nmr-processing 3.4.0 → 6.0.0

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 (148) hide show
  1. package/lib/assignment/get13CAssignments.js.map +1 -1
  2. package/lib/assignment/utils/buildAssignments.js +0 -1
  3. package/lib/assignment/utils/buildAssignments.js.map +1 -1
  4. package/lib/assignment/utils/createMapPossibleAssignments.js +0 -1
  5. package/lib/assignment/utils/createMapPossibleAssignments.js.map +1 -1
  6. package/lib/constants/couplingValues.js.map +1 -1
  7. package/lib/index.d.ts +1 -1
  8. package/lib/index.js +1 -1
  9. package/lib/peaks/peaksFilterImpurities.js +1 -1
  10. package/lib/peaks/peaksFilterImpurities.js.map +1 -1
  11. package/lib/peaks/peaksToRanges.js +11 -17
  12. package/lib/peaks/peaksToRanges.js.map +1 -1
  13. package/lib/peaks/util/determineRealTop.d.ts +2 -2
  14. package/lib/peaks/util/determineRealTop.js +3 -2
  15. package/lib/peaks/util/determineRealTop.js.map +1 -1
  16. package/lib/peaks/util/jAnalyzer.js +12 -13
  17. package/lib/peaks/util/jAnalyzer.js.map +1 -1
  18. package/lib/peaks/util/peakOptimizer.d.ts +2 -2
  19. package/lib/peaks/util/peakOptimizer.js.map +1 -1
  20. package/lib/prediction/predictAll.js +1 -1
  21. package/lib/prediction/predictAll.js.map +1 -1
  22. package/lib/prediction/predictHSQC.js.map +1 -1
  23. package/lib/prediction/predictProton.js +1 -1
  24. package/lib/prediction/predictProton.js.map +1 -1
  25. package/lib/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
  26. package/lib/prediction/utils/getNuclei.js +1 -1
  27. package/lib/prediction/utils/getNuclei.js.map +1 -1
  28. package/lib/prediction/utils/getPredictions.d.ts +2 -2
  29. package/lib/prediction/utils/queryByHOSE.js.map +1 -1
  30. package/lib/ranges/rangesToXY.d.ts +2 -2
  31. package/lib/ranges/rangesToXY.js +10 -2
  32. package/lib/ranges/rangesToXY.js.map +1 -1
  33. package/lib/signal/signalJoinCouplings.d.ts +1 -1
  34. package/lib/signal/signalJoinCouplings.js +3 -3
  35. package/lib/signal/signalJoinCouplings.js.map +1 -1
  36. package/lib/signals/signalsJoin.d.ts +1 -1
  37. package/lib/signals/signalsJoin.js +7 -7
  38. package/lib/signals/signalsJoin.js.map +1 -1
  39. package/lib/signals/signalsToXY.d.ts +2 -2
  40. package/lib/signals/simulation/simulate1D.d.ts +4 -3
  41. package/lib/signals/simulation/simulate1D.js.map +1 -1
  42. package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
  43. package/lib/types/NMRPeak1D.d.ts +2 -9
  44. package/lib/types/NMRSignal2D.d.ts +6 -6
  45. package/lib/types/NMRZone.d.ts +3 -7
  46. package/lib/types/jcoupling.d.ts +1 -1
  47. package/lib/types/modules/nmr-parser.d.ts +11 -0
  48. package/lib/types/modules/nmr-parser.js +2 -0
  49. package/lib/types/modules/nmr-parser.js.map +1 -0
  50. package/lib/types/prediction1D.d.ts +2 -2
  51. package/lib/utilities/joinPatterns.js.map +1 -1
  52. package/lib/xy/xyAutoPeaksPicking.d.ts +4 -60
  53. package/lib/xy/xyAutoPeaksPicking.js +3 -3
  54. package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
  55. package/lib/xyz/{xyzAutoPeaksPicking.d.ts → xyzAutoZonesPicking.d.ts} +2 -2
  56. package/lib/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +38 -24
  57. package/lib/xyz/xyzAutoZonesPicking.js.map +1 -0
  58. package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
  59. package/lib-esm/assignment/get13CAssignments.js.map +1 -1
  60. package/lib-esm/assignment/utils/buildAssignments.js +0 -1
  61. package/lib-esm/assignment/utils/buildAssignments.js.map +1 -1
  62. package/lib-esm/assignment/utils/createMapPossibleAssignments.js +0 -1
  63. package/lib-esm/assignment/utils/createMapPossibleAssignments.js.map +1 -1
  64. package/lib-esm/constants/couplingValues.js.map +1 -1
  65. package/lib-esm/index.js +1 -1
  66. package/lib-esm/peaks/peaksFilterImpurities.js +1 -1
  67. package/lib-esm/peaks/peaksFilterImpurities.js.map +1 -1
  68. package/lib-esm/peaks/peaksToRanges.js +11 -17
  69. package/lib-esm/peaks/peaksToRanges.js.map +1 -1
  70. package/lib-esm/peaks/util/determineRealTop.js +4 -3
  71. package/lib-esm/peaks/util/determineRealTop.js.map +1 -1
  72. package/lib-esm/peaks/util/jAnalyzer.js +12 -13
  73. package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
  74. package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
  75. package/lib-esm/prediction/predictAll.js +1 -1
  76. package/lib-esm/prediction/predictAll.js.map +1 -1
  77. package/lib-esm/prediction/predictHSQC.js.map +1 -1
  78. package/lib-esm/prediction/predictProton.js +1 -1
  79. package/lib-esm/prediction/predictProton.js.map +1 -1
  80. package/lib-esm/prediction/utils/getFilteredIDiaIDs.js.map +1 -1
  81. package/lib-esm/prediction/utils/getNuclei.js +1 -1
  82. package/lib-esm/prediction/utils/getNuclei.js.map +1 -1
  83. package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
  84. package/lib-esm/ranges/rangesToXY.js +10 -2
  85. package/lib-esm/ranges/rangesToXY.js.map +1 -1
  86. package/lib-esm/signal/signalJoinCouplings.js +3 -3
  87. package/lib-esm/signal/signalJoinCouplings.js.map +1 -1
  88. package/lib-esm/signals/signalsJoin.js +7 -7
  89. package/lib-esm/signals/signalsJoin.js.map +1 -1
  90. package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
  91. package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
  92. package/lib-esm/types/modules/nmr-parser.js +2 -0
  93. package/lib-esm/types/modules/nmr-parser.js.map +1 -0
  94. package/lib-esm/utilities/joinPatterns.js.map +1 -1
  95. package/lib-esm/xy/xyAutoPeaksPicking.js +3 -3
  96. package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
  97. package/lib-esm/xyz/{xyzAutoPeaksPicking.js → xyzAutoZonesPicking.js} +36 -22
  98. package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -0
  99. package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
  100. package/package.json +19 -16
  101. package/src/assignment/get13CAssignments.ts +4 -1
  102. package/src/assignment/utils/buildAssignments.ts +2 -5
  103. package/src/assignment/utils/createMapPossibleAssignments.ts +4 -2
  104. package/src/constants/couplingValues.ts +1 -1
  105. package/src/index.ts +1 -1
  106. package/src/peaks/peaksFilterImpurities.ts +1 -1
  107. package/src/peaks/peaksToRanges.ts +11 -17
  108. package/src/peaks/util/determineRealTop.ts +6 -9
  109. package/src/peaks/util/jAnalyzer.ts +14 -16
  110. package/src/peaks/util/peakOptimizer.ts +4 -3
  111. package/src/prediction/predictAll.ts +5 -5
  112. package/src/prediction/predictHSQC.ts +4 -1
  113. package/src/prediction/predictProton.ts +1 -1
  114. package/src/prediction/utils/getFilteredIDiaIDs.ts +1 -2
  115. package/src/prediction/utils/getNuclei.ts +3 -3
  116. package/src/prediction/utils/getPredictions.ts +3 -3
  117. package/src/prediction/utils/queryByHOSE.ts +1 -1
  118. package/src/ranges/rangesToXY.ts +12 -5
  119. package/src/signal/signalJoinCouplings.ts +3 -3
  120. package/src/signals/signalsJoin.ts +7 -7
  121. package/src/signals/signalsToXY.ts +3 -3
  122. package/src/signals/simulation/simulate1D.ts +4 -3
  123. package/src/signals/simulation/splitSpinSystem.ts +10 -2
  124. package/src/types/NMRPeak1D.ts +3 -9
  125. package/src/types/NMRSignal2D.ts +7 -7
  126. package/src/types/NMRZone.ts +6 -6
  127. package/src/types/dataStructure.ts +1 -1
  128. package/src/types/jcoupling.ts +1 -1
  129. package/src/types/ml-matrix-peaks-finder/index.d.ts +2 -2
  130. package/src/types/ml-simple-clustering/index.d.ts +1 -1
  131. package/src/types/ml-spectra-processing/index.d.ts +8 -2
  132. package/src/types/modules/nmr-parser.ts +17 -0
  133. package/src/types/openchemlib-utils/index..d.ts +17 -6
  134. package/src/types/prediction1D.ts +2 -2
  135. package/src/utilities/joinPatterns.ts +0 -1
  136. package/src/xy/xyAutoPeaksPicking.ts +19 -58
  137. package/src/xyz/{xyzAutoPeaksPicking.ts → xyzAutoZonesPicking.ts} +40 -24
  138. package/src/xyz/xyzJResAnalyzer.ts +4 -4
  139. package/CHANGELOG.md +0 -543
  140. package/lib/types/MPFPeak.d.ts +0 -9
  141. package/lib/types/MPFPeak.js +0 -3
  142. package/lib/types/MPFPeak.js.map +0 -1
  143. package/lib/xyz/xyzAutoPeaksPicking.js.map +0 -1
  144. package/lib-esm/types/MPFPeak.js +0 -2
  145. package/lib-esm/types/MPFPeak.js.map +0 -1
  146. package/lib-esm/xyz/xyzAutoPeaksPicking.js.map +0 -1
  147. package/src/types/MPFPeak.ts +0 -9
  148. package/src/types/ml-gsd/index.d.ts +0 -164
package/lib/assignment/get13CAssignments.js.map CHANGED
@@ -1 +1 @@
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package/lib/assignment/utils/buildAssignments.js CHANGED
@@ -40,7 +40,6 @@ async function buildAssignments(props) {
40
40
  predictions,
41
41
  targets,
42
42
  });
43
- console.log('possibles', possibleAssignmentMap);
44
43
  const diaIDPeerPossibleAssignment = Object.keys(possibleAssignmentMap);
45
44
  let partial = fillPartial(nSources);
46
45
  store = {
package/lib/assignment/utils/buildAssignments.js.map CHANGED
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1
+ {"version":3,"file":"buildAssignments.js","sourceRoot":"","sources":["../../../src/assignment/utils/buildAssignments.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAkC;AAIlC,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"}
package/lib/assignment/utils/createMapPossibleAssignments.js CHANGED
@@ -5,7 +5,6 @@ function createMapPossibleAssignments(props) {
5
5
  const { restrictionByCS, predictions, targets, useIntegrationRestriction } = props;
6
6
  const { tolerance: toleranceCS, chemicalShiftRestriction } = restrictionByCS;
7
7
  let errorAbs = Math.abs(toleranceCS);
8
- console.log('use INT', useIntegrationRestriction);
9
8
  const expandMap = {};
10
9
  for (const diaID in predictions) {
11
10
  let prediction = predictions[diaID];
package/lib/assignment/utils/createMapPossibleAssignments.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"createMapPossibleAssignments.js","sourceRoot":"","sources":["../../../src/assignment/utils/createMapPossibleAssignments.ts"],"names":[],"mappings":";;;AAoBA,SAAgB,4BAA4B,CAC1C,KAAmC;IAEnC,MAAM,EAAE,eAAe,EAAE,WAAW,EAAE,OAAO,EAAE,yBAAyB,EAAE,GACxE,KAAK,CAAC;IAER,MAAM,EAAE,SAAS,EAAE,WAAW,EAAE,wBAAwB,EAAE,GAAG,eAAe,CAAC;IAE7E,IAAI,QAAQ,GAAG,IAAI,CAAC,GAAG,CAAC,WAAW,CAAC,CAAC;IACrC,OAAO,CAAC,GAAG,CAAC,SAAS,EAAE,yBAAyB,CAAC,CAAA;IACjD,MAAM,SAAS,GAA0B,EAAE,CAAC;IAC5C,KAAK,MAAM,KAAK,IAAI,WAAW,EAAE;QAC/B,IAAI,UAAU,GAAG,WAAW,CAAC,KAAK,CAAC,CAAC;QACpC,IAAI,UAAU,CAAC,KAAK;YAAE,UAAU,CAAC,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,CAAC,CAAC;QACpE,SAAS,CAAC,KAAK,CAAC,GAAG,EAAE,CAAC;QAEtB,IAAI,OAAO,EAAE;YACX,KAAK,MAAM,QAAQ,IAAI,OAAO,EAAE;gBAC9B,IAAI,MAAM,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;gBAC/B,MAAM,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;gBAC/B,MAAM,EAAE,WAAW,EAAE,GAAG,MAAM,CAAC;gBAE/B,MAAM,eAAe,GAAG,yBAAyB;oBAC/C,CAAC,CAAC,WAAW,GAAG,CAAC;wBACf,CAAC,CAAC,OAAO,GAAG,WAAW,GAAG,CAAC;wBAC3B,CAAC,CAAC,IAAI;oBACR,CAAC,CAAC,IAAI,CAAC;gBAET,IAAI,eAAe,EAAE;oBACnB,IACE,CAAC,wBAAwB;wBACzB,OAAO,UAAU,CAAC,KAAK,KAAK,WAAW,EACvC;wBACA,sCAAsC;wBACtC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;qBACjC;yBAAM;wBACL,IAAI,KAAK,GAAG,QAAQ,CAAC;wBACrB,IAAI,UAAU,CAAC,KAAK,EAAE;4BACpB,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,UAAU,CAAC,KAAK,CAAC,CAAC;yBAC3C;wBACD,MAAM,KAAK,GACT,MAAM,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC;4BACzC,CAAC,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK;4BACzB,CAAC,CAAC,CAAC,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;wBAEpC,IAAI,cAAc,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,GAAG,KAAK,GAAG,QAAQ,CAAC,CAAC;wBACnE,IAAI,cAAc,GAAG,CAAC,GAAG,QAAQ,EAAE;4BACjC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;yBACjC;qBACF;iBACF;aACF;SACF;QACD,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;KAC5B;IACD,OAAO,SAAS,CAAC;AACnB,CAAC;AAxDD,oEAwDC"}
1
+ {"version":3,"file":"createMapPossibleAssignments.js","sourceRoot":"","sources":["../../../src/assignment/utils/createMapPossibleAssignments.ts"],"names":[],"mappings":";;;AAuBA,SAAgB,4BAA4B,CAC1C,KAAmC;IAEnC,MAAM,EAAE,eAAe,EAAE,WAAW,EAAE,OAAO,EAAE,yBAAyB,EAAE,GACxE,KAAK,CAAC;IAER,MAAM,EAAE,SAAS,EAAE,WAAW,EAAE,wBAAwB,EAAE,GAAG,eAAe,CAAC;IAE7E,IAAI,QAAQ,GAAG,IAAI,CAAC,GAAG,CAAC,WAAW,CAAC,CAAC;IACrC,MAAM,SAAS,GAA0B,EAAE,CAAC;IAC5C,KAAK,MAAM,KAAK,IAAI,WAAW,EAAE;QAC/B,IAAI,UAAU,GAAG,WAAW,CAAC,KAAK,CAAC,CAAC;QACpC,IAAI,UAAU,CAAC,KAAK;YAAE,UAAU,CAAC,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,CAAC,CAAC;QACpE,SAAS,CAAC,KAAK,CAAC,GAAG,EAAE,CAAC;QAEtB,IAAI,OAAO,EAAE;YACX,KAAK,MAAM,QAAQ,IAAI,OAAO,EAAE;gBAC9B,IAAI,MAAM,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;gBAC/B,MAAM,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;gBAC/B,MAAM,EAAE,WAAW,EAAE,GAAG,MAAM,CAAC;gBAE/B,MAAM,eAAe,GAAG,yBAAyB;oBAC/C,CAAC,CAAC,WAAW,GAAG,CAAC;wBACf,CAAC,CAAC,OAAO,GAAG,WAAW,GAAG,CAAC;wBAC3B,CAAC,CAAC,IAAI;oBACR,CAAC,CAAC,IAAI,CAAC;gBAET,IAAI,eAAe,EAAE;oBACnB,IACE,CAAC,wBAAwB;wBACzB,OAAO,UAAU,CAAC,KAAK,KAAK,WAAW,EACvC;wBACA,sCAAsC;wBACtC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;qBACjC;yBAAM;wBACL,IAAI,KAAK,GAAG,QAAQ,CAAC;wBACrB,IAAI,UAAU,CAAC,KAAK,EAAE;4BACpB,KAAK,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,EAAE,UAAU,CAAC,KAAK,CAAC,CAAC;yBAC3C;wBACD,MAAM,KAAK,GACT,MAAM,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC,MAAM,GAAG,CAAC;4BACzC,CAAC,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK;4BACzB,CAAC,CAAC,CAAC,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;wBAEpC,IAAI,cAAc,GAAG,IAAI,CAAC,GAAG,CAAC,UAAU,CAAC,KAAK,GAAG,KAAK,GAAG,QAAQ,CAAC,CAAC;wBACnE,IAAI,cAAc,GAAG,CAAC,GAAG,QAAQ,EAAE;4BACjC,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;yBACjC;qBACF;iBACF;aACF;SACF;QACD,SAAS,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;KAC5B;IACD,OAAO,SAAS,CAAC;AACnB,CAAC;AAvDD,oEAuDC"}
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/index.d.ts CHANGED
@@ -19,7 +19,7 @@ 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';
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/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
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+ {"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;YACtC,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"}
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 @@
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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.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
@@ -1 +1 @@
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package/lib/peaks/util/peakOptimizer.d.ts CHANGED
@@ -1,4 +1,4 @@
1
- import type { MPFPeak } from '../../types/MPFPeak';
1
+ import type { Peak2D } from 'ml-matrix-peaks-finder';
2
2
  import type { NMRSignal2D } from '../../types/NMRSignal2D';
3
- export declare function clean(peaks: MPFPeak[], threshold: number): MPFPeak[];
3
+ export declare function clean(peaks: Peak2D[], threshold: number): Peak2D[];
4
4
  export declare function enhanceSymmetry(signals: NMRSignal2D[]): any[];
package/lib/peaks/util/peakOptimizer.js.map CHANGED
@@ -1 +1 @@
1
- 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{"version":3,"file":"peakOptimizer.js","sourceRoot":"","sources":["../../../src/peaks/util/peakOptimizer.ts"],"names":[],"mappings":";;;AAIA,IAAI,aAAa,GAAG,IAAI,CAAC;AACzB,IAAI,SAAS,GAAG,IAAI,CAAC;AAErB,SAAgB,KAAK,CAAC,KAAe,EAAE,SAAiB;IACtD,IAAI,GAAG,GAAG,MAAM,CAAC,iBAAiB,CAAC;IACnC,iCAAiC;IACjC,KAAK,IAAI,CAAC,GAAG,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,IAAI,IAAI,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,GAAG,EAAE;YAC9B,GAAG,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;SAC5B;KACF;IACD,GAAG,IAAI,SAAS,CAAC;IACjB,KAAK,IAAI,CAAC,GAAG,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,IAAI,IAAI,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,GAAG,EAAE;YAC9B,KAAK,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;SACpB;KACF;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAfD,sBAeC;AAED,SAAgB,eAAe,CAAC,OAAsB;IACpD,IAAI,UAAU,GAAG,oBAAoB,CAAC,OAAO,CAAC,CAAC;IAC/C,IAAI,MAAM,GAAG,OAAO,CAAC,KAAK,EAAE,CAAC;IAE7B,sDAAsD;IACtD,IAAI,IAAI,CAAC;IACT,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3C,IAAI,MAAM,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QACvB,IAAI,MAAM,CAAC,KAAK,IAAI,MAAM,CAAC,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE;YAC3C,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC;SACpB;QACD,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;YAC1B,IAAI,KAAK,GAAG,KAAK,CAAC,MAAM,EAAE,UAAU,EAAE,MAAM,EAAE,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC;YACxD,IAAI,KAAK,IAAI,CAAC,EAAE;gBACd,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC;gBACtB,UAAU,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC;aAC3B;SACF;KACF;IACD,4DAA4D;IAC5D,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3C,IAAI,MAAM,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QACvB,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;YAC1B,IAAI,GAAG,eAAe,CAAC,MAAM,EAAE,UAAU,EAAE,MAAM,EAAE,IAAI,CAAC,CAAC;YACzD,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,IAAI,CAAC;YACzB,sDAAsD;SACvD;KACF;IAED,kFAAkF;IAClF,wFAAwF;IACxF,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3C,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,EAAE;YAClD,KAAK,EAAE,CAAC;YACR,KAAK,IAAI,uBAAuB,CAC9B,MAAM,EACN,UAAU,EACV,MAAM,CAAC,CAAC,CAAC,EACT,UAAU,CAAC,CAAC,CAAC,CACd,CAAC;SACH;QACD,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;YACnD,KAAK,EAAE,CAAC;SACT;KACF;IAED,IAAI,QAAQ,GAAG,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC;IAChC,KAAK,EAAE,CAAC;IACR,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3C,IACE,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC;YAChD,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,EAChD;YACA,QAAQ,CAAC,KAAK,EAAE,CAAC,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;SAC/B;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AA1DD,0CA0DC;AAED,2DAA2D;AAC3D,oCAAoC;AACpC,kDAAkD;AAClD,+BAA+B;AAC/B,iBAAiB;AACjB,8CAA8C;AAC9C,QAAQ;AACR,MAAM;AACN,IAAI;AAEJ,SAAS,uBAAuB,CAC9B,MAAqB,EACrB,UAAsB,EACtB,UAAuB,EACvB,QAAkB;IAElB,qBAAqB;IACrB,IAAI,KAAK,GAAG,KAAK,CAAC,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,CAAC,QAAQ,CAAC,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC;IACtE,IAAI,UAAU,GAAG,CAAC,CAAC;IACnB,IAAI,SAAc,CAAC;IACnB,IAAI,OAAO,GAAG,IAAI,CAAC;IACnB,IAAI,KAAK,GAAG,CAAC,EAAE;QACb,iEAAiE;QACjE,SAAS,GAAG;YACV,CAAC,EAAE;gBACD,OAAO,EAAE,UAAU,CAAC,CAAC,CAAC,OAAO;gBAC7B,UAAU,EAAE,UAAU,CAAC,CAAC,CAAC,UAAU;gBACnC,KAAK,EAAE,UAAU,CAAC,CAAC,CAAC,KAAK;aAC1B;YACD,CAAC,EAAE;gBACD,OAAO,EAAE,UAAU,CAAC,CAAC,CAAC,OAAO;gBAC7B,UAAU,EAAE,UAAU,CAAC,CAAC,CAAC,UAAU;gBACnC,KAAK,EAAE,UAAU,CAAC,CAAC,CAAC,KAAK;aAC1B;YACD,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,UAAU,CAAC,CAAC,CAAC,KAAK,EAAE,CAAC,EAAE,UAAU,CAAC,CAAC,CAAC,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC;SAChE,CAAC;QACF,MAAM,CAAC,IAAI,CAAC,SAAS,CAAC,CAAC;QACvB,OAAO,GAAG,CAAC,CAAC,QAAQ,CAAC,CAAC,CAAC,EAAE,QAAQ,CAAC,CAAC,CAAC,CAAC,CAAC;QACtC,UAAU,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;QACzB,UAAU,EAAE,CAAC;KACd;IACD,2BAA2B;IAC3B,IAAI,MAAM,CAAC;IACX,IAAI,KAAK,GAAG,KAAK,CAAC;IAClB,IAAI,KAAK,GAAG,KAAK,CAAC;IAClB,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC3C,MAAM,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;QACnB,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,EAAE;YAC1B,IAAI,IAAI,CAAC,GAAG,CAAC,MAAM,CAAC,CAAC,CAAC,KAAK,GAAG,UAAU,CAAC,CAAC,CAAC,KAAK,CAAC,GAAG,aAAa,EAAE;gBACjE,KAAK,GAAG,IAAI,CAAC;aACd;YACD,IAAI,IAAI,CAAC,GAAG,CAAC,MAAM,CAAC,CAAC,CAAC,KAAK,GAAG,UAAU,CAAC,CAAC,CAAC,KAAK,CAAC,GAAG,aAAa,EAAE;gBACjE,KAAK,GAAG,IAAI,CAAC;aACd;SACF;KACF;IACD,IAAI,KAAK,KAAK,KAAK,EAAE;QACnB,SAAS,GAAG;YACV,CAAC,EAAE;gBACD,KAAK,EAAE,UAAU,CAAC,CAAC,CAAC,KAAK;gBACzB,OAAO,EAAE,UAAU,CAAC,CAAC,CAAC,OAAO;gBAC7B,UAAU,EAAE,UAAU,CAAC,CAAC,CAAC,UAAU;aACpC;YACD,CAAC,EAAE;gBACD,KAAK,EAAE,UAAU,CAAC,CAAC,CAAC,KAAK;gBACzB,OAAO,EAAE,UAAU,CAAC,CAAC,CAAC,OAAO;gBAC7B,UAAU,EAAE,UAAU,CAAC,CAAC,CAAC,UAAU;aACpC;YACD,KAAK,EAAE,CAAC,EAAE,CAAC,EAAE,UAAU,CAAC,CAAC,CAAC,KAA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package/lib/prediction/predictAll.js CHANGED
@@ -20,7 +20,7 @@ async function predictAll(molecule, options = {}) {
20
20
  }
21
21
  predictions = {
22
22
  H: xPrediction,
23
- C: yPrediction
23
+ C: yPrediction,
24
24
  };
25
25
  const { molfile, diaIDs } = xPrediction;
26
26
  const spectra = {
package/lib/prediction/predictAll.js.map CHANGED
@@ -1 +1 @@
1
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package/lib/prediction/predictHSQC.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":";;;AAIA,mDAAsE;AACtE,mDAAsE;AACtE,iDAAyD;AAwCzD;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAAC,QAAkB,EAAE,UAA8B,EAAE;IACpF,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GACf,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,WAAW;QACX,cAAc;QACd,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AApBD,kCAoBC"}
1
+ {"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":";;;AAIA,mDAAsE;AACtE,mDAAsE;AACtE,iDAAyD;AAwCzD;;;GAGG;AAEI,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GACf,GAAG,OAAO,CAAC;IAEZ,OAAO,IAAA,qBAAS,EAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,WAAW;QACX,cAAc;QACd,YAAY;KACb,CAAC,CAAC;AACL,CAAC;AAvBD,kCAuBC"}
package/lib/prediction/predictProton.js CHANGED
@@ -76,7 +76,7 @@ function protonParser(result, molecule, diaIDs) {
76
76
  atoms: [linked],
77
77
  diaIDs: [diaIDs[linked]],
78
78
  multiplicity: 'd',
79
- distance: distanceMatrix[atom][linked],
79
+ pathLength: distanceMatrix[atom][linked],
80
80
  });
81
81
  signal.js.sort((a, b) => b.coupling - a.coupling);
82
82
  }
package/lib/prediction/predictProton.js.map CHANGED
@@ -1 +1 @@
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package/lib/prediction/utils/getFilteredIDiaIDs.js.map CHANGED
@@ -1 +1 @@
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+ {"version":3,"file":"getFilteredIDiaIDs.js","sourceRoot":"","sources":["../../../src/prediction/utils/getFilteredIDiaIDs.ts"],"names":[],"mappings":";;;AACA,yDAI2B;AAS3B,SAAgB,kBAAkB,CAChC,QAAkB,EAClB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,QAAQ,CAAC,mBAAmB,EAAE,CAAC;IAC/B,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,SAAS,EAAE,CAAC;IAErC,IAAI,aAAa,GAAG,IAAA,mDAA+B,EAAC,QAAQ,CAAC,CAAC;IAE9D,IAAI,YAAY,GAAG,aAAa;SAC7B,MAAM,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,SAAS,KAAK,GAAG,CAAC;SAClC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QACb,IAAI,CAAC,CAAC,SAAS,KAAK,CAAC,CAAC,SAAS,EAAE;YAC/B,OAAO,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,OAAO,CAAC;SAC9B;QACD,OAAO,CAAC,CAAC,SAAS,GAAG,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;IAC5C,CAAC,CAAQ,CAAC;IAEZ,MAAM,GAAG,GAAG,QAAQ,CAAC,MAAM,EAAE,CAAC;IAC9B,KAAK,MAAM,KAAK,IAAI,YAAY,EAAE;QAChC,KAAK,CAAC,IAAI,GAAG,IAAA,oDAAgC,EAC3C,GAAG,CAAC,QAAQ,CAAC,UAAU,CAAC,KAAK,CAAC,KAAK,CAAC,EACpC;YACE,aAAa;SACd,CACF,CAAC;KACH;IAED,IAAI,QAAQ,GAAG;QACb,OAAO;QACP,YAAY,EAAE,YAAqC;QACnD,aAAa;KACd,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAxCD,gDAwCC"}
package/lib/prediction/utils/getNuclei.js CHANGED
@@ -6,7 +6,7 @@ const nucleusMap = {
6
6
  c: '13C',
7
7
  };
8
8
  function getNuclei(input) {
9
- return Object.values(input).map((e) => (nucleusMap[e.toLowerCase()]));
9
+ return Object.values(input).map((e) => nucleusMap[e.toLowerCase()]);
10
10
  }
11
11
  exports.getNuclei = getNuclei;
12
12
  //# sourceMappingURL=getNuclei.js.map
package/lib/prediction/utils/getNuclei.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"getNuclei.js","sourceRoot":"","sources":["../../../src/prediction/utils/getNuclei.ts"],"names":[],"mappings":";;;AAAA,MAAM,UAAU,GAA6B;IAC3C,CAAC,EAAE,IAAI;IACP,CAAC,EAAE,KAAK;CACT,CAAC;AAEF,SAAgB,SAAS,CAAC,KAA8B;IACtD,OAAO,MAAM,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,UAAU,CAAC,CAAC,CAAC,WAAW,EAAE,CAAC,CAAC,CAAC,CAAC;AACxE,CAAC;AAFD,8BAEC"}
1
+ {"version":3,"file":"getNuclei.js","sourceRoot":"","sources":["../../../src/prediction/utils/getNuclei.ts"],"names":[],"mappings":";;;AAAA,MAAM,UAAU,GAA8B;IAC5C,CAAC,EAAE,IAAI;IACP,CAAC,EAAE,KAAK;CACT,CAAC;AAEF,SAAgB,SAAS,CAAC,KAAgC;IACxD,OAAO,MAAM,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,UAAU,CAAC,CAAC,CAAC,WAAW,EAAE,CAAC,CAAC,CAAC;AACtE,CAAC;AAFD,8BAEC"}