nmr-processing 3.3.3 → 4.0.0

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Files changed (104) hide show
  1. package/CHANGELOG.md +38 -0
  2. package/lib/assignment/get13CAssignments.d.ts +35 -0
  3. package/lib/assignment/get13CAssignments.js +54 -0
  4. package/lib/assignment/get13CAssignments.js.map +1 -0
  5. package/lib/assignment/get1HAssignments.d.ts +42 -0
  6. package/lib/assignment/get1HAssignments.js +55 -0
  7. package/lib/assignment/get1HAssignments.js.map +1 -0
  8. package/lib/assignment/utils/buildAssignments.d.ts +33 -0
  9. package/lib/assignment/utils/buildAssignments.js +93 -0
  10. package/lib/assignment/utils/buildAssignments.js.map +1 -0
  11. package/lib/assignment/utils/createMapPossibleAssignments.d.ts +15 -0
  12. package/lib/assignment/utils/createMapPossibleAssignments.js +51 -0
  13. package/lib/assignment/utils/createMapPossibleAssignments.js.map +1 -0
  14. package/lib/assignment/utils/exploreTreeRec.d.ts +22 -0
  15. package/lib/assignment/utils/exploreTreeRec.js +77 -0
  16. package/lib/assignment/utils/exploreTreeRec.js.map +1 -0
  17. package/lib/assignment/utils/generateID.d.ts +1 -0
  18. package/lib/assignment/utils/generateID.js +13 -0
  19. package/lib/assignment/utils/generateID.js.map +1 -0
  20. package/lib/assignment/utils/partialScore.d.ts +16 -0
  21. package/lib/assignment/utils/partialScore.js +91 -0
  22. package/lib/assignment/utils/partialScore.js.map +1 -0
  23. package/lib/index.d.ts +2 -5
  24. package/lib/index.js +2 -5
  25. package/lib/index.js.map +1 -1
  26. package/lib/peaks/peaksFilterImpurities.js +1 -1
  27. package/lib/peaks/peaksFilterImpurities.js.map +1 -1
  28. package/lib/peaks/peaksToRanges.js +11 -17
  29. package/lib/peaks/peaksToRanges.js.map +1 -1
  30. package/lib/peaks/util/determineRealTop.js +3 -2
  31. package/lib/peaks/util/determineRealTop.js.map +1 -1
  32. package/lib/peaks/util/jAnalyzer.js +33 -35
  33. package/lib/peaks/util/jAnalyzer.js.map +1 -1
  34. package/lib/ranges/rangesToXY.d.ts +2 -2
  35. package/lib/ranges/rangesToXY.js +10 -2
  36. package/lib/ranges/rangesToXY.js.map +1 -1
  37. package/lib/signals/signals2DToZ.d.ts +2 -2
  38. package/lib/signals/signalsToXY.d.ts +2 -2
  39. package/lib/signals/simulation/simulate1D.d.ts +4 -3
  40. package/lib/signals/simulation/simulate1D.js.map +1 -1
  41. package/lib/types/NMRPeak1D.d.ts +2 -9
  42. package/lib/types/NMRRange.d.ts +1 -0
  43. package/lib/types/NMRSignal1D.d.ts +3 -2
  44. package/lib/types/NMRSignal2D.d.ts +1 -0
  45. package/lib/types/NMRZone.d.ts +4 -3
  46. package/lib/xy/xyAutoPeaksPicking.d.ts +4 -60
  47. package/lib/xy/xyAutoPeaksPicking.js +3 -3
  48. package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
  49. package/lib-esm/assignment/get13CAssignments.js +47 -0
  50. package/lib-esm/assignment/get13CAssignments.js.map +1 -0
  51. package/lib-esm/assignment/get1HAssignments.js +48 -0
  52. package/lib-esm/assignment/get1HAssignments.js.map +1 -0
  53. package/lib-esm/assignment/utils/buildAssignments.js +86 -0
  54. package/lib-esm/assignment/utils/buildAssignments.js.map +1 -0
  55. package/lib-esm/assignment/utils/createMapPossibleAssignments.js +47 -0
  56. package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +1 -0
  57. package/lib-esm/assignment/utils/exploreTreeRec.js +73 -0
  58. package/lib-esm/assignment/utils/exploreTreeRec.js.map +1 -0
  59. package/lib-esm/assignment/utils/generateID.js +10 -0
  60. package/lib-esm/assignment/utils/generateID.js.map +1 -0
  61. package/lib-esm/assignment/utils/partialScore.js +87 -0
  62. package/lib-esm/assignment/utils/partialScore.js.map +1 -0
  63. package/lib-esm/index.js +2 -5
  64. package/lib-esm/index.js.map +1 -1
  65. package/lib-esm/peaks/peaksFilterImpurities.js +1 -1
  66. package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
  67. package/lib-esm/peaks/peaksToRanges.js +11 -17
  68. package/lib-esm/peaks/peaksToRanges.js.map +1 -1
  69. package/lib-esm/peaks/util/determineRealTop.js +4 -3
  70. package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
  71. package/lib-esm/peaks/util/jAnalyzer.js +33 -35
  72. package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
  73. package/lib-esm/ranges/rangesToXY.js +10 -2
  74. package/lib-esm/ranges/rangesToXY.js.map +1 -1
  75. package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
  76. package/lib-esm/xy/xyAutoPeaksPicking.js +3 -3
  77. package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
  78. package/package.json +4 -4
  79. package/src/assignment/get13CAssignments.ts +100 -0
  80. package/src/assignment/get1HAssignments.ts +116 -0
  81. package/src/assignment/utils/buildAssignments.ts +155 -0
  82. package/src/assignment/utils/createMapPossibleAssignments.ts +76 -0
  83. package/src/assignment/utils/exploreTreeRec.ts +138 -0
  84. package/src/assignment/utils/generateID.ts +11 -0
  85. package/src/assignment/utils/partialScore.ts +128 -0
  86. package/src/index.ts +3 -6
  87. package/src/peaks/peaksFilterImpurities.ts +1 -1
  88. package/src/peaks/peaksToRanges.ts +12 -19
  89. package/src/peaks/util/determineRealTop.ts +4 -6
  90. package/src/peaks/util/jAnalyzer.ts +34 -36
  91. package/src/ranges/rangesToXY.ts +14 -7
  92. package/src/signals/signals2DToZ.ts +2 -2
  93. package/src/signals/signalsToXY.ts +2 -2
  94. package/src/signals/simulation/simulate1D.ts +4 -3
  95. package/src/types/NMRPeak1D.ts +3 -9
  96. package/src/types/NMRRange.ts +1 -0
  97. package/src/types/NMRSignal1D.ts +3 -3
  98. package/src/types/NMRSignal2D.ts +2 -0
  99. package/src/types/NMRZone.ts +4 -3
  100. package/src/types/ml-spectra-processing/index.d.ts +8 -8
  101. package/src/types/ml-tree-set/index.d.ts +18 -0
  102. package/src/types/openchemlib-utils/index..d.ts +2 -2
  103. package/src/xy/xyAutoPeaksPicking.ts +19 -58
  104. package/src/types/ml-gsd/index.d.ts +0 -164
@@ -1,164 +0,0 @@
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- declare module 'ml-gsd' {
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- export interface XYNumberArray {
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- x: Array<number> | Float64Array;
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- y: Array<number> | Float64Array;
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- }
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-
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- export interface GSDOptions {
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- /**
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- * Noise threshold in spectrum y units. Default is three/thresholdFactor times the absolute median of data.y.
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- * @default `median(data.y) * (options.thresholdFactor || 3)`
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- */
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- noiseLevel?: number;
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- /**
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- * Threshold to determine if a given peak should be considered as a noise, bases on its relative height compared to the highest peak.
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- * @default 0.01
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- */
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- minMaxRatio?: number;
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- /**
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- * If broadRatio is higher than 0, then all the peaks which second derivative smaller than broadRatio * maxAbsSecondDerivative will be marked with the soft mask equal to true.
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- * @default 0.00025
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- */
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- broadRatio?: number;
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- /**
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- * Select the peak intensities from a smoothed version of the independent variables.
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- * @default true
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- */
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- smoothY?: boolean;
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- /**
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- * if it is true, it optimizes the x and intensity by extrapolation.
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- * @default false
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- */
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- realTopDetection?: boolean;
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- /**
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- * options to shape used to adapt the FWHM
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- * @default {kind:'gaussian'}
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- */
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- shape?: { kind: string };
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- /**
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- * Options for savitz Golay
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- */
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- sgOptions?: { windowSize: number; polynomial: number };
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- /**
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- * filter based on intensity of the first derive.
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- * @default -1
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- */
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- /**
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- * Peaks are local maximum(true) or minimum(false)
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- * @default true
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- */
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- maxCriteria?: boolean;
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- /**
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- * Filters based on the amplitude of the first derivative
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- * @default -1
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- */
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- derivativeThreshold?: number;
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- /**
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- * Factor to multiply the calculated height (usually 2)
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- * @default 0
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- */
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- heightFactor?: number;
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- }
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-
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- export interface GSDPeak {
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- x: number;
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- y: number;
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- shape: {
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- width: number;
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- noiseLevel?: number;
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- soft?: boolean;
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- kind?: string;
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- };
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- }
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-
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- export interface OptimizePeaksOptions {
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- /**
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- * factor to determine the width at the moment to group the peaks in signals in 'GSD.optimizePeaks' function.
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- * @default 1
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- */
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- factorWidth?: number;
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- /**
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- * times of width to use to optimize peaks
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- * @default 2
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- */
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- factorLimits?: number;
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- /**
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- * options to shape used to adapt the FWHM
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- * @default {kind:'gaussian'}
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- */
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- shape?: { kind: string };
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- /**
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- * options for optimization step
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- */
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- optimization?: OptimizationOptions;
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- }
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-
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- export interface OptimizationOptions {
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- /**
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- * represent the algorithm to optimize.
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- * @default {kind:'lm'}
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- */
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- kind?: string;
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- /**
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- * Time limit to stop the optimization in seconds.
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- * @default 10
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- */
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- timeout?: number;
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- }
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-
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- export interface OptimizedPeak {
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- x: number;
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- y: number;
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- shape: {
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- width: number;
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- noiseLevel?: number;
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- soft?: boolean;
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- kind?: string;
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- mu?: number;
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- };
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- }
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-
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- export function gsd(data: XYNumberArray, options?: GSDOptions): GSDPeak[];
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-
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- export function optimizePeaks(
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- data: XYNumberArray,
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- peakList: GSDPeak[],
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- options?: OptimizePeaksOptions,
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- ): OptimizedPeak[];
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-
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- export function joinBroadPeaks(
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- peakList: GSDPeak[],
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- options?: JoinBroadPeaksOptions,
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- ): GSDPeak[];
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-
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- export interface JoinBroadPeaksOptions {
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- /**
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- * @default 0.25
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- */
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- width: number;
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- /**
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- * @default { kind: 'gaussian' }
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- */
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- shape: { kind: string };
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- /**
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- * @default { kind: 'lm', timeout: 10 }
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- */
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- optimization: OptimizationOptions;
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- }
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-
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- export function groupPeaks(peakList: GSDPeak[], factor?: number): GSDPeak[][];
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-
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- export function broadenPeaks(
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- peakList: GSDPeak[],
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- options?: {
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- /**
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- * @default 2
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- */
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- factor: number;
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- /**
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- * @default false
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- */
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- overlap: boolean;
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- },
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- ): GSDPeak[];
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- }