nmr-processing - npm Package Compare versions

Comparing version 0.4.0 to 0.5.0

CHANGELOG.md

 # Changelog
 
+## [0.5.0](https://www.github.com/cheminfo/nmr-processing/compare/v0.4.0...v0.5.0) (2020-12-16)
+
+
+### Features
+
+* by default filter solvent and impurity in rangesToACS ([319e595](https://www.github.com/cheminfo/nmr-processing/commit/319e595462a17c834699249dea8757bd87008dca))
+
 ## [0.4.0](https://www.github.com/cheminfo/nmr-processing/compare/v0.3.1...v0.4.0) (2020-11-16)
@@ -4,0 +11,0 @@

package.json

 {
   "name": "nmr-processing",
-  "version": "0.4.0",
+  "version": "0.5.0",
   "description": "",
@@ -43,24 +43,24 @@ "main": "lib/index.js",
     "@babel/plugin-transform-modules-commonjs": "^7.12.1",
-    "@types/jest": "^26.0.15",
+    "@types/jest": "^26.0.19",
     "cheminfo-build": "^1.1.8",
-    "eslint": "^7.12.1",
+    "eslint": "^7.15.0",
     "eslint-config-cheminfo": "^5.2.2",
     "eslint-plugin-import": "^2.22.1",
-    "eslint-plugin-jest": "^24.1.0",
-    "eslint-plugin-prettier": "^3.1.4",
+    "eslint-plugin-jest": "^24.1.3",
+    "eslint-plugin-prettier": "^3.3.0",
     "esm": "^3.2.25",
-    "jest": "^26.6.1",
+    "jest": "^26.6.3",
     "jest-matcher-deep-close-to": "^2.0.1",
     "ml-array-median": "^1.1.4",
     "nmr-xy-testdata": "^0.2.1",
-    "prettier": "^2.1.2",
-    "rollup": "^2.32.1"
+    "prettier": "^2.2.1",
+    "rollup": "^2.35.1"
   },
   "dependencies": {
-    "ml-gsd": "^6.1.1",
+    "ml-gsd": "^6.3.0",
     "ml-matrix-convolution": "^0.5.2",
     "ml-matrix-peaks-finder": "^0.3.2",
     "ml-simple-clustering": "^0.1.0",
-    "ml-spectra-processing": "^4.5.1"
+    "ml-spectra-processing": "^4.10.0"
   }
 }

src/ranges/rangesToACS.js

@@ -25,2 +25,12 @@ import { signalJoinCouplings } from '../signal/signalJoinCouplings';
 
+/**
+ *
+ * @param {array} ranges
+ * @param {object} [options={}]
+ * @param {boolean} [options.filter=true] remove annotated signals as solvent and impurities
+ * @param {number} [options.nucleus]
+ * @param {number} [options.nbDecimalDelta] default value depends of nucleus
+ * @param {number} [options.nbDecimalJ] default value depends of nucleus
+ * @param {number} [options.observedFrequency] default value depends of nucleus 1H: 400MHz
+ */
 export function rangesToACS(ranges, options = {}) {
@@ -57,2 +67,3 @@ if (!options.nucleus) options.nucleus = '1H';
   for (let range of ranges) {
+    if (uselessKind(range.kind, options.filter)) continue;
     pushDelta(range, acsRanges, options);
@@ -88,2 +99,9 @@ }
   let fromTo = [range.from, range.to];
+
+  if (Array.isArray(range.signal)) {
+    range.signal = range.signal.filter(
+      (signal) => !uselessKind(signal.kind, options.filter),
+    );
+  }
+
   if (Array.isArray(range.signal) && range.signal.length > 0) {
@@ -227,1 +245,7 @@ let signals = range.signal;
 }
+
+function uselessKind(kind = '', filter = true) {
+  kind = kind.toLowerCase();
+  if (filter && (kind === 'impurity' || kind === 'solvent')) return true;
+  return false;
+}

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Improved metrics

Total package byte prevSize

244476

increased by0.79%

Lines of code

10128

increased by0.42%

Dependency changes

• Updatedml-gsd@^6.3.0

• Updatedml-spectra-processing@^4.10.0