nmr-processing 9.1.0-pre.1663616845 → 9.1.0-pre.1663857509

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
Files changed (16) hide show
  1. package/lib/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
  2. package/lib/signals/optimization/directOptimization.js +0 -1
  3. package/lib/signals/optimization/directOptimization.js.map +1 -1
  4. package/lib/xy/xyAutoPeaksPicking.d.ts +2 -2
  5. package/lib/xy/xyAutoPeaksPicking.js +2 -2
  6. package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
  7. package/lib-esm/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
  8. package/lib-esm/signals/optimization/directOptimization.js +0 -1
  9. package/lib-esm/signals/optimization/directOptimization.js.map +1 -1
  10. package/lib-esm/xy/xyAutoPeaksPicking.js +3 -3
  11. package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
  12. package/package.json +2 -2
  13. package/src/assignment/utils/getAssignment/buildAssignments.ts +1 -1
  14. package/src/signals/optimization/directOptimization.ts +0 -2
  15. package/src/signals/optimization/ml-direct.d.ts +1 -0
  16. package/src/xy/xyAutoPeaksPicking.ts +10 -6
package/lib/assignment/utils/getAssignment/buildAssignments.js.map CHANGED
@@ -1 +1 @@
1
- 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package/lib/signals/optimization/directOptimization.js CHANGED
@@ -5,7 +5,6 @@ var __importDefault = (this && this.__importDefault) || function (mod) {
5
5
  Object.defineProperty(exports, "__esModule", { value: true });
6
6
  exports.directOptimization = void 0;
7
7
  const ml_direct_1 = __importDefault(require("ml-direct"));
8
- module.exports = { directOptimization };
9
8
  function directOptimization(data, sumOfShapes, options) {
10
9
  const { minValues, maxValues, directOptions = {} } = options;
11
10
  const objectiveFunction = getObjectiveFunction(data, sumOfShapes);
package/lib/signals/optimization/directOptimization.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"directOptimization.js","sourceRoot":"","sources":["../../../src/signals/optimization/directOptimization.ts"],"names":[],"mappings":";;;;;;AACA,0DAA+B;AAI/B,MAAM,CAAC,OAAO,GAAG,EAAE,kBAAkB,EAAE,CAAC;AAgBxC,SAAgB,kBAAkB,CAChC,IAAY,EACZ,WAAwB,EACxB,OAAkC;IAElC,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,aAAa,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IAC7D,MAAM,iBAAiB,GAAG,oBAAoB,CAAC,IAAI,EAAE,WAAW,CAAC,CAAC;IAClE,MAAM,MAAM,GAAG,IAAA,mBAAM,EAAC,iBAAiB,EAAE,SAAS,EAAE,SAAS,EAAE,aAAa,CAAC,CAAC;IAE9E,MAAM,EAAE,MAAM,EAAE,GAAG,MAAM,CAAC;IAE1B,OAAO;QACL,KAAK,EAAE,MAAM,CAAC,gBAAgB;QAC9B,UAAU,EAAE,MAAM,CAAC,UAAU;QAC7B,eAAe,EAAE,MAAM,CAAC,CAAC,CAAC;KAC3B,CAAC;AACJ,CAAC;AAhBD,gDAgBC;AAED,SAAS,oBAAoB,CAAC,IAAY,EAAE,WAAwB;IAClE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IACtB,MAAM,QAAQ,GAAG,CAAC,CAAC,MAAM,CAAC;IAC1B,OAAO,CAAC,UAAoB,EAAE,EAAE;QAC9B,MAAM,GAAG,GAAG,WAAW,CAAC,UAAU,CAAC,CAAC;QACpC,IAAI,KAAK,GAAG,CAAC,CAAC;QACd,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,KAAK,IAAI,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;SACxC;QACD,OAAO,KAAK,CAAC;IACf,CAAC,CAAC;AACJ,CAAC"}
1
+ {"version":3,"file":"directOptimization.js","sourceRoot":"","sources":["../../../src/signals/optimization/directOptimization.ts"],"names":[],"mappings":";;;;;;AACA,0DAA+B;AAkB/B,SAAgB,kBAAkB,CAChC,IAAY,EACZ,WAAwB,EACxB,OAAkC;IAElC,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,aAAa,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IAC7D,MAAM,iBAAiB,GAAG,oBAAoB,CAAC,IAAI,EAAE,WAAW,CAAC,CAAC;IAClE,MAAM,MAAM,GAAG,IAAA,mBAAM,EAAC,iBAAiB,EAAE,SAAS,EAAE,SAAS,EAAE,aAAa,CAAC,CAAC;IAE9E,MAAM,EAAE,MAAM,EAAE,GAAG,MAAM,CAAC;IAE1B,OAAO;QACL,KAAK,EAAE,MAAM,CAAC,gBAAgB;QAC9B,UAAU,EAAE,MAAM,CAAC,UAAU;QAC7B,eAAe,EAAE,MAAM,CAAC,CAAC,CAAC;KAC3B,CAAC;AACJ,CAAC;AAhBD,gDAgBC;AAED,SAAS,oBAAoB,CAAC,IAAY,EAAE,WAAwB;IAClE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IACtB,MAAM,QAAQ,GAAG,CAAC,CAAC,MAAM,CAAC;IAC1B,OAAO,CAAC,UAAoB,EAAE,EAAE;QAC9B,MAAM,GAAG,GAAG,WAAW,CAAC,UAAU,CAAC,CAAC;QACpC,IAAI,KAAK,GAAG,CAAC,CAAC;QACd,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,KAAK,IAAI,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;SACxC;QACD,OAAO,KAAK,CAAC;IACf,CAAC,CAAC;AACJ,CAAC"}
package/lib/xy/xyAutoPeaksPicking.d.ts CHANGED
@@ -42,5 +42,5 @@ export interface OptionsXYAutoPeaksPicking extends Partial<GetPeakListOptions> {
42
42
  */
43
43
  frequency: number;
44
44
  }
45
- export declare type NMRPeak1DWithID = MakeMandatory<NMRPeak1D, 'id'>;
46
- export declare function xyAutoPeaksPicking(data: DataXY, options: OptionsXYAutoPeaksPicking): NMRPeak1DWithID[];
45
+ export declare type NMRPeak1DWithShapeID = MakeMandatory<NMRPeak1D, 'id' | 'shape'>;
46
+ export declare function xyAutoPeaksPicking(data: DataXY, options: OptionsXYAutoPeaksPicking): NMRPeak1DWithShapeID[];
package/lib/xy/xyAutoPeaksPicking.js CHANGED
@@ -56,8 +56,7 @@ function getNegativePeaks(data, cutOff, getPeakOptions) {
56
56
  }
57
57
  function getPeakList(data, options) {
58
58
  const { shape, frequency, broadWidth, optimize, maxCriteria, factorLimits, sgOptions, minMaxRatio, broadRatio, noiseLevel, smoothY, optimization, realTopDetection, } = options;
59
- let peakList = (0, ml_gsd_1.gsd)(data, {
60
- shape,
59
+ const peaks = (0, ml_gsd_1.gsd)(data, {
61
60
  sgOptions,
62
61
  maxCriteria,
63
62
  minMaxRatio,
@@ -65,6 +64,7 @@ function getPeakList(data, options) {
65
64
  smoothY,
66
65
  realTopDetection,
67
66
  });
67
+ const peakList = (0, ml_gsd_1.setShape)(peaks, { output: peaks, shape });
68
68
  const newPeaks = broadWidth
69
69
  ? (0, ml_gsd_1.joinBroadPeaks)(peakList, {
70
70
  broadRatio,
package/lib/xy/xyAutoPeaksPicking.js.map CHANGED
@@ -1 +1 @@
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package/lib-esm/assignment/utils/getAssignment/buildAssignments.js.map CHANGED
@@ -1 +1 @@
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package/lib-esm/signals/optimization/directOptimization.js CHANGED
@@ -1,5 +1,4 @@
1
1
  import direct from 'ml-direct';
2
- module.exports = { directOptimization };
3
2
  export function directOptimization(data, sumOfShapes, options) {
4
3
  const { minValues, maxValues, directOptions = {} } = options;
5
4
  const objectiveFunction = getObjectiveFunction(data, sumOfShapes);
package/lib-esm/signals/optimization/directOptimization.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"directOptimization.js","sourceRoot":"","sources":["../../../src/signals/optimization/directOptimization.ts"],"names":[],"mappings":"AACA,OAAO,MAAM,MAAM,WAAW,CAAC;AAI/B,MAAM,CAAC,OAAO,GAAG,EAAE,kBAAkB,EAAE,CAAC;AAgBxC,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,WAAwB,EACxB,OAAkC;IAElC,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,aAAa,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IAC7D,MAAM,iBAAiB,GAAG,oBAAoB,CAAC,IAAI,EAAE,WAAW,CAAC,CAAC;IAClE,MAAM,MAAM,GAAG,MAAM,CAAC,iBAAiB,EAAE,SAAS,EAAE,SAAS,EAAE,aAAa,CAAC,CAAC;IAE9E,MAAM,EAAE,MAAM,EAAE,GAAG,MAAM,CAAC;IAE1B,OAAO;QACL,KAAK,EAAE,MAAM,CAAC,gBAAgB;QAC9B,UAAU,EAAE,MAAM,CAAC,UAAU;QAC7B,eAAe,EAAE,MAAM,CAAC,CAAC,CAAC;KAC3B,CAAC;AACJ,CAAC;AAED,SAAS,oBAAoB,CAAC,IAAY,EAAE,WAAwB;IAClE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IACtB,MAAM,QAAQ,GAAG,CAAC,CAAC,MAAM,CAAC;IAC1B,OAAO,CAAC,UAAoB,EAAE,EAAE;QAC9B,MAAM,GAAG,GAAG,WAAW,CAAC,UAAU,CAAC,CAAC;QACpC,IAAI,KAAK,GAAG,CAAC,CAAC;QACd,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,KAAK,IAAI,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;SACxC;QACD,OAAO,KAAK,CAAC;IACf,CAAC,CAAC;AACJ,CAAC"}
1
+ {"version":3,"file":"directOptimization.js","sourceRoot":"","sources":["../../../src/signals/optimization/directOptimization.ts"],"names":[],"mappings":"AACA,OAAO,MAAM,MAAM,WAAW,CAAC;AAkB/B,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,WAAwB,EACxB,OAAkC;IAElC,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,aAAa,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IAC7D,MAAM,iBAAiB,GAAG,oBAAoB,CAAC,IAAI,EAAE,WAAW,CAAC,CAAC;IAClE,MAAM,MAAM,GAAG,MAAM,CAAC,iBAAiB,EAAE,SAAS,EAAE,SAAS,EAAE,aAAa,CAAC,CAAC;IAE9E,MAAM,EAAE,MAAM,EAAE,GAAG,MAAM,CAAC;IAE1B,OAAO;QACL,KAAK,EAAE,MAAM,CAAC,gBAAgB;QAC9B,UAAU,EAAE,MAAM,CAAC,UAAU;QAC7B,eAAe,EAAE,MAAM,CAAC,CAAC,CAAC;KAC3B,CAAC;AACJ,CAAC;AAED,SAAS,oBAAoB,CAAC,IAAY,EAAE,WAAwB;IAClE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IACtB,MAAM,QAAQ,GAAG,CAAC,CAAC,MAAM,CAAC;IAC1B,OAAO,CAAC,UAAoB,EAAE,EAAE;QAC9B,MAAM,GAAG,GAAG,WAAW,CAAC,UAAU,CAAC,CAAC;QACpC,IAAI,KAAK,GAAG,CAAC,CAAC;QACd,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,KAAK,IAAI,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;SACxC;QACD,OAAO,KAAK,CAAC;IACf,CAAC,CAAC;AACJ,CAAC"}
package/lib-esm/xy/xyAutoPeaksPicking.js CHANGED
@@ -1,4 +1,4 @@
1
- import { gsd, optimizePeaks, joinBroadPeaks, } from 'ml-gsd';
1
+ import { gsd, optimizePeaks, joinBroadPeaks, setShape, } from 'ml-gsd';
2
2
  import { xyExtract, xNoiseSanPlot, xAbsoluteMedian, } from 'ml-spectra-processing';
3
3
  import { convertWidthToHz } from '../peaks/util/convertWidthToHz';
4
4
  export function xyAutoPeaksPicking(data, options) {
@@ -52,8 +52,7 @@ function getNegativePeaks(data, cutOff, getPeakOptions) {
52
52
  }
53
53
  function getPeakList(data, options) {
54
54
  const { shape, frequency, broadWidth, optimize, maxCriteria, factorLimits, sgOptions, minMaxRatio, broadRatio, noiseLevel, smoothY, optimization, realTopDetection, } = options;
55
- let peakList = gsd(data, {
56
- shape,
55
+ const peaks = gsd(data, {
57
56
  sgOptions,
58
57
  maxCriteria,
59
58
  minMaxRatio,
@@ -61,6 +60,7 @@ function getPeakList(data, options) {
61
60
  smoothY,
62
61
  realTopDetection,
63
62
  });
63
+ const peakList = setShape(peaks, { output: peaks, shape });
64
64
  const newPeaks = broadWidth
65
65
  ? joinBroadPeaks(peakList, {
66
66
  broadRatio,
package/lib-esm/xy/xyAutoPeaksPicking.js.map CHANGED
@@ -1 +1 @@
1
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1
+ {"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EACL,GAAG,EACH,aAAa,EACb,cAAc,EAMd,QAAQ,GACT,MAAM,QAAQ,CAAC;AAEhB,OAAO,EACL,SAAS,EACT,aAAa,EACb,eAAe,GAChB,MAAM,uBAAuB,CAAC;AAG/B,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AAgElE,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,OAAkC;IAElC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,SAAS,EACT,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,YAAY,GAAG,CAAC,EAChB,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,SAAS,GAAG,EAAE,EACd,SAAS,GAAG,UAAU,GACvB,GAAG,OAAO,CAAC;IAEZ,MAAM,EAAE,UAAU,GAAG,CAAC,EAAE,UAAU,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC;IAErD,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,UAAU;QAAE,OAAO,EAAE,CAAC;IAE1C,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,SAAS,CAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAuB;QACvC,KAAK;QACL,SAAS;QACT,UAAU;QACV,QAAQ;QACR,YAAY;QACZ,WAAW,EAAE,IAAI;QACjB,SAAS,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE;QACrC,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,QAAQ,SAAS,EAAE;QACjB,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;SAC1C;QACD,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC,CAAC;SACvD;QACD,KAAK,MAAM,CAAC,CAAC;YACX,OAAO;gBACL,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC;gBACpC,GAAG,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC;aAClD,CAAC;SACH;QACD,OAAO,CAAC,CAAC;YACP,MAAM,SAAS,GAAU,SAAS,CAAC;YACnC,4EAA4E;YAC5E,MAAM,KAAK,CAAC,wBAAwB,SAAS,EAAE,CAAC,CAAC;SAClD;KACF;AACH,CAAC;AAED,SAAS,gBAAgB,CACvB,IAAY,EACZ,MAA4B,EAC5B,cAAkC;IAElC,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;IAC5C,cAAc,CAAC,WAAW,GAAG,KAAK,CAAC;IACnC,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;AAC3C,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA2B;IAC5D,MAAM,EACJ,KAAK,EACL,SAAS,EACT,UAAU,EACV,QAAQ,EACR,WAAW,EACX,YAAY,EACZ,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,MAAM,KAAK,GAAG,GAAG,CAAC,IAAI,EAAE;QACtB,SAAS;QACT,WAAW;QACX,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,MAAM,QAAQ,GAAG,QAAQ,CAAC,KAAK,EAAE,EAAE,MAAM,EAAE,KAAK,EAAE,KAAK,EAAE,CAAC,CAAC;IAE3D,MAAM,QAAQ,GAAG,UAAU;QACzB,CAAC,CAAC,cAAc,CAAC,QAAQ,EAAE;YACvB,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC,GAAG,CAAC,oBAAoB,CAAC;QAC9B,CAAC,CAAC,QAAQ,CAAC,GAAG,CAAC,oBAAoB,CAAC,CAAC;IAEvC,OAAO,gBAAgB,CACrB,QAAQ;QACN,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE;YAC5B,KAAK;YACL,YAAY;YACZ,YAAY;SACb,CAAC,CAAC,GAAG,CAAC,oBAAoB,CAAC;QAC9B,CAAC,CAAC,QAAQ,EACZ,EAAE,SAAS,EAAE,CACd,CAAC;AACJ,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,eAAe,CAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC;AAED,SAAS,oBAAoB,CAC3B,IAAyC;IAEzC,MAAM,EAAE,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,KAAK,EAAE,GAAG,IAAI,CAAC;IACxC,OAAO;QACL,EAAE;QACF,CAAC;QACD,CAAC;QACD,KAAK;QACL,KAAK;KACN,CAAC;AACJ,CAAC"}
package/package.json CHANGED
@@ -1,6 +1,6 @@
1
1
  {
2
2
  "name": "nmr-processing",
3
- "version": "9.1.0-pre.1663616845",
3
+ "version": "9.1.0-pre.1663857509",
4
4
  "description": "Pure functions allowing to process NMR spectra.",
5
5
  "main": "./lib/index.js",
6
6
  "module": "./lib-esm/index.js",
@@ -65,7 +65,7 @@
65
65
  "ml-array-rescale": "^1.3.7",
66
66
  "ml-array-sum": "^1.1.6",
67
67
  "ml-direct": "^0.1.0",
68
- "ml-gsd": "^12.1.0",
68
+ "ml-gsd": "^12.1.2",
69
69
  "ml-hclust": "^3.1.0",
70
70
  "ml-levenberg-marquardt": "^4.1.0",
71
71
  "ml-matrix": "^6.10.2",
package/src/assignment/utils/getAssignment/buildAssignments.ts CHANGED
@@ -337,7 +337,7 @@ function initializePartials(
337
337
  }
338
338
 
339
339
  function fillPartial(nSources: number, value: string | null = null) {
340
- const partial: Array<string | null> = new Array(nSources);
340
+ const partial = new Array<string | null>(nSources);
341
341
  for (let i = 0; i < nSources; i++) {
342
342
  partial[i] = value;
343
343
  }
package/src/signals/optimization/directOptimization.ts CHANGED
@@ -3,8 +3,6 @@ import direct from 'ml-direct';
3
3
 
4
4
  import { SumOfShapes } from './getSumOfShapes';
5
5
 
6
- module.exports = { directOptimization };
7
-
8
6
  interface DirectOptions {
9
7
  iterations?: number;
10
8
  epsilon?: number;
package/src/signals/optimization/ml-direct.d.ts CHANGED
@@ -16,5 +16,6 @@ declare module 'ml-direct' {
16
16
  minFunctionValue: number;
17
17
  iterations: number;
18
18
  optima: number[][];
19
+ finalState: any;
19
20
  };
20
21
  }
package/src/xy/xyAutoPeaksPicking.ts CHANGED
@@ -8,7 +8,9 @@ import {
8
8
  OptimizePeaksOptions,
9
9
  JoinBroadPeaksOptions,
10
10
  GSDPeakOptimizedID,
11
+ setShape,
11
12
  } from 'ml-gsd';
13
+ import { Shape1D } from 'ml-peak-shape-generator';
12
14
  import {
13
15
  xyExtract,
14
16
  xNoiseSanPlot,
@@ -77,12 +79,13 @@ export interface OptionsXYAutoPeaksPicking extends Partial<GetPeakListOptions> {
77
79
  frequency: number;
78
80
  }
79
81
 
80
- export type NMRPeak1DWithID = MakeMandatory<NMRPeak1D, 'id'>;
82
+ type GSDPeakShapeID = GSDPeakID & { shape: Shape1D };
83
+ export type NMRPeak1DWithShapeID = MakeMandatory<NMRPeak1D, 'id' | 'shape'>;
81
84
 
82
85
  export function xyAutoPeaksPicking(
83
86
  data: DataXY,
84
87
  options: OptionsXYAutoPeaksPicking,
85
- ): NMRPeak1DWithID[] {
88
+ ): NMRPeak1DWithShapeID[] {
86
89
  const {
87
90
  from,
88
91
  to,
@@ -177,8 +180,7 @@ function getPeakList(data: DataXY, options: GetPeakListOptions) {
177
180
  realTopDetection,
178
181
  } = options;
179
182
 
180
- let peakList = gsd(data, {
181
- shape,
183
+ const peaks = gsd(data, {
182
184
  sgOptions,
183
185
  maxCriteria,
184
186
  minMaxRatio,
@@ -187,6 +189,8 @@ function getPeakList(data: DataXY, options: GetPeakListOptions) {
187
189
  realTopDetection,
188
190
  });
189
191
 
192
+ const peakList = setShape(peaks, { output: peaks, shape });
193
+
190
194
  const newPeaks = broadWidth
191
195
  ? joinBroadPeaks(peakList, {
192
196
  broadRatio,
@@ -226,8 +230,8 @@ function getCutOff(data: number[] | Float64Array, options: OptionsGetCutOff) {
226
230
  }
227
231
 
228
232
  function toNMRPeak1DStructure(
229
- peak: GSDPeakID | GSDPeakOptimizedID,
230
- ): NMRPeak1DWithID {
233
+ peak: GSDPeakShapeID | GSDPeakOptimizedID,
234
+ ): NMRPeak1DWithShapeID {
231
235
  const { id, shape, x, y, width } = peak;
232
236
  return {
233
237
  id,