nmr-processing 3.4.1 → 6.0.1

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 (287) 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/peaks/NMRPeak1D.d.ts +4 -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 +1 -1
  24. package/lib/peaks/peaksFilterImpurities.js.map +1 -1
  25. package/lib/peaks/peaksToRanges.d.ts +2 -2
  26. package/lib/peaks/peaksToRanges.js +11 -17
  27. package/lib/peaks/peaksToRanges.js.map +1 -1
  28. package/lib/peaks/util/determineRealTop.d.ts +2 -2
  29. package/lib/peaks/util/determineRealTop.js +3 -2
  30. package/lib/peaks/util/determineRealTop.js.map +1 -1
  31. package/lib/peaks/util/jAnalyzer.d.ts +2 -2
  32. package/lib/peaks/util/jAnalyzer.js +12 -13
  33. package/lib/peaks/util/jAnalyzer.js.map +1 -1
  34. package/lib/peaks/util/joinRanges.d.ts +1 -1
  35. package/lib/peaks/util/peakOptimizer.d.ts +3 -3
  36. package/lib/peaks/util/peakOptimizer.js.map +1 -1
  37. package/lib/{types → prediction}/dataStructure.d.ts +0 -0
  38. package/lib/{types → prediction}/dataStructure.js +0 -0
  39. package/lib/prediction/dataStructure.js.map +1 -0
  40. package/lib/prediction/predictAll.d.ts +1 -1
  41. package/lib/prediction/predictAll.js +1 -1
  42. package/lib/prediction/predictAll.js.map +1 -1
  43. package/lib/prediction/predictCOSY.d.ts +1 -1
  44. package/lib/prediction/predictCOSY.js.map +1 -1
  45. package/lib/prediction/predictCarbon.d.ts +2 -2
  46. package/lib/prediction/predictCarbon.js.map +1 -1
  47. package/lib/prediction/predictHMBC.d.ts +1 -1
  48. package/lib/prediction/predictHMBC.js.map +1 -1
  49. package/lib/prediction/predictHSQC.d.ts +1 -1
  50. package/lib/prediction/predictHSQC.js.map +1 -1
  51. package/lib/prediction/predictProton.d.ts +1 -1
  52. package/lib/prediction/predictProton.js +1 -1
  53. package/lib/prediction/predictProton.js.map +1 -1
  54. package/lib/{types → prediction}/prediction1D.d.ts +2 -2
  55. package/lib/{types → prediction}/prediction1D.js +0 -0
  56. package/lib/prediction/prediction1D.js.map +1 -0
  57. package/lib/prediction/utils/fetchPrediction.d.ts +1 -1
  58. package/lib/prediction/utils/getFilteredIDiaIDs.d.ts +1 -1
  59. package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
  60. package/lib/prediction/utils/getNuclei.js +1 -1
  61. package/lib/prediction/utils/getNuclei.js.map +1 -1
  62. package/lib/prediction/utils/getPredictions.d.ts +2 -2
  63. package/lib/prediction/utils/predict2D.d.ts +2 -2
  64. package/lib/prediction/utils/queryByHOSE.d.ts +1 -1
  65. package/lib/prediction/utils/queryByHOSE.js.map +1 -1
  66. package/lib/ranges/rangesToACS.d.ts +1 -1
  67. package/lib/ranges/rangesToXY.d.ts +3 -3
  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 +3 -3
  87. package/lib/signals/simulation/signalsToSpinSystem.d.ts +2 -2
  88. package/lib/signals/simulation/simulate1D.d.ts +5 -4
  89. package/lib/signals/simulation/simulate1D.js.map +1 -1
  90. package/lib/signals/simulation/splitSpinSystem.d.ts +1 -1
  91. package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
  92. package/lib/{types → signals}/spinSystem.d.ts +0 -0
  93. package/lib/{types → signals}/spinSystem.js +0 -0
  94. package/lib/{types → signals}/spinSystem.js.map +1 -1
  95. package/lib/{types → utilities}/MakeMandatory.d.ts +0 -0
  96. package/lib/{types → utilities}/MakeMandatory.js +0 -0
  97. package/lib/utilities/MakeMandatory.js.map +1 -0
  98. package/lib/utilities/joinPatterns.js.map +1 -1
  99. package/lib/utilities/rangeFromSignal.d.ts +1 -1
  100. package/lib/utilities/resurrect.d.ts +1 -1
  101. package/lib/utilities/resurrectRange.d.ts +1 -1
  102. package/lib/{types → xy}/NMRRange.d.ts +1 -1
  103. package/lib/{types → xy}/NMRRange.js +0 -0
  104. package/lib/{types → xy}/NMRRange.js.map +1 -1
  105. package/lib/xy/xyAutoPeaksPicking.d.ts +4 -60
  106. package/lib/xy/xyAutoPeaksPicking.js +3 -3
  107. package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
  108. package/lib/xy/xyAutoRangesPicking.d.ts +2 -2
  109. package/lib/xy/xyAutoRangesPicking.js.map +1 -1
  110. package/lib/{types → xyz}/NMRSignal2D.d.ts +6 -7
  111. package/lib/{types → xyz}/NMRSignal2D.js +0 -0
  112. package/lib/{types → xyz}/NMRSignal2D.js.map +1 -1
  113. package/lib/xyz/NMRZone.d.ts +8 -0
  114. package/lib/{types → xyz}/NMRZone.js +0 -0
  115. package/lib/{types → xyz}/NMRZone.js.map +1 -1
  116. package/lib/xyz/{xyzAutoPeaksPicking.d.ts → xyzAutoZonesPicking.d.ts} +3 -3
  117. package/lib/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +38 -24
  118. package/lib/xyz/xyzAutoZonesPicking.js.map +1 -0
  119. package/lib/xyz/xyzJResAnalyzer.d.ts +1 -1
  120. package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
  121. package/lib-esm/assignment/get13CAssignments.js.map +1 -1
  122. package/lib-esm/{types → assignment}/nmrAssigment.js +0 -0
  123. package/lib-esm/assignment/nmrAssigment.js.map +1 -0
  124. package/lib-esm/assignment/utils/buildAssignments.js.map +1 -1
  125. package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +1 -1
  126. package/lib-esm/constants/couplingValues.js.map +1 -1
  127. package/lib-esm/index.js +1 -1
  128. package/lib-esm/ml-matrix-convolution.js +2 -0
  129. package/lib-esm/ml-matrix-convolution.js.map +1 -0
  130. package/lib-esm/ml-simple-clustering.js +2 -0
  131. package/lib-esm/ml-simple-clustering.js.map +1 -0
  132. package/lib-esm/{types → peaks}/NMRPeak1D.js +0 -0
  133. package/lib-esm/{types → peaks}/NMRPeak1D.js.map +1 -1
  134. package/lib-esm/peaks/peaksFilterImpurities.js +1 -1
  135. package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
  136. package/lib-esm/peaks/peaksToRanges.js +11 -17
  137. package/lib-esm/peaks/peaksToRanges.js.map +1 -1
  138. package/lib-esm/peaks/util/determineRealTop.js +4 -3
  139. package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
  140. package/lib-esm/peaks/util/jAnalyzer.js +12 -13
  141. package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
  142. package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
  143. package/lib-esm/{types → prediction}/dataStructure.js +0 -0
  144. package/lib-esm/prediction/dataStructure.js.map +1 -0
  145. package/lib-esm/prediction/predictAll.js +1 -1
  146. package/lib-esm/prediction/predictAll.js.map +1 -1
  147. package/lib-esm/prediction/predictCOSY.js.map +1 -1
  148. package/lib-esm/prediction/predictCarbon.js.map +1 -1
  149. package/lib-esm/prediction/predictHMBC.js.map +1 -1
  150. package/lib-esm/prediction/predictHSQC.js.map +1 -1
  151. package/lib-esm/prediction/predictProton.js +1 -1
  152. package/lib-esm/prediction/predictProton.js.map +1 -1
  153. package/lib-esm/{types → prediction}/prediction1D.js +0 -0
  154. package/lib-esm/prediction/prediction1D.js.map +1 -0
  155. package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
  156. package/lib-esm/prediction/utils/getNuclei.js +1 -1
  157. package/lib-esm/prediction/utils/getNuclei.js.map +1 -1
  158. package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
  159. package/lib-esm/ranges/rangesToXY.js.map +1 -1
  160. package/lib-esm/signal/signalJoinCouplings.js +3 -3
  161. package/lib-esm/signal/signalJoinCouplings.js.map +1 -1
  162. package/lib-esm/{types → signals}/NMRSignal1D.js +0 -0
  163. package/lib-esm/{types → signals}/NMRSignal1D.js.map +1 -1
  164. package/lib-esm/{types → signals}/jcoupling.js +0 -0
  165. package/lib-esm/{types → signals}/jcoupling.js.map +1 -1
  166. package/lib-esm/signals/signalsJoin.js +7 -7
  167. package/lib-esm/signals/signalsJoin.js.map +1 -1
  168. package/lib-esm/signals/signalsToRanges.js.map +1 -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/xyAutoPeaksPicking.js +3 -3
  179. package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
  180. package/lib-esm/xy/xyAutoRangesPicking.js.map +1 -1
  181. package/lib-esm/{types → xyz}/NMRSignal2D.js +0 -0
  182. package/lib-esm/{types → xyz}/NMRSignal2D.js.map +1 -1
  183. package/lib-esm/{types → xyz}/NMRZone.js +0 -0
  184. package/lib-esm/{types → xyz}/NMRZone.js.map +1 -1
  185. package/lib-esm/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +36 -22
  186. package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -0
  187. package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
  188. package/package.json +20 -17
  189. package/src/assignment/get13CAssignments.ts +5 -2
  190. package/src/assignment/get1HAssignments.ts +2 -2
  191. package/src/{types → assignment}/nmrAssigment.ts +2 -2
  192. package/src/assignment/utils/buildAssignments.ts +1 -4
  193. package/src/assignment/utils/createMapPossibleAssignments.ts +5 -2
  194. package/src/constants/couplingValues.ts +1 -1
  195. package/src/databases/DatabaseNMREntry.ts +1 -1
  196. package/src/index.ts +9 -10
  197. package/src/{types/ml-levenberg-marquardt/index.d.ts → ml-levenberg-marquardt.d.ts} +0 -0
  198. package/src/{types/ml-matrix-convolution/index.d.ts → ml-matrix-convolution.ts} +0 -0
  199. package/src/{types/ml-matrix-peaks-finder/index.d.ts → ml-matrix-peaks-finder.d.ts} +2 -2
  200. package/src/{types/ml-simple-clustering/index.d.ts → ml-simple-clustering.ts} +1 -1
  201. package/src/{types/ml-sparse-matrix/index.d.ts → ml-sparse-matrix.d.ts} +0 -0
  202. package/src/{types/ml-spectra-processing/index.d.ts → ml-spectra-processing.d.ts} +8 -2
  203. package/src/{types/ml-tree-set/index.d.ts → ml-tree-set.d.ts} +0 -0
  204. package/src/nmr-parser.d.ts +17 -0
  205. package/src/{types/openchemlib-utils/index..d.ts → openchemlib.d.ts} +17 -6
  206. package/src/peaks/NMRPeak1D.ts +5 -0
  207. package/src/peaks/peaksFilterImpurities.ts +3 -2
  208. package/src/peaks/peaksToRanges.ts +15 -21
  209. package/src/peaks/util/determineRealTop.ts +6 -9
  210. package/src/peaks/util/jAnalyzer.ts +16 -18
  211. package/src/peaks/util/joinRanges.ts +1 -1
  212. package/src/peaks/util/peakOptimizer.ts +5 -4
  213. package/src/{types → prediction}/dataStructure.ts +1 -1
  214. package/src/prediction/predictAll.ts +6 -7
  215. package/src/prediction/predictCOSY.ts +1 -2
  216. package/src/prediction/predictCarbon.ts +4 -4
  217. package/src/prediction/predictHMBC.ts +1 -2
  218. package/src/prediction/predictHSQC.ts +5 -3
  219. package/src/prediction/predictProton.ts +4 -3
  220. package/src/{types → prediction}/prediction1D.ts +2 -2
  221. package/src/prediction/utils/fetchPrediction.ts +1 -1
  222. package/src/prediction/utils/getFilteredIDiaIDs.ts +1 -2
  223. package/src/prediction/utils/getNuclei.ts +3 -3
  224. package/src/prediction/utils/getPredictions.ts +3 -3
  225. package/src/prediction/utils/predict2D.ts +4 -4
  226. package/src/prediction/utils/queryByHOSE.ts +2 -2
  227. package/src/ranges/rangesToACS.ts +2 -2
  228. package/src/ranges/rangesToXY.ts +5 -5
  229. package/src/signal/signalJoinCouplings.ts +6 -6
  230. package/src/signal/signalMultiplicityPattern.ts +1 -1
  231. package/src/{types → signals}/NMRSignal1D.ts +2 -1
  232. package/src/signals/hackSignalsToXY.ts +2 -2
  233. package/src/{types → signals}/jcoupling.ts +1 -1
  234. package/src/signals/signals2DToZ.ts +1 -1
  235. package/src/signals/signalsJoin.ts +11 -10
  236. package/src/signals/signalsToRanges.ts +4 -3
  237. package/src/signals/signalsToXY.ts +6 -6
  238. package/src/signals/simulation/signalsToSpinSystem.ts +4 -4
  239. package/src/signals/simulation/simulate1D.ts +5 -4
  240. package/src/signals/simulation/splitSpinSystem.ts +11 -3
  241. package/src/{types → signals}/spinSystem.ts +0 -0
  242. package/src/{types → utilities}/MakeMandatory.ts +0 -0
  243. package/src/utilities/joinPatterns.ts +0 -1
  244. package/src/utilities/rangeFromSignal.ts +1 -1
  245. package/src/utilities/resurrect.ts +1 -1
  246. package/src/utilities/resurrectRange.ts +2 -2
  247. package/src/{types → xy}/NMRRange.ts +1 -1
  248. package/src/xy/xyAutoPeaksPicking.ts +19 -58
  249. package/src/xy/xyAutoRangesPicking.ts +3 -2
  250. package/src/{types → xyz}/NMRSignal2D.ts +6 -8
  251. package/src/xyz/NMRZone.ts +10 -0
  252. package/src/xyz/{xyzAutoPeaksPicking.ts → xyzAutoZonesPicking.ts} +44 -27
  253. package/src/xyz/xyzJResAnalyzer.ts +7 -6
  254. package/CHANGELOG.md +0 -550
  255. package/lib/types/MPFPeak.d.ts +0 -9
  256. package/lib/types/MPFPeak.js +0 -3
  257. package/lib/types/MPFPeak.js.map +0 -1
  258. package/lib/types/MakeMandatory.js.map +0 -1
  259. package/lib/types/NMRPeak1D.d.ts +0 -11
  260. package/lib/types/NMRZone.d.ts +0 -12
  261. package/lib/types/XYNumberArray.d.ts +0 -4
  262. package/lib/types/XYNumberArray.js +0 -3
  263. package/lib/types/XYNumberArray.js.map +0 -1
  264. package/lib/types/dataStructure.js.map +0 -1
  265. package/lib/types/nmrAssigment.js.map +0 -1
  266. package/lib/types/prediction1D.js.map +0 -1
  267. package/lib/types/prediction2D.d.ts +0 -0
  268. package/lib/types/prediction2D.js +0 -2
  269. package/lib/types/prediction2D.js.map +0 -1
  270. package/lib/xyz/xyzAutoPeaksPicking.js.map +0 -1
  271. package/lib-esm/types/MPFPeak.js +0 -2
  272. package/lib-esm/types/MPFPeak.js.map +0 -1
  273. package/lib-esm/types/MakeMandatory.js.map +0 -1
  274. package/lib-esm/types/XYNumberArray.js +0 -2
  275. package/lib-esm/types/XYNumberArray.js.map +0 -1
  276. package/lib-esm/types/dataStructure.js.map +0 -1
  277. package/lib-esm/types/nmrAssigment.js.map +0 -1
  278. package/lib-esm/types/prediction1D.js.map +0 -1
  279. package/lib-esm/types/prediction2D.js +0 -2
  280. package/lib-esm/types/prediction2D.js.map +0 -1
  281. package/lib-esm/xyz/xyzAutoPeaksPicking.js.map +0 -1
  282. package/src/types/MPFPeak.ts +0 -9
  283. package/src/types/NMRPeak1D.ts +0 -11
  284. package/src/types/NMRZone.ts +0 -10
  285. package/src/types/XYNumberArray.ts +0 -4
  286. package/src/types/ml-gsd/index.d.ts +0 -164
  287. package/src/types/prediction2D.ts +0 -0
package/lib/assignment/get13CAssignments.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"get13CAssignments.js","sourceRoot":"","sources":["../../src/assignment/get13CAssignments.ts"],"names":[],"mappings":";;;;;;AACA,yDAAsE;AAGtE,+DAGqC;AAIrC,+DAA6E;AAC7E,oEAA4C;AAE5C,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAED,SAAS,gBAAgB,CAAC,MAAkB;IAC1C,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS;YAAE,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC;KAC5D;IACD,OAAO,MAAmC,CAAC;AAC7C,CAAC;AA8BM,KAAK,UAAU,iBAAiB,CACrC,MAAkB,EAClB,QAAkB,EAClB,UAAoC,EAAE;IAEtC,IAAI,EACF,eAAe,GAAG,EAAE,EACpB,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,IAAA,6BAAa,EAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,aAAa,CAAC,CAAC;IACnC,MAAM,UAAU,GAAG,gBAAgB,CAAC,MAAM,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,UAAU,EAAE;QAC9B,MAAM,EAAE,EAAE,GAAG,IAAA,oBAAU,GAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,IAAA,mCAAgB,EAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,KAAK;KACjC,CAAC,CAAC;AACL,CAAC;AAxCD,8CAwCC"}
1
+ {"version":3,"file":"get13CAssignments.js","sourceRoot":"","sources":["../../src/assignment/get13CAssignments.ts"],"names":[],"mappings":";;;;;;AACA,yDAAsE;AAGtE,+DAGqC;AAOrC,+DAA6E;AAC7E,oEAA4C;AAE5C,SAAS,mBAAmB,CAC1B,OAAsB;IAEtB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,IAAI,CAAC,MAAM,CAAC,KAAK;YAAE,MAAM,IAAI,KAAK,CAAC,+BAA+B,CAAC,CAAC;QACpE,IAAI,CAAC,MAAM,CAAC,MAAM;YAAE,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;QACtE,IAAI,CAAC,MAAM,CAAC,OAAO;YAAE,MAAM,IAAI,KAAK,CAAC,iCAAiC,CAAC,CAAC;KACzE;AACH,CAAC;AAED,SAAS,gBAAgB,CAAC,MAAkB;IAC1C,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,KAAK,CAAC,WAAW,KAAK,SAAS;YAAE,KAAK,CAAC,WAAW,GAAG,CAAC,CAAC;KAC5D;IACD,OAAO,MAAmC,CAAC;AAC7C,CAAC;AA8BM,KAAK,UAAU,iBAAiB,CACrC,MAAkB,EAClB,QAAkB,EAClB,UAAoC,EAAE;IAEtC,IAAI,EACF,eAAe,GAAG,EAAE,EACpB,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,GAAG,CAAC,EACvB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,GACvB,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IAED,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAC5C,MAAM,EAAE,aAAa,EAAE,GAAG,MAAM,IAAA,6BAAa,EAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAE3E,mBAAmB,CAAC,aAAa,CAAC,CAAC;IACnC,MAAM,UAAU,GAAG,gBAAgB,CAAC,MAAM,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAY,EAAE,CAAC;IAC5B,KAAK,MAAM,KAAK,IAAI,UAAU,EAAE;QAC9B,MAAM,EAAE,EAAE,GAAG,IAAA,oBAAU,GAAE,EAAE,GAAG,KAAK,CAAC;QACpC,OAAO,CAAC,EAAE,CAAC,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,CAAC;KACjD;IAED,OAAO,IAAA,mCAAgB,EAAC;QACtB,eAAe;QACf,OAAO;QACP,QAAQ;QACR,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,aAAa;QACb,yBAAyB,EAAE,KAAK;KACjC,CAAC,CAAC;AACL,CAAC;AAxCD,8CAwCC"}
package/lib/assignment/get1HAssignments.d.ts CHANGED
@@ -1,8 +1,8 @@
1
1
  import { Molecule } from 'openchemlib';
2
2
  import { NMRRange } from '..';
3
3
  import { PredictProtonOptions } from '../prediction/predictProton';
4
- import { MakeMandatory } from '../types/MakeMandatory';
5
- import type { NMRSignal1D } from '../types/NMRSignal1D';
4
+ import type { NMRSignal1D } from '../signals/NMRSignal1D';
5
+ import { MakeMandatory } from '../utilities/MakeMandatory';
6
6
  import { RestrictionByCS } from './utils/buildAssignments';
7
7
  export declare type NMRSignal1DWithAtomsAndDiaIDs = MakeMandatory<NMRSignal1D, 'atoms' | 'diaIDs' | 'nbAtoms'>;
8
8
  export declare type NMRRangeWithIntegration = MakeMandatory<NMRRange, 'integration'>;
package/lib/{types → assignment}/nmrAssigment.d.ts RENAMED
@@ -1,6 +1,6 @@
1
1
  import { Molecule } from 'openchemlib';
2
- import type { NMRRange } from './NMRRange';
3
- import type { NMRZone } from './NMRZone';
2
+ import type { NMRRange } from '../xy/NMRRange';
3
+ import type { NMRZone } from '../xyz/NMRZone';
4
4
  export interface NMRAssignmentType {
5
5
  /**
6
6
  * It has the number of each atoms in the chemical structure. e.g. { C: 6, H: 6 }
package/lib/{types → assignment}/nmrAssigment.js RENAMED
File without changes
package/lib/assignment/nmrAssigment.js.map ADDED
@@ -0,0 +1 @@
1
+ {"version":3,"file":"nmrAssigment.js","sourceRoot":"","sources":["../../src/assignment/nmrAssigment.ts"],"names":[],"mappings":""}
package/lib/assignment/utils/buildAssignments.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"buildAssignments.js","sourceRoot":"","sources":["../../../src/assignment/utils/buildAssignments.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAkC;AAOlC,iFAA8E;AAC9E,qDAAkD;AAGlD,MAAM,UAAU,GAAG,CAAC,CAAqB,EAAE,CAAqB,EAAE,EAAE;IAClE,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;AAC3B,CAAC,CAAC;AAkCK,KAAK,UAAU,gBAAgB,CAAC,KAA4B;IACjE,MAAM,EACJ,eAAe,GAAG,EAAE,EACpB,yBAAyB,EACzB,OAAO,EACP,QAAQ,EACR,mBAAmB,EACnB,YAAY,EACZ,OAAO,EACP,aAAa,GACd,GAAG,KAAK,CAAC;IAEV,MAAM,EACJ,SAAS,GAAG,CAAC,EACb,qBAAqB,GAAG,KAAK,EAC7B,wBAAwB,GAAG,IAAI,GAChC,GAAG,eAAe,CAAC;IAEpB,IAAI,IAAI,GAAG,IAAI,IAAI,EAAE,CAAC;IACtB,IAAI,SAAS,GAAG,IAAI,CAAC,OAAO,EAAE,CAAC;IAE/B,IAAI,KAAK,GAAuB;QAC9B,SAAS,EAAE,IAAI,qBAAO,CAAC,UAAU,CAAC;QAClC,UAAU,EAAE,CAAC;KACd,CAAC;IAEF,IAAI,QAAQ,GAAG,aAAa,CAAC,MAAM,CAAC;IACpC,MAAM,WAAW,GAA6B,EAAE,CAAC;IAEjD,KAAK,IAAI,UAAU,IAAI,aAAa,EAAE;QACpC,MAAM,KAAK,GAAG,UAAU,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QACnC,MAAM,KAAK,GAAG,UAAU,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;QAClC,WAAW,CAAC,KAAK,CAAC,GAAG;YACnB,GAAG,UAAU;YACb,UAAU,EAAE,KAAK;YACjB,YAAY,EAAE,UAAU,CAAC,OAAO;SACjC,CAAC;KACH;IAED,MAAM,qBAAqB,GAAG,IAAA,2DAA4B,EAAC;QACzD,eAAe,EAAE;YACf,SAAS;YACT,qBAAqB;YACrB,wBAAwB;SACzB;QACD,yBAAyB;QACzB,WAAW;QACX,OAAO;KACR,CAAC,CAAC;IAEH,MAAM,2BAA2B,GAAG,MAAM,CAAC,IAAI,CAAC,qBAAqB,CAAC,CAAC;IAEvE,IAAI,OAAO,GAAG,WAAW,CAAC,QAAQ,CAAC,CAAC;IAEpC,KAAK,GAAG;QACN,SAAS,EAAE,IAAI,qBAAO,CAAC,UAAU,CAAC;QAClC,UAAU,EAAE,CAAC;KACd,CAAC;IAEF,IAAA,+BAAc,EACZ;QACE,QAAQ;QACR,eAAe,EAAE;YACf,SAAS;YACT,qBAAqB;YACrB,wBAAwB;SACzB;QACD,OAAO;QACP,SAAS;QACT,OAAO;QACP,WAAW;QACX,YAAY;QACZ,eAAe,EAAE,QAAQ;QACzB,mBAAmB;QACnB,qBAAqB;QACrB,2BAA2B;QAC3B,yBAAyB;KAC1B,EACD,CAAC,EACD,OAAO,EACP,KAAK,CACN,CAAC;IAEF,MAAM,WAAW,GAAG,EAAE,CAAC;IACvB,KAAK,MAAM,QAAQ,IAAI,KAAK,CAAC,SAAS,CAAC,QAAQ,EAAE;QAC/C,MAAM,EAAE,UAAU,EAAE,KAAK,EAAE,GAAG,QAAQ,CAAC;QACvC,MAAM,iBAAiB,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;QAC9D,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,UAAU,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC1C,IAAI,KAAK,GAAG,iBAAiB,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;YAC7C,IAAI,CAAC,KAAK,CAAC,MAAM;gBAAE,KAAK,CAAC,MAAM,GAAG,EAAE,CAAC;YACrC,IAAI,UAAU,CAAC,CAAC,CAAC;gBAAE,KAAK,CAAC,MAAM,CAAC,IAAI,CAAC,2BAA2B,CAAC,CAAC,CAAC,CAAC,CAAC;SACtE;QACD,WAAW,CAAC,IAAI,CAAC;YACf,KAAK;YACL,UAAU,EAAE,MAAM,CAAC,MAAM,CAAC,iBAAiB,CAAC;SAC7C,CAAC,CAAC;KACJ;IAED,OAAO,WAAW,CAAC;AACrB,CAAC;AAnGD,4CAmGC;AAED,SAAS,WAAW,CAAC,QAAgB,EAAE,KAAK,GAAG,IAAI;IACjD,MAAM,OAAO,GAAG,IAAI,KAAK,CAAC,QAAQ,CAAC,CAAC;IACpC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;QACjC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC;KACpB;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
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package/lib/assignment/utils/createMapPossibleAssignments.d.ts CHANGED
@@ -1,4 +1,4 @@
1
- import { MakeMandatory } from '../../types/MakeMandatory';
1
+ import { MakeMandatory } from '../../utilities/MakeMandatory';
2
2
  import type { Targets } from '../get1HAssignments';
3
3
  import type { RestrictionByCS, Predictions1Dassignments } from './buildAssignments';
4
4
  declare type RestrictionByCSMandatory = MakeMandatory<RestrictionByCS, 'chemicalShiftRestriction' | 'tolerance' | 'useChemicalShiftScore'>;
package/lib/assignment/utils/createMapPossibleAssignments.js.map CHANGED
@@ -1 +1 @@
1
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1
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package/lib/constants/couplingValues.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"couplingValues.js","sourceRoot":"","sources":["../../src/constants/couplingValues.ts"],"names":[],"mappings":";;;AAAa,QAAA,cAAc,GAA4B;IACrD,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,KAAK,EAAE,CAAC;IACR,CAAC,EAAE,CAAC;IACJ,GAAG,EAAE,CAAC;IACN,IAAI,EAAE,CAAC;IACP,IAAI,EAAE,CAAC;IACP,GAAG,EAAE,CAAC;IACN,CAAC,EAAE,CAAC;IACJ,GAAG,EAAE,CAAC;IACN,CAAC,EAAE,CAAC;CACL,CAAC"}
1
+ {"version":3,"file":"couplingValues.js","sourceRoot":"","sources":["../../src/constants/couplingValues.ts"],"names":[],"mappings":";;;AAAa,QAAA,cAAc,GAA8B;IACvD,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,CAAC,EAAE,CAAC;IACJ,KAAK,EAAE,CAAC;IACR,CAAC,EAAE,CAAC;IACJ,GAAG,EAAE,CAAC;IACN,IAAI,EAAE,CAAC;IACP,IAAI,EAAE,CAAC;IACP,GAAG,EAAE,CAAC;IACN,CAAC,EAAE,CAAC;IACJ,GAAG,EAAE,CAAC;IACN,CAAC,EAAE,CAAC;CACL,CAAC"}
package/lib/databases/DatabaseNMREntry.d.ts CHANGED
@@ -1,4 +1,4 @@
1
- import { NMRRange } from '../types/NMRRange';
1
+ import { NMRRange } from '../xy/NMRRange';
2
2
  export interface DatabaseNMREntry {
3
3
  smiles?: string;
4
4
  solvent: string;
package/lib/index.d.ts CHANGED
@@ -19,17 +19,16 @@ export * from './utilities/resurrect';
19
19
  export * from './utilities/rangeFromSignal';
20
20
  export * from './xy/xyAutoPeaksPicking';
21
21
  export * from './xy/xyAutoRangesPicking';
22
- export * from './xyz/xyzAutoPeaksPicking';
22
+ export * from './xyz/xyzAutoZonesPicking';
23
23
  export * from './xyz/xyzJResAnalyzer';
24
24
  export * from './databases/getDatabase';
25
25
  export * from './databases/carbonImpurities';
26
26
  export * from './databases/protonImpurities';
27
- export type { NMRSignal1D } from './types/NMRSignal1D';
28
- export type { NMRSignal2D } from './types/NMRSignal2D';
29
- export type { NMRRange } from './types/NMRRange';
30
- export type { NMRZone } from './types/NMRZone';
31
- export type { XYNumberArray } from './types/XYNumberArray';
32
- export type { NMRPeak1D } from './types/NMRPeak1D';
33
- export type { Prediction1D } from './types/prediction1D';
34
- export type { Jcoupling } from './types/jcoupling';
35
- export type { DataBaseLevelStructure, DataBaseStructure, } from './types/dataStructure';
27
+ export type { NMRSignal1D } from './signals/NMRSignal1D';
28
+ export type { NMRSignal2D } from './xyz/NMRSignal2D';
29
+ export type { NMRRange } from './xy/NMRRange';
30
+ export type { NMRZone } from './xyz/NMRZone';
31
+ export type { NMRPeak1D } from './peaks/NMRPeak1D';
32
+ export type { Prediction1D } from './prediction/prediction1D';
33
+ export type { Jcoupling } from './signals/jcoupling';
34
+ export type { DataBaseLevelStructure, DataBaseStructure, } from './prediction/dataStructure';
package/lib/index.js CHANGED
@@ -31,7 +31,7 @@ __exportStar(require("./utilities/resurrect"), exports);
31
31
  __exportStar(require("./utilities/rangeFromSignal"), exports);
32
32
  __exportStar(require("./xy/xyAutoPeaksPicking"), exports);
33
33
  __exportStar(require("./xy/xyAutoRangesPicking"), exports);
34
- __exportStar(require("./xyz/xyzAutoPeaksPicking"), exports);
34
+ __exportStar(require("./xyz/xyzAutoZonesPicking"), exports);
35
35
  __exportStar(require("./xyz/xyzJResAnalyzer"), exports);
36
36
  __exportStar(require("./databases/getDatabase"), exports);
37
37
  __exportStar(require("./databases/carbonImpurities"), exports);
package/lib/ml-matrix-convolution.d.ts ADDED
@@ -0,0 +1,8 @@
1
+ declare module 'ml-matrix-convolution' {
2
+ interface ConvolutionOptions {
3
+ rows: number;
4
+ cols: number;
5
+ }
6
+ function fft(absoluteData: number[] | Float64Array, kernel: number[][] | Float64Array[], options: ConvolutionOptions): number[] | Float64Array;
7
+ function direct(absoluteData: number[] | Float64Array, kernel: number[][] | Float64Array[], options: ConvolutionOptions): number[] | Float64Array;
8
+ }
package/lib/ml-matrix-convolution.js ADDED
@@ -0,0 +1,2 @@
1
+ "use strict";
2
+ //# sourceMappingURL=ml-matrix-convolution.js.map
package/lib/ml-matrix-convolution.js.map ADDED
@@ -0,0 +1 @@
1
+ {"version":3,"file":"ml-matrix-convolution.js","sourceRoot":"","sources":["../src/ml-matrix-convolution.ts"],"names":[],"mappings":""}
package/lib/ml-simple-clustering.d.ts ADDED
@@ -0,0 +1,8 @@
1
+ declare module 'ml-simple-clustering' {
2
+ export = simpleClustering;
3
+ function simpleClustering(dataMatrix: number[] | number[][], options?: OptionsSimpleClustering): number[][];
4
+ }
5
+ interface OptionsSimpleClustering {
6
+ threshold?: number;
7
+ out?: 'assignment' | 'indexes' | 'values';
8
+ }
package/lib/ml-simple-clustering.js ADDED
@@ -0,0 +1,2 @@
1
+ "use strict";
2
+ //# sourceMappingURL=ml-simple-clustering.js.map
package/lib/ml-simple-clustering.js.map ADDED
@@ -0,0 +1 @@
1
+ {"version":3,"file":"ml-simple-clustering.js","sourceRoot":"","sources":["../src/ml-simple-clustering.ts"],"names":[],"mappings":""}
package/lib/peaks/NMRPeak1D.d.ts ADDED
@@ -0,0 +1,4 @@
1
+ import type { Peak1D } from 'ml-gsd';
2
+ export interface NMRPeak1D extends Peak1D {
3
+ kind?: string;
4
+ }
package/lib/{types → peaks}/NMRPeak1D.js RENAMED
File without changes
package/lib/{types → peaks}/NMRPeak1D.js.map RENAMED
@@ -1 +1 @@
1
- {"version":3,"file":"NMRPeak1D.js","sourceRoot":"","sources":["../../src/types/NMRPeak1D.ts"],"names":[],"mappings":""}
1
+ {"version":3,"file":"NMRPeak1D.js","sourceRoot":"","sources":["../../src/peaks/NMRPeak1D.ts"],"names":[],"mappings":""}
package/lib/peaks/peaksFilterImpurities.d.ts CHANGED
@@ -1,5 +1,5 @@
1
1
  import { impurities } from '../constants/impurities';
2
- import type { NMRPeak1D } from '../types/NMRPeak1D';
2
+ import type { NMRPeak1D } from './NMRPeak1D';
3
3
  declare type Solvent = keyof typeof impurities;
4
4
  export interface OptionsPeaksFilterImpurities {
5
5
  /**
package/lib/peaks/peaksFilterImpurities.js CHANGED
@@ -33,7 +33,7 @@ function checkImpurity(peakList, impurity, options) {
33
33
  while (i--) {
34
34
  j = peakList.length;
35
35
  while (j--) {
36
- tolerance = error + peakList[j].shape.width;
36
+ tolerance = error + peakList[j].width;
37
37
  difference = Math.abs(impurity[i].shift - peakList[j].x);
38
38
  if (difference < tolerance) {
39
39
  // && (impurity[i].multiplicity === '' || (impurity[i].multiplicity.indexOf(peakList[j].multiplicity)) { // some impurities has multiplicities like 'bs' but at presents it is unsupported
package/lib/peaks/peaksFilterImpurities.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"peaksFilterImpurities.js","sourceRoot":"","sources":["../../src/peaks/peaksFilterImpurities.ts"],"names":[],"mappings":";;;AAAA,wDAAqD;AAIrD,MAAM,OAAO,GAAG,CAAC,SAAS,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC;AA2B1C;;GAEG;AAEH,SAAgB,qBAAqB,CACnC,QAAqB,EACrB,UAAwC,EAAE;IAE1C,IAAI,EAAE,OAAO,EAAE,KAAK,GAAG,KAAK,EAAE,MAAM,GAAG,KAAK,EAAE,GAAG,OAAO,CAAC;IAEzD,IAAI,OAAO,EAAE;QACX,IAAI,OAAO,KAAK,UAAU;YAAE,OAAO,GAAG,MAAM,CAAC;QAC7C,IAAI,OAAO,KAAK,MAAM;YAAE,OAAO,GAAG,OAAO,CAAC;QAC1C,IAAI,iBAAiB,GAAG,uBAAU,CAAC,OAAO,CAAC,CAAC;QAC5C,KAAK,IAAI,QAAQ,IAAI,OAAO,EAAE;YAC5B,IAAI,cAAc,GAAG,iBAAiB,CAAC,QAAQ,CAAC,CAAC;YACjD,aAAa,CAAC,QAAQ,EAAE,cAAc,EAAE;gBACtC,KAAK;gBACL,MAAM;gBACN,IAAI,EAAE,QAAQ;aACf,CAAC,CAAC;SACJ;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AApBD,sDAoBC;AAED,SAAS,aAAa,CACpB,QAAqB,EACrB,QAA0B,EAC1B,OAA6B;IAE7B,IAAI,EAAE,IAAI,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,OAAO,CAAC;IACtC,IAAI,CAAC,EAAE,SAAS,EAAE,UAAU,CAAC;IAC7B,IAAI,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC;IACxB,OAAO,CAAC,EAAE,EAAE;QACV,CAAC,GAAG,QAAQ,CAAC,MAAM,CAAC;QACpB,OAAO,CAAC,EAAE,EAAE;YACV,SAAS,GAAG,KAAK,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,KAAK,CAAC;YAC5C,UAAU,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YACzD,IAAI,UAAU,GAAG,SAAS,EAAE;gBAC1B,0LAA0L;gBAC1L,IAAI,MAAM,EAAE;oBACV,QAAQ,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;iBACvB;qBAAM;oBACL,QAAQ,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,CAAC;iBACzB;aACF;SACF;KACF;AACH,CAAC"}
1
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package/lib/peaks/peaksToRanges.d.ts CHANGED
@@ -1,6 +1,6 @@
1
1
  import type { DataXY } from 'cheminfo-types';
2
- import type { NMRPeak1D } from '../types/NMRPeak1D';
3
- import type { NMRRange } from '../types/NMRRange';
2
+ import type { NMRRange } from '../xy/NMRRange';
3
+ import type { NMRPeak1D } from './NMRPeak1D';
4
4
  export interface OptionsPeaksToRanges {
5
5
  /**
6
6
  * Number of hydrogens or some number to normalize the integration data. If it's zero return the absolute integration value
package/lib/peaks/peaksToRanges.js CHANGED
@@ -23,22 +23,20 @@ const assignSignal = (peak, frequency, nucleus) => {
23
23
  delta: NaN,
24
24
  nbPeaks: 1,
25
25
  kind: 'signal',
26
- startX: peak.x - peak.shape.width,
27
- stopX: peak.x + peak.shape.width,
26
+ startX: peak.x - peak.width,
27
+ stopX: peak.x + peak.width,
28
28
  observe: frequency,
29
29
  nucleus,
30
30
  integralData: {
31
- from: peak.x - peak.shape.width * 3,
32
- to: peak.x + peak.shape.width * 3,
31
+ from: peak.x - peak.width * 3,
32
+ to: peak.x + peak.width * 3,
33
33
  value: 0,
34
34
  },
35
35
  peaks: [
36
36
  {
37
37
  x: peak.x,
38
38
  intensity: peak.y,
39
- shape: {
40
- width: peak.shape.width,
41
- },
39
+ width: peak.width,
42
40
  },
43
41
  ],
44
42
  };
@@ -87,9 +85,7 @@ function peaksToRanges(data, peakList, options = {}) {
87
85
  peaksO.push({
88
86
  x: peakR.x,
89
87
  y: peakR.intensity,
90
- shape: {
91
- width: peakR.shape.width,
92
- },
88
+ width: peakR.width,
93
89
  });
94
90
  signal.mask.splice(j, 1);
95
91
  signal.mask2.splice(j, 1);
@@ -201,19 +197,17 @@ function detectSignals(data, peakList, options = {}) {
201
197
  signals.push(signal1D);
202
198
  }
203
199
  else {
204
- let tmp = peak.x + peak.shape.width;
200
+ let tmp = peak.x + peak.width;
205
201
  signal1D.stopX = Math.max(signal1D.stopX, tmp);
206
202
  signal1D.startX = Math.min(signal1D.startX, tmp);
207
203
  signal1D.nbPeaks++;
208
204
  signal1D.peaks.push({
209
205
  x: peak.x,
210
206
  intensity: peak.y,
211
- shape: {
212
- width: peak.shape.width,
213
- },
207
+ width: peak.width,
214
208
  });
215
- signal1D.integralData.from = Math.min(signal1D.integralData.from, peak.x - peak.shape.width * 3);
216
- signal1D.integralData.to = Math.max(signal1D.integralData.to, peak.x + peak.shape.width * 3);
209
+ signal1D.integralData.from = Math.min(signal1D.integralData.from, peak.x - peak.width * 3);
210
+ signal1D.integralData.to = Math.max(signal1D.integralData.to, peak.x + peak.width * 3);
217
211
  if (peak.kind)
218
212
  signal1D.kind = peak.kind;
219
213
  }
@@ -257,6 +251,6 @@ function detectSignals(data, peakList, options = {}) {
257
251
  * @private
258
252
  */
259
253
  function computeArea(peak) {
260
- return Math.abs(peak.intensity * peak.shape.width * 1.57); // todo add an option with this value: 1.772453851
254
+ return Math.abs(peak.intensity * peak.width * 1.57); // todo add an option with this value: 1.772453851
261
255
  }
262
256
  //# sourceMappingURL=peaksToRanges.js.map
package/lib/peaks/peaksToRanges.js.map CHANGED
@@ -1 +1 @@
1
- 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1
+ 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package/lib/peaks/util/determineRealTop.d.ts CHANGED
@@ -1,2 +1,2 @@
1
- import type { MPFPeak } from '../../types/MPFPeak';
2
- export declare function determineRealTop(peaks: MPFPeak[], options: any): MPFPeak[];
1
+ import type { Peak2D } from 'ml-matrix-peaks-finder';
2
+ export declare function determineRealTop(peaks: Peak2D[], options: any): Peak2D[];
package/lib/peaks/util/determineRealTop.js CHANGED
@@ -6,7 +6,6 @@ Object.defineProperty(exports, "__esModule", { value: true });
6
6
  exports.determineRealTop = void 0;
7
7
  const ml_levenberg_marquardt_1 = __importDefault(require("ml-levenberg-marquardt"));
8
8
  const ml_peak_shape_generator_1 = require("ml-peak-shape-generator");
9
- const { fct: gaussian2DFct } = ml_peak_shape_generator_1.gaussian2D;
10
9
  const direction8X = [-1, -1, -1, 0, 0, 1, 1, 1];
11
10
  const direction8Y = [-1, 0, 1, -1, 1, -1, 0, 1];
12
11
  const direction16X = [-2, -2, -2, -2, -2, -1, -1, 0, 0, 1, 1, 2, 2, 2, 2, 2];
@@ -113,6 +112,7 @@ function fitGaussian(data, options) {
113
112
  };
114
113
  }
115
114
  function paramGaussian2D(intervalX, intervalY, nCols) {
115
+ const gaussian2D = new ml_peak_shape_generator_1.Gaussian2D();
116
116
  return (p) => {
117
117
  return (t) => {
118
118
  let nL = p.length / 5;
@@ -120,9 +120,10 @@ function paramGaussian2D(intervalX, intervalY, nCols) {
120
120
  let xIndex = t % nCols;
121
121
  let yIndex = (t - xIndex) / nCols;
122
122
  for (let i = 0; i < nL; i++) {
123
+ gaussian2D.fwhm = { x: p[i + 3 * nL], y: p[i + 4 * nL] };
123
124
  result +=
124
125
  p[i + 2 * nL] *
125
- gaussian2DFct((xIndex - p[i]) * intervalX, (yIndex - p[i + nL]) * intervalY, p[i + 3 * nL], p[i + 4 * nL]);
126
+ gaussian2D.fct((xIndex - p[i]) * intervalX, (yIndex - p[i + nL]) * intervalY);
126
127
  }
127
128
  return result;
128
129
  };
package/lib/peaks/util/determineRealTop.js.map CHANGED
@@ -1 +1 @@
1
- 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package/lib/peaks/util/jAnalyzer.d.ts CHANGED
@@ -1,5 +1,5 @@
1
- import type { MakeMandatory } from '../../types/MakeMandatory';
2
- import type { NMRPeak1D } from '../../types/NMRPeak1D';
1
+ import type { MakeMandatory } from '../../utilities/MakeMandatory';
2
+ import type { NMRPeak1D } from '../NMRPeak1D';
3
3
  export interface JAxisKeys {
4
4
  [key: string]: string;
5
5
  jAxis: string;
package/lib/peaks/util/jAnalyzer.js CHANGED
@@ -88,7 +88,9 @@ exports.default = {
88
88
  k = 1;
89
89
  let nFlagged = 2;
90
90
  maxFlagged = Math.pow(2, n) - 1;
91
- while (jCouplings.length < n && nFlagged < maxFlagged && k < peaks.length) {
91
+ while (jCouplings.length < n &&
92
+ nFlagged < maxFlagged &&
93
+ k < peaks.length) {
92
94
  counter += 1;
93
95
  // 4.1. Increment j. Set k to the number of the first unflagged component.
94
96
  j++;
@@ -152,13 +154,12 @@ function updateSignal(signal, jCouplings) {
152
154
  // Update the limits of the signal
153
155
  let peaks = signal.peaksComp; // Always in Hz
154
156
  let nbPeaks = peaks.length;
155
- signal.startX = peaks[0].x / signal.observe - peaks[0].shape.width;
157
+ signal.startX = peaks[0].x / signal.observe - peaks[0].width;
156
158
  signal.stopX =
157
- peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].shape.width;
158
- signal.integralData.from =
159
- peaks[0].x / signal.observe - peaks[0].shape.width * 3;
159
+ peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width;
160
+ signal.integralData.from = peaks[0].x / signal.observe - peaks[0].width * 3;
160
161
  signal.integralData.to =
161
- peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].shape.width * 3;
162
+ peaks[nbPeaks - 1].x / signal.observe + peaks[nbPeaks - 1].width * 3;
162
163
  // Compile the pattern and format the constant couplings
163
164
  signal.maskPattern = signal.mask2;
164
165
  signal.multiplicity = abstractPattern(signal, jCouplings);
@@ -377,9 +378,7 @@ function symmetrize(signalInput, maxError, iteration, key) {
377
378
  peaks[i] = {
378
379
  x: peak[jAxis] * newSignal.observe,
379
380
  intensity: peak[intensity],
380
- shape: {
381
- width: peak.shape.width,
382
- },
381
+ width: peak.width,
383
382
  };
384
383
  }
385
384
  // Join the peaks that are closer than 0.25 Hz
@@ -391,7 +390,7 @@ function symmetrize(signalInput, maxError, iteration, key) {
391
390
  peaks[i].intensity = peaks[i].intensity + peaks[i + 1].intensity;
392
391
  peaks[i].x /= peaks[i].intensity;
393
392
  peaks[i].intensity /= 2;
394
- peaks[i].shape.width += peaks[i + 1].shape.width;
393
+ peaks[i].width += peaks[i + 1].width;
395
394
  peaks.splice(i + 1, 1);
396
395
  }
397
396
  }
@@ -439,9 +438,9 @@ function symmetrize(signalInput, maxError, iteration, key) {
439
438
  let diffR = Math.abs(peaks[right].x - cs);
440
439
  if (Math.abs(diffL - diffR) < maxError) {
441
440
  avg = Math.min(peaks[left].intensity, peaks[right].intensity);
442
- avgWidth = Math.min(peaks[left].shape.width, peaks[right].shape.width);
441
+ avgWidth = Math.min(peaks[left].width, peaks[right].width);
443
442
  peaks[left].intensity = peaks[right].intensity = avg;
444
- peaks[left].shape.width = peaks[right].shape.width = avgWidth;
443
+ peaks[left].width = peaks[right].width = avgWidth;
445
444
  middle = [
446
445
  middle[0] + (peaks[right].x + peaks[left].x) / 2,
447
446
  middle[1] + 1,
@@ -618,6 +617,6 @@ function chemicalShift(peaks, mask = []) {
618
617
  * @private
619
618
  */
620
619
  function getArea(peak) {
621
- return Math.abs(peak.intensity * peak.shape.width * 1.57); // 1.772453851);
620
+ return Math.abs(peak.intensity * peak.width * 1.57); // 1.772453851);
622
621
  }
623
622
  //# sourceMappingURL=jAnalyzer.js.map
package/lib/peaks/util/jAnalyzer.js.map CHANGED
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package/lib/peaks/util/joinRanges.d.ts CHANGED
@@ -1,2 +1,2 @@
1
- import type { NMRRange } from '../../types/NMRRange';
1
+ import type { NMRRange } from '../../xy/NMRRange';
2
2
  export declare function joinRanges(ranges: NMRRange[]): NMRRange[];
package/lib/peaks/util/peakOptimizer.d.ts CHANGED
@@ -1,4 +1,4 @@
1
- import type { MPFPeak } from '../../types/MPFPeak';
2
- import type { NMRSignal2D } from '../../types/NMRSignal2D';
3
- export declare function clean(peaks: MPFPeak[], threshold: number): MPFPeak[];
1
+ import type { Peak2D } from 'ml-matrix-peaks-finder';
2
+ import type { NMRSignal2D } from '../../xyz/NMRSignal2D';
3
+ export declare function clean(peaks: Peak2D[], threshold: number): Peak2D[];
4
4
  export declare function enhanceSymmetry(signals: NMRSignal2D[]): any[];