nmr-processing 8.0.0 → 8.3.0

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Files changed (199) hide show
  1. package/lib/apodization/apodization.d.ts +22 -0
  2. package/lib/apodization/apodization.js +18 -0
  3. package/lib/apodization/apodization.js.map +1 -0
  4. package/lib/apodization/applyWindow.d.ts +28 -0
  5. package/lib/apodization/applyWindow.js +20 -0
  6. package/lib/apodization/applyWindow.js.map +1 -0
  7. package/lib/apodization/compose.d.ts +23 -0
  8. package/lib/apodization/compose.js +25 -0
  9. package/lib/apodization/compose.js.map +1 -0
  10. package/lib/apodization/getFunction.d.ts +2 -0
  11. package/lib/apodization/getFunction.js +18 -0
  12. package/lib/apodization/getFunction.js.map +1 -0
  13. package/lib/apodization/shapes/WindowFunctions.d.ts +12 -0
  14. package/lib/apodization/shapes/WindowFunctions.js +3 -0
  15. package/lib/apodization/shapes/WindowFunctions.js.map +1 -0
  16. package/lib/apodization/shapes/exponential.d.ts +11 -0
  17. package/lib/apodization/shapes/exponential.js +10 -0
  18. package/lib/apodization/shapes/exponential.js.map +1 -0
  19. package/lib/apodization/shapes/lorentzToGauss.d.ts +26 -0
  20. package/lib/apodization/shapes/lorentzToGauss.js +15 -0
  21. package/lib/apodization/shapes/lorentzToGauss.js.map +1 -0
  22. package/lib/apodization/utils/getData.d.ts +4 -0
  23. package/lib/apodization/utils/getData.js +21 -0
  24. package/lib/apodization/utils/getData.js.map +1 -0
  25. package/lib/assignment/utils/buildAssignments.d.ts +2 -2
  26. package/lib/assignment/utils/exploreTreeRec.js +1 -1
  27. package/lib/assignment/utils/exploreTreeRec.js.map +1 -1
  28. package/lib/assignment/utils/getAssignment/checkIDs.d.ts +1 -1
  29. package/lib/assignment/utils/getAssignment/checkIDs.js.map +1 -1
  30. package/lib/databases/DatabaseNMREntry.d.ts +2 -0
  31. package/lib/index.d.ts +5 -1
  32. package/lib/index.js +5 -1
  33. package/lib/index.js.map +1 -1
  34. package/lib/peaks/NMRPeak1D.d.ts +0 -1
  35. package/lib/peaks/peaksToRanges.d.ts +16 -0
  36. package/lib/peaks/peaksToRanges.js +3 -2
  37. package/lib/peaks/peaksToRanges.js.map +1 -1
  38. package/lib/peaks/solventSuppression.d.ts +6 -0
  39. package/lib/peaks/solventSuppression.js +158 -0
  40. package/lib/peaks/solventSuppression.js.map +1 -0
  41. package/lib/peaks/util/jAnalyzer.d.ts +1 -1
  42. package/lib/peaks/util/jAnalyzer.js +26 -31
  43. package/lib/peaks/util/jAnalyzer.js.map +1 -1
  44. package/lib/peaks/util/peakOptimizer.js +12 -16
  45. package/lib/peaks/util/peakOptimizer.js.map +1 -1
  46. package/lib/prediction/predictAllSpectra.js +7 -9
  47. package/lib/prediction/predictAllSpectra.js.map +1 -1
  48. package/lib/prediction/predictCarbon.js +1 -1
  49. package/lib/prediction/predictCarbon.js.map +1 -1
  50. package/lib/prediction/utils/queryByHOSE.js +1 -1
  51. package/lib/prediction/utils/queryByHOSE.js.map +1 -1
  52. package/lib/ranges/markSolventSignal.d.ts +3 -0
  53. package/lib/ranges/markSolventSignal.js +107 -0
  54. package/lib/ranges/markSolventSignal.js.map +1 -0
  55. package/lib/ranges/rangesToACS.js +8 -4
  56. package/lib/ranges/rangesToACS.js.map +1 -1
  57. package/lib/ranges/rangesToXY.js +27 -3
  58. package/lib/ranges/rangesToXY.js.map +1 -1
  59. package/lib/signals/addDummySignals.d.ts +2 -0
  60. package/lib/signals/addDummySignals.js +56 -0
  61. package/lib/signals/addDummySignals.js.map +1 -0
  62. package/lib/signals/hackSignalsToXY.js +2 -48
  63. package/lib/signals/hackSignalsToXY.js.map +1 -1
  64. package/lib/signals/simulation/getPauliMatrix.js.map +1 -1
  65. package/lib/signals/simulation/simulate1D.d.ts +1 -39
  66. package/lib/signals/simulation/simulate1D.js +13 -240
  67. package/lib/signals/simulation/simulate1D.js.map +1 -1
  68. package/lib/signals/simulation/simulateXYPeaks.d.ts +47 -0
  69. package/lib/signals/simulation/simulateXYPeaks.js +246 -0
  70. package/lib/signals/simulation/simulateXYPeaks.js.map +1 -0
  71. package/lib/signals/simulation/splitSpinSystem.js +11 -13
  72. package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
  73. package/lib/utilities/getFrequency.d.ts +1 -1
  74. package/lib/utilities/getFrequency.js +4 -4
  75. package/lib/utilities/getFrequency.js.map +1 -1
  76. package/lib/utilities/rangeFromSignal.d.ts +9 -5
  77. package/lib/utilities/rangeFromSignal.js +7 -7
  78. package/lib/utilities/rangeFromSignal.js.map +1 -1
  79. package/lib/utilities/resurrectRange.js +4 -7
  80. package/lib/utilities/resurrectRange.js.map +1 -1
  81. package/lib/xyz/util/formatZone.d.ts +3 -0
  82. package/lib/xyz/util/formatZone.js +38 -0
  83. package/lib/xyz/util/formatZone.js.map +1 -0
  84. package/lib/xyz/xyzAutoZonesPicking.d.ts +1 -2
  85. package/lib/xyz/xyzAutoZonesPicking.js +2 -34
  86. package/lib/xyz/xyzAutoZonesPicking.js.map +1 -1
  87. package/lib/xyz/xyzJResAnalyzer.d.ts +6 -1
  88. package/lib/xyz/xyzJResAnalyzer.js +9 -8
  89. package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
  90. package/lib-esm/apodization/apodization.js +14 -0
  91. package/lib-esm/apodization/apodization.js.map +1 -0
  92. package/lib-esm/apodization/applyWindow.js +16 -0
  93. package/lib-esm/apodization/applyWindow.js.map +1 -0
  94. package/lib-esm/apodization/compose.js +21 -0
  95. package/lib-esm/apodization/compose.js.map +1 -0
  96. package/lib-esm/apodization/getFunction.js +14 -0
  97. package/lib-esm/apodization/getFunction.js.map +1 -0
  98. package/lib-esm/apodization/shapes/WindowFunctions.js +2 -0
  99. package/lib-esm/apodization/shapes/WindowFunctions.js.map +1 -0
  100. package/lib-esm/apodization/shapes/exponential.js +6 -0
  101. package/lib-esm/apodization/shapes/exponential.js.map +1 -0
  102. package/lib-esm/apodization/shapes/lorentzToGauss.js +11 -0
  103. package/lib-esm/apodization/shapes/lorentzToGauss.js.map +1 -0
  104. package/lib-esm/apodization/utils/getData.js +17 -0
  105. package/lib-esm/apodization/utils/getData.js.map +1 -0
  106. package/lib-esm/assignment/utils/buildAssignments.js +3 -3
  107. package/lib-esm/assignment/utils/exploreTreeRec.js +1 -1
  108. package/lib-esm/assignment/utils/exploreTreeRec.js.map +1 -1
  109. package/lib-esm/assignment/utils/getAssignment/buildAssignments.js +3 -3
  110. package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map +1 -1
  111. package/lib-esm/index.js +5 -1
  112. package/lib-esm/index.js.map +1 -1
  113. package/lib-esm/peaks/peaksToRanges.js +2 -2
  114. package/lib-esm/peaks/peaksToRanges.js.map +1 -1
  115. package/lib-esm/peaks/solventSuppression.js +154 -0
  116. package/lib-esm/peaks/solventSuppression.js.map +1 -0
  117. package/lib-esm/peaks/util/jAnalyzer.js +26 -31
  118. package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
  119. package/lib-esm/peaks/util/peakOptimizer.js +12 -16
  120. package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
  121. package/lib-esm/prediction/predictAllSpectra.js +7 -9
  122. package/lib-esm/prediction/predictAllSpectra.js.map +1 -1
  123. package/lib-esm/prediction/predictCarbon.js +1 -1
  124. package/lib-esm/prediction/predictCarbon.js.map +1 -1
  125. package/lib-esm/prediction/utils/queryByHOSE.js +1 -1
  126. package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
  127. package/lib-esm/ranges/markSolventSignal.js +100 -0
  128. package/lib-esm/ranges/markSolventSignal.js.map +1 -0
  129. package/lib-esm/ranges/rangesToACS.js +8 -4
  130. package/lib-esm/ranges/rangesToACS.js.map +1 -1
  131. package/lib-esm/ranges/rangesToXY.js +27 -3
  132. package/lib-esm/ranges/rangesToXY.js.map +1 -1
  133. package/lib-esm/signals/addDummySignals.js +52 -0
  134. package/lib-esm/signals/addDummySignals.js.map +1 -0
  135. package/lib-esm/signals/hackSignalsToXY.js +2 -48
  136. package/lib-esm/signals/hackSignalsToXY.js.map +1 -1
  137. package/lib-esm/signals/simulation/getPauliMatrix.js.map +1 -1
  138. package/lib-esm/signals/simulation/simulate1D.js +14 -238
  139. package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
  140. package/lib-esm/signals/simulation/simulateXYPeaks.js +239 -0
  141. package/lib-esm/signals/simulation/simulateXYPeaks.js.map +1 -0
  142. package/lib-esm/signals/simulation/splitSpinSystem.js +11 -13
  143. package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
  144. package/lib-esm/utilities/getFrequency.js +1 -1
  145. package/lib-esm/utilities/getFrequency.js.map +1 -1
  146. package/lib-esm/utilities/rangeFromSignal.js +7 -7
  147. package/lib-esm/utilities/rangeFromSignal.js.map +1 -1
  148. package/lib-esm/utilities/resurrectRange.js +4 -7
  149. package/lib-esm/utilities/resurrectRange.js.map +1 -1
  150. package/lib-esm/xyz/util/formatZone.js +34 -0
  151. package/lib-esm/xyz/util/formatZone.js.map +1 -0
  152. package/lib-esm/xyz/xyzAutoZonesPicking.js +1 -33
  153. package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -1
  154. package/lib-esm/xyz/xyzJResAnalyzer.js +9 -8
  155. package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
  156. package/package.json +16 -14
  157. package/src/apodization/apodization.ts +34 -0
  158. package/src/apodization/applyWindow.ts +51 -0
  159. package/src/apodization/compose.ts +47 -0
  160. package/src/apodization/getFunction.ts +15 -0
  161. package/src/apodization/shapes/WindowFunctions.ts +14 -0
  162. package/src/apodization/shapes/exponential.ts +16 -0
  163. package/src/apodization/shapes/lorentzToGauss.ts +41 -0
  164. package/src/apodization/utils/getData.ts +15 -0
  165. package/src/assignment/utils/buildAssignments.ts +4 -4
  166. package/src/assignment/utils/exploreTreeRec.ts +1 -1
  167. package/src/assignment/utils/getAssignment/buildAssignments.ts +3 -3
  168. package/src/assignment/utils/getAssignment/checkIDs.ts +1 -1
  169. package/src/databases/DatabaseNMREntry.ts +3 -0
  170. package/src/index.ts +7 -1
  171. package/src/peaks/NMRPeak1D.ts +0 -1
  172. package/src/peaks/peaksToRanges.ts +2 -2
  173. package/src/peaks/solventSuppression.ts +214 -0
  174. package/src/peaks/util/jAnalyzer.ts +27 -31
  175. package/src/peaks/util/peakOptimizer.ts +11 -15
  176. package/src/prediction/predictAllSpectra.ts +6 -8
  177. package/src/prediction/predictCarbon.ts +1 -1
  178. package/src/prediction/utils/queryByHOSE.ts +1 -1
  179. package/src/ranges/markSolventSignal.ts +121 -0
  180. package/src/ranges/rangesToACS.ts +9 -10
  181. package/src/ranges/rangesToXY.ts +33 -4
  182. package/src/signals/addDummySignals.ts +77 -0
  183. package/src/signals/hackSignalsToXY.ts +2 -72
  184. package/src/signals/simulation/getPauliMatrix.ts +1 -1
  185. package/src/signals/simulation/simulate1D.ts +14 -319
  186. package/src/signals/simulation/simulateXYPeaks.ts +332 -0
  187. package/src/signals/simulation/splitSpinSystem.ts +10 -12
  188. package/src/utilities/getFrequency.ts +1 -1
  189. package/src/utilities/rangeFromSignal.ts +19 -11
  190. package/src/utilities/resurrectRange.ts +4 -7
  191. package/src/xyz/util/formatZone.ts +36 -0
  192. package/src/xyz/xyzAutoZonesPicking.ts +1 -35
  193. package/src/xyz/xyzJResAnalyzer.ts +14 -7
  194. package/lib/constants/gyromagneticRatio.d.ts +0 -6
  195. package/lib/constants/gyromagneticRatio.js +0 -26
  196. package/lib/constants/gyromagneticRatio.js.map +0 -1
  197. package/lib-esm/constants/gyromagneticRatio.js +0 -23
  198. package/lib-esm/constants/gyromagneticRatio.js.map +0 -1
  199. package/src/constants/gyromagneticRatio.ts +0 -49
package/src/constants/gyromagneticRatio.ts DELETED
@@ -1,49 +0,0 @@
1
- // sources:
2
- // https://en.wikipedia.org/wiki/Gyromagnetic_ratio
3
-
4
- // TODO: #13 can we have a better source and more digits ? @jwist
5
-
6
- export type Nuclei =
7
- | '1H'
8
- | '2H'
9
- | '3H'
10
- | '3He'
11
- | '7Li'
12
- | '13C'
13
- | '14N'
14
- | '15N'
15
- | '17O'
16
- | '19F'
17
- | '23Na'
18
- | '27Al'
19
- | '29Si'
20
- | '31P'
21
- | '57Fe'
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- | '63Cu'
23
- | '67Zn'
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- | '129Xe';
25
-
26
- type GyromagneticRatio = {
27
- [key in Nuclei]: number;
28
- };
29
-
30
- export const gyromagneticRatio: GyromagneticRatio = {
31
- '1H': 267.52218744e6,
32
- '2H': 41.065e6,
33
- '3H': 285.3508e6,
34
- '3He': -203.789e6,
35
- '7Li': 103.962e6,
36
- '13C': 67.28284e6,
37
- '14N': 19.331e6,
38
- '15N': -27.116e6,
39
- '17O': -36.264e6,
40
- '19F': 251.662e6,
41
- '23Na': 70.761e6,
42
- '27Al': 69.763e6,
43
- '29Si': -53.19e6,
44
- '31P': 108.291e6,
45
- '57Fe': 8.681e6,
46
- '63Cu': 71.118e6,
47
- '67Zn': 16.767e6,
48
- '129Xe': -73.997e6,
49
- };