nmr-processing 4.0.0 → 5.0.0

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Files changed (9) hide show
  1. package/CHANGELOG.md +11 -0
  2. package/lib/types/NMRSignal2D.d.ts +2 -4
  3. package/lib/xyz/xyzAutoPeaksPicking.js +4 -2
  4. package/lib/xyz/xyzAutoPeaksPicking.js.map +1 -1
  5. package/lib-esm/xyz/xyzAutoPeaksPicking.js +4 -2
  6. package/lib-esm/xyz/xyzAutoPeaksPicking.js.map +1 -1
  7. package/package.json +1 -1
  8. package/src/types/NMRSignal2D.ts +2 -4
  9. package/src/xyz/xyzAutoPeaksPicking.ts +4 -2
package/CHANGELOG.md CHANGED
@@ -1,5 +1,16 @@
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  # Changelog
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+ ## [5.0.0](https://www.github.com/cheminfo/nmr-processing/compare/v4.0.0...v5.0.0) (2021-11-26)
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+
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+
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+ ### ⚠ BREAKING CHANGES
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+
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+ * xyzAutoPeaksPicking change structure NMRSignal2D
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+
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+ ### Features
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+
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+ * xyzAutoPeaksPicking change structure NMRSignal2D ([bc5192f](https://www.github.com/cheminfo/nmr-processing/commit/bc5192f1155743c225b92353c2750519a8eaf1ab))
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+
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  ## [4.0.0](https://www.github.com/cheminfo/nmr-processing/compare/v3.4.1...v4.0.0) (2021-11-23)
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package/lib/types/NMRSignal2D.d.ts CHANGED
@@ -5,10 +5,8 @@ export interface Signal2DAxisData {
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  resolution?: number;
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  atoms?: number[];
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  diaIDs?: string[];
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- fromTo?: {
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- from: number;
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- to: number;
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- };
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+ from: number;
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+ to: number;
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  }
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  export interface NMRSignal2D {
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  x: Signal2DAxisData;
package/lib/xyz/xyzAutoPeaksPicking.js CHANGED
@@ -192,8 +192,10 @@ const createSignals2D = (peaks, options) => {
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  }
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  }
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  }
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- signal.x.fromTo = { from: minMax1[0], to: minMax1[1] };
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- signal.y.fromTo = { from: minMax2[0], to: minMax2[1] };
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+ signal.x.from = minMax1[0];
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+ signal.y.from = minMax2[0];
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+ signal.x.to = minMax1[1];
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+ signal.y.to = minMax2[1];
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  signal.x.delta /= sumZ;
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  signal.y.delta /= sumZ;
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  signal.peaks = peaks2D;
package/lib/xyz/xyzAutoPeaksPicking.js.map CHANGED
@@ -1 +1 @@
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- 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1
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{"version":3,"file":"xyzAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoPeaksPicking.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;AAAA,yCAAmC;AACnC,mEAAqD;AACrD,0EAA4D;AAC5D,gFAAoD;AAEpD,qEAAkE;AAClE,uDAAoD;AAEpD,2EAA6D;AAI7D,MAAM,WAAW,GAAG;IAClB,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;CAC5B,CAAC;AAkEF,SAAgB,mBAAmB,CACjC,WAAmB,EACnB,OAAmC;IAEnC,IAAI,EACF,SAAS,GAAG,EAAE,EACd,gBAAgB,GAAG,IAAI,EACvB,eAAe,GAAG,GAAG,EACrB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,EACnB,eAAe,GAAG,KAAK,EACvB,KAAK,GAAG,IAAI,EACZ,gBAAgB,GAAG,IAAI,EACvB,UAAU,GAAG,CAAC,EAAE,EAAE,EAAE,CAAC,EACrB,gBAAgB,GAAG,IAAI,EACvB,MAAM,EAAE,aAAa,GACtB,GAAG,OAAO,CAAC;IAEZ,IACE,CAAC,KAAK,CAAC,OAAO,CAAC,mBAAmB,CAAC;QACnC,CAAC,WAAW,CAAC,MAAM,CAAC,mBAAmB,CAAC,EACxC;QACA,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,eAAe,GAAG,eAAe,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,eAAe,CAAC,CAAC;IAExE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACvC,IAAI,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;IAExC,IAAI,YAAY,GAAG,SAAS,EAAE;QAC5B,WAAW,GAAG,OAAO,CAAC,WAAW,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,CAAC,CAAC;QACzD,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;QACnC,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;KACrC;IAED,IAAI,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAC7D,IAAI,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAE7D,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,YAAY,EAAE,WAAW,EAAE,EAAE;QACnE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,WAAW,CAAC,CAAC;QAC1C,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,QAAQ,EAAE,IAAI,EAAE,EAAE;YAC1C,IAAI,KAAK,GAAG,WAAW,GAAG,QAAQ,GAAG,IAAI,CAAC;YAC1C,YAAY,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;YAC/C,YAAY,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,8CAA8C;SACrF;KACF;IAED,MAAM,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC,IAAA,qBAAS,EAAC,aAAa,CAAC,CAAC,CAAC,CAAC,WAAW,CAAC;IAEtE,IAAI,kBAAkB,GAAG,gBAAgB;QACvC,CAAC,CAAC,WAAW,CAAC,GAAG,CAAC,YAAY,EAAE,MAAM,EAAE;YACpC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC;QACJ,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,YAAY,EAAE,MAAM,EAAE;YACvC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;IAEP,IAAI,QAAQ,GAAG,iBAAiB,CAAC,iBAAiB,CAAC,YAAY,EAAE;QAC/D,YAAY;QACZ,YAAY,EAAE,kBAAkB;QAChC,IAAI,EAAE,YAAY;QAClB,IAAI,EAAE,QAAQ;QACd,OAAO,EAAE,eAAe;KACzB,CAAC,CAAC;IAEH,IAAI,KAAK,EAAE;QACT,sEAAsE;QACtE,QAAQ,GAAG,aAAa,CAAC,KAAK,CAAC,QAAQ,EAAE,gBAAgB,CAAC,CAAC;KAC5D;IAED,IAAI,OAAO,GAAG,eAAe,CAAC,QAAQ,EAAE;QACtC,KAAK,EAAE,YAAY;QACnB,KAAK,EAAE,QAAQ;QACf,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,YAAY;QACZ,YAAY;QACZ,UAAU;QACV,MAAM;QACN,mBAAmB;QACnB,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,eAAe,EAAE;QACnB,OAAO,GAAG,aAAa,CAAC,eAAe,CAAC,OAAO,CAAC,CAAC;KAClD;IAED,OAAO,OAAO,CAAC;AACjB,CAAC;AA7FD,kDA6FC;AAsBD,MAAM,eAAe,GAAG,CAAC,KAAgB,EAAE,OAA+B,EAAE,EAAE;IAC5E,IAAI,EACF,KAAK,EACL,KAAK,EACL,YAAY,EACZ,YAAY,EACZ,mBAAmB,EACnB,UAAU,EACV,MAAM,EACN,gBAAgB,EAChB,IAAI,EACJ,IAAI,EACJ,IAAI,EACJ,IAAI,GACL,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE,QAAQ,CAAC,GAAG,MAAM,CAAC;IAClC,IAAI,CAAC,UAAU,EAAE,UAAU,CAAC,GAAG,UAAU,CAAC;IAC1C,IAAI,CAAC,iBAAiB,EAAE,iBAAiB,CAAC,GAAG,mBAAmB,CAAC;IAEjE,IAAI,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IACrC,IAAI,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAErC,IAAI,gBAAgB,EAAE;QACpB,KAAK,GAAG,IAAA,mCAAgB,EAAC,KAAK,EAAE;YAC9B,KAAK;YACL,YAAY;YACZ,YAAY;YACZ,IAAI;YACJ,IAAI;YACJ,IAAI;YACJ,IAAI;SACL,CAAC,CAAC;KACJ;IAED,KAAK,IAAI,CAAC,GAAG,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,IAAI,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;QACxB,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1C,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1C,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1C,KAAK,CAAC,CAAC,CAAC,CAA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package/lib-esm/xyz/xyzAutoPeaksPicking.js CHANGED
@@ -166,8 +166,10 @@ const createSignals2D = (peaks, options) => {
166
166
  }
167
167
  }
168
168
  }
169
- signal.x.fromTo = { from: minMax1[0], to: minMax1[1] };
170
- signal.y.fromTo = { from: minMax2[0], to: minMax2[1] };
169
+ signal.x.from = minMax1[0];
170
+ signal.y.from = minMax2[0];
171
+ signal.x.to = minMax1[1];
172
+ signal.y.to = minMax2[1];
171
173
  signal.x.delta /= sumZ;
172
174
  signal.y.delta /= sumZ;
173
175
  signal.peaks = peaks2D;
package/lib-esm/xyz/xyzAutoPeaksPicking.js.map CHANGED
@@ -1 +1 @@
1
- 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1
+ 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package/package.json CHANGED
@@ -1,6 +1,6 @@
1
1
  {
2
2
  "name": "nmr-processing",
3
- "version": "4.0.0",
3
+ "version": "5.0.0",
4
4
  "description": "Pure functions allowing to process NMR spectra.",
5
5
  "main": "./lib/index.js",
6
6
  "module": "./lib-esm/index.js",
package/src/types/NMRSignal2D.ts CHANGED
@@ -6,10 +6,8 @@ export interface Signal2DAxisData {
6
6
  resolution?: number;
7
7
  atoms?: number[];
8
8
  diaIDs?: string[];
9
- fromTo?: {
10
- from: number;
11
- to: number
12
- };
9
+ from: number;
10
+ to: number;
13
11
  }
14
12
  export interface NMRSignal2D {
15
13
  x: Signal2DAxisData;
package/src/xyz/xyzAutoPeaksPicking.ts CHANGED
@@ -309,8 +309,10 @@ const createSignals2D = (peaks: MPFPeak[], options: CreateSignals2DOptions) => {
309
309
  }
310
310
  }
311
311
 
312
- signal.x.fromTo = { from: minMax1[0], to: minMax1[1] };
313
- signal.y.fromTo = { from: minMax2[0], to: minMax2[1] };
312
+ signal.x.from = minMax1[0];
313
+ signal.y.from = minMax2[0];
314
+ signal.x.to = minMax1[1];
315
+ signal.y.to = minMax2[1];
314
316
  signal.x.delta /= sumZ;
315
317
  signal.y.delta /= sumZ;
316
318
  signal.peaks = peaks2D;