediction/utils/predict2D.js

@@ -10,3 +10,2 @@ import { agnes } from 'ml-hclust';
 
-
 /**
@@ -120,3 +119,3 @@ * Generate the correlation bidimensional nmr peaks based on the number of bonds between a pair of atoms
     diaIDs: spectra.x.diaIDs,
-    nucleus: getNucleus({from, to}),
+    nucleus: getNucleus({ from, to }),
     joinedSignals,
@@ -192,3 +191,12 @@ signals: splitSignals(joinedSignals),
       for (const index of child.indices()) {
-        signal.push(signals[index]);
+        signal.push({
+          ...signals[index],
+          peaks: [
+            {
+              x: signals[index].x.delta,
+              y: signals[index].y.delta,
+              z: 1,
+            },
+          ],
+        });
       }
@@ -199,3 +207,3 @@ }
       ...fromTo(signal, { joinDistance, from, to }),
-      signal,
+      signals: signal,
     });
@@ -202,0 +210,0 @@ }

src/signals/signalsJoin.js

@@ -64,5 +64,5 @@ import mean from 'ml-array-mean';
       atomIDs: group
-      .map((item) => item.atomIDs)
-      .flat()
-      .filter((item) => item),
+        .map((item) => item.atomIDs)
+        .flat()
+        .filter((item) => item),
       js,
@@ -69,0 +69,0 @@ };

src/signals/simulation/signalsToSpinSystem.js

@@ -1,2 +0,2 @@
-import Matrix from 'ml-matrix';
+import { Matrix } from 'ml-matrix';
 import simpleClustering from 'ml-simple-clustering';
@@ -3,0 +3,0 @@

src/signals/simulation/splitSpinSystem.js

 import { agnes } from 'ml-hclust';
-import Matrix from 'ml-matrix';
+import { Matrix } from 'ml-matrix';
 
@@ -4,0 +4,0 @@ export function splitSpinSystem(spinSystem, options = {}) {

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Improved metrics

Total package byte prevSize

380493

increased by0.24%

Lines of code

13562

increased by0.13%

Dependency changes

• + Addedspectrum-generator@5.4.1(transitive)

• - Removedspectrum-generator@4.8.1(transitive)

• Updatedml-peak-shape-generator@^2.0.1

• Updatedopenchemlib-utils@^1.5.0

• Updatedspectrum-generator@^5.0.0