nmr-processing 5.0.0 → 6.0.3

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 (282) hide show
  1. package/lib/assignment/get13CAssignments.js.map +1 -1
  2. package/lib/assignment/get1HAssignments.d.ts +2 -2
  3. package/lib/{types → assignment}/nmrAssigment.d.ts +2 -2
  4. package/lib/{types → assignment}/nmrAssigment.js +0 -0
  5. package/lib/assignment/nmrAssigment.js.map +1 -0
  6. package/lib/assignment/utils/buildAssignments.js.map +1 -1
  7. package/lib/assignment/utils/createMapPossibleAssignments.d.ts +1 -1
  8. package/lib/assignment/utils/createMapPossibleAssignments.js.map +1 -1
  9. package/lib/constants/couplingValues.js.map +1 -1
  10. package/lib/databases/DatabaseNMREntry.d.ts +1 -1
  11. package/lib/index.d.ts +9 -10
  12. package/lib/index.js +1 -1
  13. package/lib/ml-matrix-convolution.d.ts +8 -0
  14. package/lib/ml-matrix-convolution.js +2 -0
  15. package/lib/ml-matrix-convolution.js.map +1 -0
  16. package/lib/ml-simple-clustering.d.ts +8 -0
  17. package/lib/ml-simple-clustering.js +2 -0
  18. package/lib/ml-simple-clustering.js.map +1 -0
  19. package/lib/{types → peaks}/NMRPeak1D.d.ts +0 -0
  20. package/lib/{types → peaks}/NMRPeak1D.js +0 -0
  21. package/lib/{types → peaks}/NMRPeak1D.js.map +1 -1
  22. package/lib/peaks/peaksFilterImpurities.d.ts +1 -1
  23. package/lib/peaks/peaksFilterImpurities.js.map +1 -1
  24. package/lib/peaks/peaksToRanges.d.ts +2 -2
  25. package/lib/peaks/util/determineRealTop.d.ts +2 -2
  26. package/lib/peaks/util/determineRealTop.js.map +1 -1
  27. package/lib/peaks/util/jAnalyzer.d.ts +2 -2
  28. package/lib/peaks/util/jAnalyzer.js +4 -3
  29. package/lib/peaks/util/jAnalyzer.js.map +1 -1
  30. package/lib/peaks/util/joinRanges.d.ts +1 -1
  31. package/lib/peaks/util/peakOptimizer.d.ts +3 -3
  32. package/lib/peaks/util/peakOptimizer.js.map +1 -1
  33. package/lib/{types → prediction}/dataStructure.d.ts +0 -0
  34. package/lib/{types → prediction}/dataStructure.js +0 -0
  35. package/lib/prediction/dataStructure.js.map +1 -0
  36. package/lib/prediction/predictAll.d.ts +1 -1
  37. package/lib/prediction/predictAll.js +1 -1
  38. package/lib/prediction/predictAll.js.map +1 -1
  39. package/lib/prediction/predictCOSY.d.ts +1 -1
  40. package/lib/prediction/predictCOSY.js.map +1 -1
  41. package/lib/prediction/predictCarbon.d.ts +2 -2
  42. package/lib/prediction/predictCarbon.js.map +1 -1
  43. package/lib/prediction/predictHMBC.d.ts +1 -1
  44. package/lib/prediction/predictHMBC.js.map +1 -1
  45. package/lib/prediction/predictHSQC.d.ts +1 -1
  46. package/lib/prediction/predictHSQC.js.map +1 -1
  47. package/lib/prediction/predictProton.d.ts +1 -1
  48. package/lib/prediction/predictProton.js +2 -2
  49. package/lib/prediction/predictProton.js.map +1 -1
  50. package/lib/{types → prediction}/prediction1D.d.ts +2 -2
  51. package/lib/{types → prediction}/prediction1D.js +0 -0
  52. package/lib/prediction/prediction1D.js.map +1 -0
  53. package/lib/prediction/utils/fetchPrediction.d.ts +1 -1
  54. package/lib/prediction/utils/getFilteredIDiaIDs.d.ts +1 -1
  55. package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
  56. package/lib/prediction/utils/getNuclei.js +1 -1
  57. package/lib/prediction/utils/getNuclei.js.map +1 -1
  58. package/lib/prediction/utils/getPredictions.d.ts +2 -2
  59. package/lib/prediction/utils/getPredictions.js +1 -1
  60. package/lib/prediction/utils/getPredictions.js.map +1 -1
  61. package/lib/prediction/utils/predict2D.d.ts +2 -2
  62. package/lib/prediction/utils/queryByHOSE.d.ts +1 -1
  63. package/lib/prediction/utils/queryByHOSE.js.map +1 -1
  64. package/lib/ranges/rangesToACS.d.ts +1 -1
  65. package/lib/ranges/rangesToACS.js +8 -9
  66. package/lib/ranges/rangesToACS.js.map +1 -1
  67. package/lib/ranges/rangesToXY.d.ts +1 -1
  68. package/lib/ranges/rangesToXY.js.map +1 -1
  69. package/lib/signal/signalJoinCouplings.d.ts +2 -2
  70. package/lib/signal/signalJoinCouplings.js +3 -3
  71. package/lib/signal/signalJoinCouplings.js.map +1 -1
  72. package/lib/signal/signalMultiplicityPattern.d.ts +1 -1
  73. package/lib/{types → signals}/NMRSignal1D.d.ts +1 -1
  74. package/lib/{types → signals}/NMRSignal1D.js +0 -0
  75. package/lib/{types → signals}/NMRSignal1D.js.map +1 -1
  76. package/lib/signals/hackSignalsToXY.d.ts +1 -1
  77. package/lib/{types → signals}/jcoupling.d.ts +1 -1
  78. package/lib/{types → signals}/jcoupling.js +0 -0
  79. package/lib/{types → signals}/jcoupling.js.map +1 -1
  80. package/lib/signals/signals2DToZ.d.ts +1 -1
  81. package/lib/signals/signalsJoin.d.ts +4 -4
  82. package/lib/signals/signalsJoin.js +7 -7
  83. package/lib/signals/signalsJoin.js.map +1 -1
  84. package/lib/signals/signalsToRanges.d.ts +2 -2
  85. package/lib/signals/signalsToRanges.js.map +1 -1
  86. package/lib/signals/signalsToXY.d.ts +1 -1
  87. package/lib/signals/simulation/signalsToSpinSystem.d.ts +2 -2
  88. package/lib/signals/simulation/simulate1D.d.ts +1 -1
  89. package/lib/signals/simulation/simulate1D.js +2 -1
  90. package/lib/signals/simulation/simulate1D.js.map +1 -1
  91. package/lib/signals/simulation/splitSpinSystem.d.ts +1 -1
  92. package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
  93. package/lib/{types → signals}/spinSystem.d.ts +0 -0
  94. package/lib/{types → signals}/spinSystem.js +0 -0
  95. package/lib/{types → signals}/spinSystem.js.map +1 -1
  96. package/lib/{types → utilities}/MakeMandatory.d.ts +0 -0
  97. package/lib/{types → utilities}/MakeMandatory.js +0 -0
  98. package/lib/utilities/MakeMandatory.js.map +1 -0
  99. package/lib/utilities/joinPatterns.js.map +1 -1
  100. package/lib/utilities/rangeFromSignal.d.ts +1 -1
  101. package/lib/utilities/resurrect.d.ts +1 -1
  102. package/lib/utilities/resurrectRange.d.ts +1 -1
  103. package/lib/{types → xy}/NMRRange.d.ts +1 -1
  104. package/lib/{types → xy}/NMRRange.js +0 -0
  105. package/lib/{types → xy}/NMRRange.js.map +1 -1
  106. package/lib/xy/xyAutoPeaksPicking.d.ts +2 -2
  107. package/lib/xy/xyAutoRangesPicking.d.ts +2 -2
  108. package/lib/xy/xyAutoRangesPicking.js.map +1 -1
  109. package/lib/{types → xyz}/NMRSignal2D.d.ts +6 -5
  110. package/lib/{types → xyz}/NMRSignal2D.js +0 -0
  111. package/lib/{types → xyz}/NMRSignal2D.js.map +1 -1
  112. package/lib/xyz/NMRZone.d.ts +8 -0
  113. package/lib/{types → xyz}/NMRZone.js +0 -0
  114. package/lib/{types → xyz}/NMRZone.js.map +1 -1
  115. package/lib/xyz/{xyzAutoPeaksPicking.d.ts → xyzAutoZonesPicking.d.ts} +3 -3
  116. package/lib/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +38 -26
  117. package/lib/xyz/xyzAutoZonesPicking.js.map +1 -0
  118. package/lib/xyz/xyzJResAnalyzer.d.ts +1 -1
  119. package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
  120. package/lib-esm/assignment/get13CAssignments.js.map +1 -1
  121. package/lib-esm/{types → assignment}/nmrAssigment.js +0 -0
  122. package/lib-esm/assignment/nmrAssigment.js.map +1 -0
  123. package/lib-esm/assignment/utils/buildAssignments.js.map +1 -1
  124. package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +1 -1
  125. package/lib-esm/constants/couplingValues.js.map +1 -1
  126. package/lib-esm/index.js +1 -1
  127. package/lib-esm/ml-matrix-convolution.js +2 -0
  128. package/lib-esm/ml-matrix-convolution.js.map +1 -0
  129. package/lib-esm/ml-simple-clustering.js +2 -0
  130. package/lib-esm/ml-simple-clustering.js.map +1 -0
  131. package/lib-esm/{types → peaks}/NMRPeak1D.js +0 -0
  132. package/lib-esm/{types → peaks}/NMRPeak1D.js.map +1 -1
  133. package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
  134. package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
  135. package/lib-esm/peaks/util/jAnalyzer.js +4 -3
  136. package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
  137. package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
  138. package/lib-esm/{types → prediction}/dataStructure.js +0 -0
  139. package/lib-esm/prediction/dataStructure.js.map +1 -0
  140. package/lib-esm/prediction/predictAll.js +1 -1
  141. package/lib-esm/prediction/predictAll.js.map +1 -1
  142. package/lib-esm/prediction/predictCOSY.js.map +1 -1
  143. package/lib-esm/prediction/predictCarbon.js.map +1 -1
  144. package/lib-esm/prediction/predictHMBC.js.map +1 -1
  145. package/lib-esm/prediction/predictHSQC.js.map +1 -1
  146. package/lib-esm/prediction/predictProton.js +2 -2
  147. package/lib-esm/prediction/predictProton.js.map +1 -1
  148. package/lib-esm/{types → prediction}/prediction1D.js +0 -0
  149. package/lib-esm/prediction/prediction1D.js.map +1 -0
  150. package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
  151. package/lib-esm/prediction/utils/getNuclei.js +1 -1
  152. package/lib-esm/prediction/utils/getNuclei.js.map +1 -1
  153. package/lib-esm/prediction/utils/getPredictions.js +1 -1
  154. package/lib-esm/prediction/utils/getPredictions.js.map +1 -1
  155. package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
  156. package/lib-esm/ranges/rangesToACS.js +8 -9
  157. package/lib-esm/ranges/rangesToACS.js.map +1 -1
  158. package/lib-esm/ranges/rangesToXY.js.map +1 -1
  159. package/lib-esm/signal/signalJoinCouplings.js +3 -3
  160. package/lib-esm/signal/signalJoinCouplings.js.map +1 -1
  161. package/lib-esm/{types → signals}/NMRSignal1D.js +0 -0
  162. package/lib-esm/{types → signals}/NMRSignal1D.js.map +1 -1
  163. package/lib-esm/{types → signals}/jcoupling.js +0 -0
  164. package/lib-esm/{types → signals}/jcoupling.js.map +1 -1
  165. package/lib-esm/signals/signalsJoin.js +7 -7
  166. package/lib-esm/signals/signalsJoin.js.map +1 -1
  167. package/lib-esm/signals/signalsToRanges.js.map +1 -1
  168. package/lib-esm/signals/simulation/simulate1D.js +2 -1
  169. package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
  170. package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
  171. package/lib-esm/{types → signals}/spinSystem.js +0 -0
  172. package/lib-esm/{types → signals}/spinSystem.js.map +1 -1
  173. package/lib-esm/{types → utilities}/MakeMandatory.js +0 -0
  174. package/lib-esm/utilities/MakeMandatory.js.map +1 -0
  175. package/lib-esm/utilities/joinPatterns.js.map +1 -1
  176. package/lib-esm/{types → xy}/NMRRange.js +0 -0
  177. package/lib-esm/{types → xy}/NMRRange.js.map +1 -1
  178. package/lib-esm/xy/xyAutoRangesPicking.js.map +1 -1
  179. package/lib-esm/{types → xyz}/NMRSignal2D.js +0 -0
  180. package/lib-esm/{types → xyz}/NMRSignal2D.js.map +1 -1
  181. package/lib-esm/{types → xyz}/NMRZone.js +0 -0
  182. package/lib-esm/{types → xyz}/NMRZone.js.map +1 -1
  183. package/lib-esm/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +36 -24
  184. package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -0
  185. package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
  186. package/package.json +27 -36
  187. package/src/assignment/get13CAssignments.ts +5 -2
  188. package/src/assignment/get1HAssignments.ts +2 -2
  189. package/src/{types → assignment}/nmrAssigment.ts +2 -2
  190. package/src/assignment/utils/buildAssignments.ts +1 -4
  191. package/src/assignment/utils/createMapPossibleAssignments.ts +5 -2
  192. package/src/constants/couplingValues.ts +1 -1
  193. package/src/databases/DatabaseNMREntry.ts +1 -1
  194. package/src/index.ts +9 -10
  195. package/src/{types/ml-levenberg-marquardt/index.d.ts → ml-levenberg-marquardt.d.ts} +0 -0
  196. package/src/{types/ml-matrix-convolution/index.d.ts → ml-matrix-convolution.ts} +0 -0
  197. package/src/{types/ml-matrix-peaks-finder/index.d.ts → ml-matrix-peaks-finder.d.ts} +2 -2
  198. package/src/{types/ml-simple-clustering/index.d.ts → ml-simple-clustering.ts} +1 -1
  199. package/src/{types/ml-sparse-matrix/index.d.ts → ml-sparse-matrix.d.ts} +0 -0
  200. package/src/{types/ml-spectra-processing/index.d.ts → ml-spectra-processing.d.ts} +8 -2
  201. package/src/{types/ml-tree-set/index.d.ts → ml-tree-set.d.ts} +0 -0
  202. package/src/nmr-parser.d.ts +17 -0
  203. package/src/{types/openchemlib-utils/index..d.ts → openchemlib.d.ts} +17 -6
  204. package/src/{types → peaks}/NMRPeak1D.ts +0 -0
  205. package/src/peaks/peaksFilterImpurities.ts +2 -1
  206. package/src/peaks/peaksToRanges.ts +4 -4
  207. package/src/peaks/util/determineRealTop.ts +3 -4
  208. package/src/peaks/util/jAnalyzer.ts +9 -9
  209. package/src/peaks/util/joinRanges.ts +1 -1
  210. package/src/peaks/util/peakOptimizer.ts +5 -4
  211. package/src/{types → prediction}/dataStructure.ts +1 -1
  212. package/src/prediction/predictAll.ts +6 -7
  213. package/src/prediction/predictCOSY.ts +1 -2
  214. package/src/prediction/predictCarbon.ts +4 -4
  215. package/src/prediction/predictHMBC.ts +1 -2
  216. package/src/prediction/predictHSQC.ts +5 -3
  217. package/src/prediction/predictProton.ts +5 -4
  218. package/src/{types → prediction}/prediction1D.ts +2 -2
  219. package/src/prediction/utils/fetchPrediction.ts +1 -1
  220. package/src/prediction/utils/getFilteredIDiaIDs.ts +1 -2
  221. package/src/prediction/utils/getNuclei.ts +3 -3
  222. package/src/prediction/utils/getPredictions.ts +4 -4
  223. package/src/prediction/utils/predict2D.ts +4 -4
  224. package/src/prediction/utils/queryByHOSE.ts +2 -2
  225. package/src/ranges/rangesToACS.ts +20 -13
  226. package/src/ranges/rangesToXY.ts +3 -3
  227. package/src/signal/signalJoinCouplings.ts +6 -6
  228. package/src/signal/signalMultiplicityPattern.ts +1 -1
  229. package/src/{types → signals}/NMRSignal1D.ts +2 -1
  230. package/src/signals/hackSignalsToXY.ts +2 -2
  231. package/src/{types → signals}/jcoupling.ts +1 -1
  232. package/src/signals/signals2DToZ.ts +1 -1
  233. package/src/signals/signalsJoin.ts +11 -10
  234. package/src/signals/signalsToRanges.ts +4 -3
  235. package/src/signals/signalsToXY.ts +4 -4
  236. package/src/signals/simulation/signalsToSpinSystem.ts +4 -4
  237. package/src/signals/simulation/simulate1D.ts +3 -2
  238. package/src/signals/simulation/splitSpinSystem.ts +11 -3
  239. package/src/{types → signals}/spinSystem.ts +0 -0
  240. package/src/{types → utilities}/MakeMandatory.ts +0 -0
  241. package/src/utilities/joinPatterns.ts +0 -1
  242. package/src/utilities/rangeFromSignal.ts +1 -1
  243. package/src/utilities/resurrect.ts +1 -1
  244. package/src/utilities/resurrectRange.ts +2 -2
  245. package/src/{types → xy}/NMRRange.ts +1 -1
  246. package/src/xy/xyAutoPeaksPicking.ts +6 -6
  247. package/src/xy/xyAutoRangesPicking.ts +3 -2
  248. package/src/{types → xyz}/NMRSignal2D.ts +6 -6
  249. package/src/xyz/NMRZone.ts +10 -0
  250. package/src/xyz/{xyzAutoPeaksPicking.ts → xyzAutoZonesPicking.ts} +44 -29
  251. package/src/xyz/xyzJResAnalyzer.ts +7 -6
  252. package/CHANGELOG.md +0 -572
  253. package/lib/types/MPFPeak.d.ts +0 -9
  254. package/lib/types/MPFPeak.js +0 -3
  255. package/lib/types/MPFPeak.js.map +0 -1
  256. package/lib/types/MakeMandatory.js.map +0 -1
  257. package/lib/types/NMRZone.d.ts +0 -12
  258. package/lib/types/XYNumberArray.d.ts +0 -4
  259. package/lib/types/XYNumberArray.js +0 -3
  260. package/lib/types/XYNumberArray.js.map +0 -1
  261. package/lib/types/dataStructure.js.map +0 -1
  262. package/lib/types/nmrAssigment.js.map +0 -1
  263. package/lib/types/prediction1D.js.map +0 -1
  264. package/lib/types/prediction2D.d.ts +0 -0
  265. package/lib/types/prediction2D.js +0 -2
  266. package/lib/types/prediction2D.js.map +0 -1
  267. package/lib/xyz/xyzAutoPeaksPicking.js.map +0 -1
  268. package/lib-esm/types/MPFPeak.js +0 -2
  269. package/lib-esm/types/MPFPeak.js.map +0 -1
  270. package/lib-esm/types/MakeMandatory.js.map +0 -1
  271. package/lib-esm/types/XYNumberArray.js +0 -2
  272. package/lib-esm/types/XYNumberArray.js.map +0 -1
  273. package/lib-esm/types/dataStructure.js.map +0 -1
  274. package/lib-esm/types/nmrAssigment.js.map +0 -1
  275. package/lib-esm/types/prediction1D.js.map +0 -1
  276. package/lib-esm/types/prediction2D.js +0 -2
  277. package/lib-esm/types/prediction2D.js.map +0 -1
  278. package/lib-esm/xyz/xyzAutoPeaksPicking.js.map +0 -1
  279. package/src/types/MPFPeak.ts +0 -9
  280. package/src/types/NMRZone.ts +0 -10
  281. package/src/types/XYNumberArray.ts +0 -4
  282. package/src/types/prediction2D.ts +0 -0
package/lib/xyz/xyzAutoPeaksPicking.js.map DELETED
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1
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package/src/types/MPFPeak.ts DELETED
@@ -1,9 +0,0 @@
1
- export interface MPFPeak {
2
- x: number;
3
- y: number;
4
- z: number;
5
- maxX: number;
6
- minX: number;
7
- maxY: number;
8
- minY: number;
9
- }
package/src/types/NMRZone.ts DELETED
@@ -1,10 +0,0 @@
1
- import type { NMRSignal2D } from "./NMRSignal2D";
2
-
3
- interface FromTo { from: number, to: number }
4
-
5
- export interface NMRZone {
6
- x: FromTo,
7
- y: FromTo,
8
- id?: string;
9
- signals: NMRSignal2D
10
- }
package/src/types/XYNumberArray.ts DELETED
@@ -1,4 +0,0 @@
1
- export interface XYNumberArray {
2
- x: Array<number> | Float64Array;
3
- y: Array<number> | Float64Array;
4
- }
package/src/types/prediction2D.ts DELETED
File without changes