nmr-processing 9.1.0 → 9.2.0-pre.1668170175

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 (133) hide show
  1. package/lib/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
  2. package/lib/index.d.ts +4 -2
  3. package/lib/index.js +2 -0
  4. package/lib/index.js.map +1 -1
  5. package/lib/prediction/{prediction1D.d.ts → Prediction1D.d.ts} +0 -0
  6. package/lib/prediction/{prediction1D.js → Prediction1D.js} +1 -1
  7. package/lib/prediction/Prediction1D.js.map +1 -0
  8. package/lib/prediction/predictAll.d.ts +1 -1
  9. package/lib/prediction/predictAll.js.map +1 -1
  10. package/lib/prediction/predictAllSpectra.js +2 -2
  11. package/lib/prediction/predictAllSpectra.js.map +1 -1
  12. package/lib/prediction/predictCOSY.d.ts +1 -1
  13. package/lib/prediction/predictCOSY.js.map +1 -1
  14. package/lib/prediction/predictCarbon.d.ts +1 -1
  15. package/lib/prediction/predictHMBC.d.ts +1 -1
  16. package/lib/prediction/predictHMBC.js.map +1 -1
  17. package/lib/prediction/predictHSQC.d.ts +1 -1
  18. package/lib/prediction/predictHSQC.js.map +1 -1
  19. package/lib/prediction/predictProton.d.ts +1 -1
  20. package/lib/prediction/utils/fetchPrediction.d.ts +1 -1
  21. package/lib/prediction/utils/getPredictions.d.ts +1 -1
  22. package/lib/prediction/utils/predict2D.d.ts +1 -1
  23. package/lib/prediction/utils/predict2D.js +1 -1
  24. package/lib/prediction/utils/predict2D.js.map +1 -1
  25. package/lib/signals/{jcoupling.d.ts → Jcoupling.d.ts} +0 -0
  26. package/lib/signals/{jcoupling.js → Jcoupling.js} +1 -1
  27. package/lib/signals/Jcoupling.js.map +1 -0
  28. package/lib/signals/NMRSignal1D.d.ts +1 -1
  29. package/lib/signals/addDummySignals.js +12 -7
  30. package/lib/signals/addDummySignals.js.map +1 -1
  31. package/lib/signals/optimization/defaultParameters.d.ts +1 -0
  32. package/lib/signals/optimization/defaultParameters.js +36 -0
  33. package/lib/signals/optimization/defaultParameters.js.map +1 -0
  34. package/lib/signals/optimization/directOptimization.d.ts +20 -0
  35. package/lib/signals/optimization/directOptimization.js +32 -0
  36. package/lib/signals/optimization/directOptimization.js.map +1 -0
  37. package/lib/signals/optimization/getInternalSignals.d.ts +54 -0
  38. package/lib/signals/optimization/getInternalSignals.js +150 -0
  39. package/lib/signals/optimization/getInternalSignals.js.map +1 -0
  40. package/lib/signals/optimization/getSumOfShapes.d.ts +4 -0
  41. package/lib/signals/optimization/getSumOfShapes.js +46 -0
  42. package/lib/signals/optimization/getSumOfShapes.js.map +1 -0
  43. package/lib/signals/optimization/signalsToPointXY.d.ts +9 -0
  44. package/lib/signals/optimization/signalsToPointXY.js +24 -0
  45. package/lib/signals/optimization/signalsToPointXY.js.map +1 -0
  46. package/lib/signals/optimizeSignals.d.ts +40 -0
  47. package/lib/signals/optimizeSignals.js +108 -0
  48. package/lib/signals/optimizeSignals.js.map +1 -0
  49. package/lib/signals/signalsJoin.d.ts +1 -1
  50. package/lib/signals/signalsToFID.d.ts +13 -0
  51. package/lib/signals/signalsToFID.js +56 -0
  52. package/lib/signals/signalsToFID.js.map +1 -0
  53. package/lib/signals/simulation/simulateXYPeaks.js +1 -1
  54. package/lib/signals/simulation/simulateXYPeaks.js.map +1 -1
  55. package/lib/xy/xyAutoPeaksPicking.d.ts +2 -2
  56. package/lib/xy/xyAutoPeaksPicking.js +2 -2
  57. package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
  58. package/lib/xy/xyPeaksOptimization.js +2 -1
  59. package/lib/xy/xyPeaksOptimization.js.map +1 -1
  60. package/lib-esm/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
  61. package/lib-esm/index.js +2 -0
  62. package/lib-esm/index.js.map +1 -1
  63. package/lib-esm/prediction/Prediction1D.js +2 -0
  64. package/lib-esm/prediction/Prediction1D.js.map +1 -0
  65. package/lib-esm/prediction/predictAll.js.map +1 -1
  66. package/lib-esm/prediction/predictAllSpectra.js +2 -2
  67. package/lib-esm/prediction/predictAllSpectra.js.map +1 -1
  68. package/lib-esm/prediction/predictCOSY.js.map +1 -1
  69. package/lib-esm/prediction/predictHMBC.js.map +1 -1
  70. package/lib-esm/prediction/predictHSQC.js.map +1 -1
  71. package/lib-esm/prediction/utils/predict2D.js +1 -1
  72. package/lib-esm/prediction/utils/predict2D.js.map +1 -1
  73. package/lib-esm/signals/Jcoupling.js +2 -0
  74. package/lib-esm/signals/Jcoupling.js.map +1 -0
  75. package/lib-esm/signals/addDummySignals.js +12 -7
  76. package/lib-esm/signals/addDummySignals.js.map +1 -1
  77. package/lib-esm/signals/optimization/defaultParameters.js +33 -0
  78. package/lib-esm/signals/optimization/defaultParameters.js.map +1 -0
  79. package/lib-esm/signals/optimization/directOptimization.js +25 -0
  80. package/lib-esm/signals/optimization/directOptimization.js.map +1 -0
  81. package/lib-esm/signals/optimization/getInternalSignals.js +146 -0
  82. package/lib-esm/signals/optimization/getInternalSignals.js.map +1 -0
  83. package/lib-esm/signals/optimization/getSumOfShapes.js +42 -0
  84. package/lib-esm/signals/optimization/getSumOfShapes.js.map +1 -0
  85. package/lib-esm/signals/optimization/signalsToPointXY.js +20 -0
  86. package/lib-esm/signals/optimization/signalsToPointXY.js.map +1 -0
  87. package/lib-esm/signals/optimizeSignals.js +104 -0
  88. package/lib-esm/signals/optimizeSignals.js.map +1 -0
  89. package/lib-esm/signals/signalsToFID.js +52 -0
  90. package/lib-esm/signals/signalsToFID.js.map +1 -0
  91. package/lib-esm/signals/simulation/simulateXYPeaks.js +1 -1
  92. package/lib-esm/signals/simulation/simulateXYPeaks.js.map +1 -1
  93. package/lib-esm/xy/xyAutoPeaksPicking.js +3 -3
  94. package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
  95. package/lib-esm/xy/xyPeaksOptimization.js +2 -1
  96. package/lib-esm/xy/xyPeaksOptimization.js.map +1 -1
  97. package/package.json +3 -2
  98. package/src/assignment/utils/getAssignment/buildAssignments.ts +1 -1
  99. package/src/index.ts +4 -2
  100. package/src/prediction/{prediction1D.ts → Prediction1D.ts} +0 -0
  101. package/src/prediction/predictAll.ts +1 -1
  102. package/src/prediction/predictAllSpectra.ts +2 -2
  103. package/src/prediction/predictCOSY.ts +1 -1
  104. package/src/prediction/predictCarbon.ts +1 -1
  105. package/src/prediction/predictHMBC.ts +1 -1
  106. package/src/prediction/predictHSQC.ts +1 -1
  107. package/src/prediction/predictProton.ts +1 -1
  108. package/src/prediction/utils/fetchPrediction.ts +1 -1
  109. package/src/prediction/utils/getPredictions.ts +1 -1
  110. package/src/prediction/utils/predict2D.ts +2 -2
  111. package/src/signal/signalJoinCouplings.ts +1 -1
  112. package/src/signals/{jcoupling.ts → Jcoupling.ts} +0 -0
  113. package/src/signals/NMRSignal1D.ts +1 -1
  114. package/src/signals/addDummySignals.ts +17 -7
  115. package/src/signals/optimization/defaultParameters.ts +45 -0
  116. package/src/signals/optimization/directOptimization.ts +49 -0
  117. package/src/signals/optimization/getInternalSignals.ts +287 -0
  118. package/src/signals/optimization/getSumOfShapes.ts +54 -0
  119. package/src/signals/optimization/signalsToPointXY.ts +37 -0
  120. package/src/signals/optimizeSignals.ts +173 -0
  121. package/src/signals/signalsJoin.ts +1 -1
  122. package/src/signals/signalsToFID.ts +84 -0
  123. package/src/signals/signalsToXY.ts +1 -1
  124. package/src/signals/simulation/signalsToSpinSystem.ts +1 -1
  125. package/src/signals/simulation/simulateXYPeaks.ts +1 -2
  126. package/src/xy/xyAutoPeaksPicking.ts +10 -6
  127. package/src/xy/xyPeaksOptimization.ts +3 -1
  128. package/lib/prediction/prediction1D.js.map +0 -1
  129. package/lib/signals/jcoupling.js.map +0 -1
  130. package/lib-esm/prediction/prediction1D.js +0 -2
  131. package/lib-esm/prediction/prediction1D.js.map +0 -1
  132. package/lib-esm/signals/jcoupling.js +0 -2
  133. package/lib-esm/signals/jcoupling.js.map +0 -1
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package/lib-esm/index.js CHANGED
@@ -19,6 +19,8 @@ export * from './ranges/rangesToXY';
19
19
  export * from './signals/signalsToRanges';
20
20
  export * from './signals/signalsToXY';
21
21
  export * from './signals/signals2DToZ';
22
+ export * from './signals/optimizeSignals';
23
+ export * from './signals/signalsToFID';
22
24
  export * from './utilities/resurrect';
23
25
  export * from './utilities/rangeFromSignal';
24
26
  export * from './utilities/getFrequency';
@@ -1 +1 @@
1
- {"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AAEvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AAEzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AAEtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC"}
1
+ {"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AACzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,gCAAgC,CAAC;AAE/C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AACvC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,wBAAwB,CAAC;AAEvC,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AAEzC,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AAEtC,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC"}
@@ -0,0 +1,2 @@
1
+ export {};
2
+ //# sourceMappingURL=Prediction1D.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"Prediction1D.js","sourceRoot":"","sources":["../../src/prediction/Prediction1D.ts"],"names":[],"mappings":""}
@@ -1 +1 @@
1
- {"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AAEtE,OAAO,EAAE,cAAc,EAAE,MAAM,wBAAwB,CAAC;AAmDxD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,IAAI,EACF,IAAI,GAAG,GAAG,EACV,EAAE,GAAG,GAAG,EACR,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,cAAc,CACtC,IAAI,EACJ,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,MAAM,WAAW,GAAG,MAAM,cAAc,CACtC,EAAE,EACF,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,EAAE;QAChC,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;KACnD;IAED,WAAW,GAAG;QACZ,CAAC,EAAE,WAAW;QACd,CAAC,EAAE,WAAW;KACf,CAAC;IAEF,MAAM,EAAE,OAAO,EAAE,MAAM,EAAE,GAAG,WAAW,CAAC;IAExC,MAAM,OAAO,GAAQ;QACnB,MAAM,EAAE,WAAW,CAAC,CAAC;QACrB,MAAM,EAAE,WAAW,CAAC,CAAC;KACtB,CAAC;IAEF,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IAEH,KAAK,MAAM,GAAG,IAAI,OAAO,EAAE;QACzB,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,CAAC;QAC5B,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;KAC5B;IAED,OAAO;QACL,OAAO;QACP,MAAM;QACN,GAAG,OAAO;KACX,CAAC;AACJ,CAAC"}
1
+ {"version":3,"file":"predictAll.js","sourceRoot":"","sources":["../../src/prediction/predictAll.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,WAAW,EAAE,MAAM,eAAe,CAAC;AAC5C,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,cAAc,EAAE,MAAM,wBAAwB,CAAC;AAmDxD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,UAAU,CAC9B,QAAkB,EAClB,UAA6B,EAAE;IAE/B,IAAI,EACF,IAAI,GAAG,GAAG,EACV,EAAE,GAAG,GAAG,EACR,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GAAG,EAAE,GACpB,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,cAAc,CACtC,IAAI,EACJ,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,MAAM,WAAW,GAAG,MAAM,cAAc,CACtC,EAAE,EACF,QAAQ,EACR,cAAc,EACd,SAAS,EACT,WAAW,CACZ,CAAC;IAEF,IAAI,CAAC,WAAW,IAAI,CAAC,WAAW,EAAE;QAChC,MAAM,IAAI,KAAK,CAAC,gCAAgC,CAAC,CAAC;KACnD;IAED,WAAW,GAAG;QACZ,CAAC,EAAE,WAAW;QACd,CAAC,EAAE,WAAW;KACf,CAAC;IAEF,MAAM,EAAE,OAAO,EAAE,MAAM,EAAE,GAAG,WAAW,CAAC;IAExC,MAAM,OAAO,GAAQ;QACnB,MAAM,EAAE,WAAW,CAAC,CAAC;QACrB,MAAM,EAAE,WAAW,CAAC,CAAC;KACtB,CAAC;IAEF,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IACH,OAAO,CAAC,IAAI,GAAG,MAAM,WAAW,CAAC,QAAQ,EAAE;QACzC,WAAW;QACX,YAAY;KACb,CAAC,CAAC;IAEH,KAAK,MAAM,GAAG,IAAI,OAAO,EAAE;QACzB,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,OAAO,CAAC;QAC5B,OAAO,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,CAAC;KAC5B;IAED,OAAO;QACL,OAAO;QACP,MAAM;QACN,GAAG,OAAO;KACX,CAAC;AACJ,CAAC"}
@@ -11,8 +11,8 @@ export async function predictAllSpectra(molecule, options = {}) {
11
11
  ...{
12
12
  proton: { from: 0, to: 14 },
13
13
  carbon: { from: 0, to: 200 },
14
- nbPoints: 4098,
15
- lineWidth: 0.03,
14
+ nbPoints: 65536,
15
+ lineWidth: 1,
16
16
  },
17
17
  ...(simulationOptions.oneD || {}),
18
18
  };
@@ -1 +1 @@
1
- {"version":3,"file":"predictAllSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictAllSpectra.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,YAAY,EAAE,MAAM,yBAAyB,CAAC;AACvD,OAAO,EAAsB,WAAW,EAAE,MAAM,wBAAwB,CAAC;AACzE,OAAO,EAAE,YAAY,EAAE,MAAM,2BAA2B,CAAC;AAEzD,OAAO,EAAqB,UAAU,EAAE,MAAM,cAAc,CAAC;AA8B7D,MAAM,CAAC,KAAK,UAAU,iBAAiB,CACrC,QAAkB,EAClB,UAAoC,EAAE;IAEtC,MAAM,EACJ,UAAU,EAAE,iBAAiB,GAAG,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,EAAE,EAAuB,EAC3E,UAAU,EAAE,iBAAiB,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,UAAU,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAClE,MAAM,OAAO,GAAU,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,OAAO,EAAE,WAAW,CAAC,OAAO,EAAE,CAAC,EAAE,CAAC;IAE1E,MAAM,WAAW,GAAgB;QAC/B,GAAG;YACD,MAAM,EAAE,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,EAAE,EAAE;YAC3B,MAAM,EAAE,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,GAAG,EAAE;YAC5B,QAAQ,EAAE,IAAI;YACd,SAAS,EAAE,IAAI;SAChB;QACD,GAAG,CAAC,iBAAiB,CAAC,IAAI,IAAI,EAAE,CAAC;KAClC,CAAC;IAEF,MAAM,WAAW,GAAgB;QAC/B,GAAG;YACD,IAAI,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE;YAChE,EAAE,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,EAAE,EAAE;YAC1D,QAAQ,EAAE,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE;SAC/B;QACD,GAAG,CAAC,iBAAiB,CAAC,IAAI,IAAI,EAAE,CAAC;KAClC,CAAC;IAEF,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,QAAQ,UAAU,EAAE;YAClB,KAAK,QAAQ,CAAC;YACd,KAAK,QAAQ,CAAC,CAAC;gBACb,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,QAAQ,EAAE,WAAW,CAAC,QAAQ;oBAC9B,SAAS,EAAE,WAAW,CAAC,SAAS;oBAChC,GAAG,WAAW,CAAC,UAAU,CAAC;oBAC1B,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC,CAAC;gBACX,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,GAAG,WAAW;oBACd,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD;gBACE,MAAM;SACT;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AAOD,SAAS,aAAa,CAAC,UAAe,EAAE,OAA6B;IACnE,MAAM,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,UAAU,CAAC;IAC9C,MAAM,EAAE,SAAS,EAAE,aAAa,EAAE,UAAU,EAAE,GAAG,OAAO,CAAC;IAEzD,MAAM,KAAK,GAAG,UAAU,CAAC,MAAM,CAAC,CAAC;IACjC,MAAM,SAAS,GAAG,kBAAkB,CAAC,MAAM,EAAE,aAAa,CAAC,CAAC;IAE5D,MAAM,YAAY,GAAG,YAAY,CAAC,OAAO,EAAE;QACzC,GAAG,OAAO;QACV,KAAK;QACL,MAAM,EAAE,CAAC;KACV,CAAC,CAAC;IAEH,MAAM,QAAQ,GAAG;QACf,IAAI,EAAE,EAAE,GAAG,YAAY,EAAE,KAAK,EAAE,IAAI,EAAE;QACtC,IAAI,EAAE;YACJ,OAAO,EAAE,MAAM;YACf,eAAe,EAAE,SAAS;YAC1B,aAAa,EAAE,SAAS;YACxB,aAAa,EAAE,UAAU;YACzB,UAAU,EAAE,IAAI;SACjB;QACD,KAAK,EAAE,EAAE,MAAM,EAAE,KAAK,EAAE;KACzB,CAAC;IACF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,UAAU,CAAC,OAAiB;IACnC,OAAO,OAAO,CAAC,CAAC,CAAC,KAAK,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,EAAE,CAAC;AACnE,CAAC;AAID,SAAS,aAAa,CAAC,UAAe,EAAE,OAA6B;IACnE,MAAM,EAAE,SAAS,GAAG,GAAG,EAAE,UAAU,EAAE,GAAG,OAAO,CAAC;IAChD,MAAM,EAAE,OAAO,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;IACxC,MAAM,aAAa,GAAG,kBAAkB,CAAC,OAAO,EAAE,SAAS,CAAW,CAAC;IACvE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,WAAW,CAAC,OAAO,EAAE;QACpC,GAAG,OAAO;QACV,SAAS,EAAE,aAAa;KACzB,CAAC,CAAC;IACH,MAAM,QAAQ,GAAG;QACf,oDAAoD;QACpD,IAAI,EAAE,EAAE,CAAC,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE;QACvD,IAAI,EAAE;YACJ,OAAO,EAAE,UAAU,CAAC,OAAO;YAC3B,SAAS,EAAE,CAAC;YACZ,eAAe,EAAE,aAAa;YAC9B,aAAa,EAAE,aAAa;YAC5B,aAAa,EAAE,YAAY;YAC3B,UAAU;YACV,IAAI,EAAE,IAAI;SACX;QACD,MAAM,EAAE,EAAE,MAAM,EAAE,UAAU,CAAC,MAAM,EAAE;KACtC,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,kBAAkB,CACzB,OAA0B,EAC1B,SAAiB;IAEjB,IAAI,OAAO,OAAO,KAAK,QAAQ,EAAE;QAC/B,OAAO,YAAY,CAAC,OAAO,EAAE,EAAE,OAAO,EAAE,IAAI,EAAE,SAAS,EAAE,CAAC,CAAC;KAC5D;SAAM,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,OAAO,CAAC,CAAC,CAAC,EAAE;QACpC,OAAO,GAAG,SAAS,IAAI,SAAS,EAAE,CAAC;KACpC;SAAM;QACL,OAAO,GAAG,SAAS,IAAI,YAAY,CAAC,OAAO,CAAC,CAAC,CAAC,EAAE;YAC9C,OAAO,EAAE,OAAO,CAAC,CAAC,CAAC;YACnB,SAAS;SACV,CAAC,EAAE,CAAC;KACN;AACH,CAAC"}
1
+ {"version":3,"file":"predictAllSpectra.js","sourceRoot":"","sources":["../../src/prediction/predictAllSpectra.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,YAAY,EAAE,MAAM,yBAAyB,CAAC;AACvD,OAAO,EAAsB,WAAW,EAAE,MAAM,wBAAwB,CAAC;AACzE,OAAO,EAAE,YAAY,EAAE,MAAM,2BAA2B,CAAC;AAEzD,OAAO,EAAqB,UAAU,EAAE,MAAM,cAAc,CAAC;AA8B7D,MAAM,CAAC,KAAK,UAAU,iBAAiB,CACrC,QAAkB,EAClB,UAAoC,EAAE;IAEtC,MAAM,EACJ,UAAU,EAAE,iBAAiB,GAAG,EAAE,IAAI,EAAE,EAAE,EAAE,IAAI,EAAE,EAAE,EAAuB,EAC3E,UAAU,EAAE,iBAAiB,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,MAAM,WAAW,GAAG,MAAM,UAAU,CAAC,QAAQ,EAAE,iBAAiB,CAAC,CAAC;IAClE,MAAM,OAAO,GAAU,EAAE,CAAC;IAC1B,MAAM,MAAM,GAAG,EAAE,OAAO,EAAE,SAAS,EAAE,CAAC,EAAE,OAAO,EAAE,WAAW,CAAC,OAAO,EAAE,CAAC,EAAE,CAAC;IAE1E,MAAM,WAAW,GAAgB;QAC/B,GAAG;YACD,MAAM,EAAE,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,EAAE,EAAE;YAC3B,MAAM,EAAE,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,GAAG,EAAE;YAC5B,QAAQ,EAAE,KAAK;YACf,SAAS,EAAE,CAAC;SACb;QACD,GAAG,CAAC,iBAAiB,CAAC,IAAI,IAAI,EAAE,CAAC;KAClC,CAAC;IAEF,MAAM,WAAW,GAAgB;QAC/B,GAAG;YACD,IAAI,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,IAAI,EAAE;YAChE,EAAE,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,EAAE,EAAE,CAAC,EAAE,WAAW,CAAC,MAAM,CAAC,EAAE,EAAE;YAC1D,QAAQ,EAAE,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE;SAC/B;QACD,GAAG,CAAC,iBAAiB,CAAC,IAAI,IAAI,EAAE,CAAC;KAClC,CAAC;IAEF,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,QAAQ,UAAU,EAAE;YAClB,KAAK,QAAQ,CAAC;YACd,KAAK,QAAQ,CAAC,CAAC;gBACb,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,QAAQ,EAAE,WAAW,CAAC,QAAQ;oBAC9B,SAAS,EAAE,WAAW,CAAC,SAAS;oBAChC,GAAG,WAAW,CAAC,UAAU,CAAC;oBAC1B,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC;YACZ,KAAK,MAAM,CAAC,CAAC;gBACX,OAAO,CAAC,IAAI,CACV,aAAa,CAAC,WAAW,CAAC,UAAU,CAAC,EAAE;oBACrC,GAAG,WAAW;oBACd,UAAU;oBACV,SAAS,EAAE,iBAAiB,CAAC,SAAS;iBACvC,CAAC,CACH,CAAC;gBACF,MAAM;aACP;YACD;gBACE,MAAM;SACT;KACF;IAED,OAAO,MAAM,CAAC;AAChB,CAAC;AAOD,SAAS,aAAa,CAAC,UAAe,EAAE,OAA6B;IACnE,MAAM,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,UAAU,CAAC;IAC9C,MAAM,EAAE,SAAS,EAAE,aAAa,EAAE,UAAU,EAAE,GAAG,OAAO,CAAC;IAEzD,MAAM,KAAK,GAAG,UAAU,CAAC,MAAM,CAAC,CAAC;IACjC,MAAM,SAAS,GAAG,kBAAkB,CAAC,MAAM,EAAE,aAAa,CAAC,CAAC;IAE5D,MAAM,YAAY,GAAG,YAAY,CAAC,OAAO,EAAE;QACzC,GAAG,OAAO;QACV,KAAK;QACL,MAAM,EAAE,CAAC;KACV,CAAC,CAAC;IAEH,MAAM,QAAQ,GAAG;QACf,IAAI,EAAE,EAAE,GAAG,YAAY,EAAE,KAAK,EAAE,IAAI,EAAE;QACtC,IAAI,EAAE;YACJ,OAAO,EAAE,MAAM;YACf,eAAe,EAAE,SAAS;YAC1B,aAAa,EAAE,SAAS;YACxB,aAAa,EAAE,UAAU;YACzB,UAAU,EAAE,IAAI;SACjB;QACD,KAAK,EAAE,EAAE,MAAM,EAAE,KAAK,EAAE;KACzB,CAAC;IACF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,UAAU,CAAC,OAAiB;IACnC,OAAO,OAAO,CAAC,CAAC,CAAC,KAAK,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,EAAE,CAAC;AACnE,CAAC;AAID,SAAS,aAAa,CAAC,UAAe,EAAE,OAA6B;IACnE,MAAM,EAAE,SAAS,GAAG,GAAG,EAAE,UAAU,EAAE,GAAG,OAAO,CAAC;IAChD,MAAM,EAAE,OAAO,EAAE,OAAO,EAAE,GAAG,UAAU,CAAC;IACxC,MAAM,aAAa,GAAG,kBAAkB,CAAC,OAAO,EAAE,SAAS,CAAW,CAAC;IACvE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,WAAW,CAAC,OAAO,EAAE;QACpC,GAAG,OAAO;QACV,SAAS,EAAE,aAAa;KACzB,CAAC,CAAC;IACH,MAAM,QAAQ,GAAG;QACf,oDAAoD;QACpD,IAAI,EAAE,EAAE,CAAC,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE;QACvD,IAAI,EAAE;YACJ,OAAO,EAAE,UAAU,CAAC,OAAO;YAC3B,SAAS,EAAE,CAAC;YACZ,eAAe,EAAE,aAAa;YAC9B,aAAa,EAAE,aAAa;YAC5B,aAAa,EAAE,YAAY;YAC3B,UAAU;YACV,IAAI,EAAE,IAAI;SACX;QACD,MAAM,EAAE,EAAE,MAAM,EAAE,UAAU,CAAC,MAAM,EAAE;KACtC,CAAC;IAEF,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED,SAAS,kBAAkB,CACzB,OAA0B,EAC1B,SAAiB;IAEjB,IAAI,OAAO,OAAO,KAAK,QAAQ,EAAE;QAC/B,OAAO,YAAY,CAAC,OAAO,EAAE,EAAE,OAAO,EAAE,IAAI,EAAE,SAAS,EAAE,CAAC,CAAC;KAC5D;SAAM,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,OAAO,CAAC,CAAC,CAAC,EAAE;QACpC,OAAO,GAAG,SAAS,IAAI,SAAS,EAAE,CAAC;KACpC;SAAM;QACL,OAAO,GAAG,SAAS,IAAI,YAAY,CAAC,OAAO,CAAC,CAAC,CAAC,EAAE;YAC9C,OAAO,EAAE,OAAO,CAAC,CAAC,CAAC;YACnB,SAAS;SACV,CAAC,EAAE,CAAC;KACN;AACH,CAAC"}
@@ -1 +1 @@
1
- {"version":3,"file":"predictCOSY.js","sourceRoot":"","sources":["../../src/prediction/predictCOSY.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AAEtE,OAAO,EAAE,SAAS,EAAa,MAAM,mBAAmB,CAAC;AA4CzD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,WAAW,EACX,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,EAChC,cAAc,EACd,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,eAAe,GAAG,IAAI,GACvB,GAAG,OAAO,CAAC;IAEZ,OAAO,SAAS,CAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,YAAY;QACZ,WAAW;QACX,eAAe;QACf,cAAc;KACf,CAAC,CAAC;AACL,CAAC"}
1
+ {"version":3,"file":"predictCOSY.js","sourceRoot":"","sources":["../../src/prediction/predictCOSY.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,SAAS,EAAa,MAAM,mBAAmB,CAAC;AA4CzD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,WAAW,CAC/B,QAAkB,EAClB,UAA8B,EAAE;IAEhC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,SAAS,GAAG,CAAC,EACb,WAAW,EACX,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,EAChC,cAAc,EACd,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,eAAe,GAAG,IAAI,GACvB,GAAG,OAAO,CAAC;IAEZ,OAAO,SAAS,CAAC,QAAQ,EAAE;QACzB,IAAI,EAAE,GAAG;QACT,EAAE,EAAE,GAAG;QACP,SAAS;QACT,SAAS;QACT,SAAS;QACT,YAAY;QACZ,WAAW;QACX,eAAe;QACf,cAAc;KACf,CAAC,CAAC;AACL,CAAC"}
@@ -1 +1 @@
1
- {"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,aAAa,EAAE,MAAM,iBAAiB,CAAC;AAEhD,OAAO,EAAE,aAAa,EAAE,MAAM,iBAAiB,CAAC;AAGhD,OAAO,EAAE,SAAS,EAAE,MAAM,mBAAmB,CAAC;AA+C9C,MAAM,CAAC,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,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,EAClD,cAAc,EACd,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,OAAO,SAAS,CAAC,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"}
1
+ {"version":3,"file":"predictHMBC.js","sourceRoot":"","sources":["../../src/prediction/predictHMBC.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,aAAa,EAAE,MAAM,iBAAiB,CAAC;AAEhD,OAAO,EAAE,aAAa,EAAE,MAAM,iBAAiB,CAAC;AAEhD,OAAO,EAAE,SAAS,EAAE,MAAM,mBAAmB,CAAC;AA+C9C,MAAM,CAAC,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,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,EAClD,cAAc,EACd,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,GACnC,GAAG,OAAO,CAAC;IAEZ,OAAO,SAAS,CAAC,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"}
@@ -1 +1 @@
1
- {"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AAEtE,OAAO,EAAE,SAAS,EAAa,MAAM,mBAAmB,CAAC;AAwCzD;;;GAGG;AAEH,MAAM,CAAC,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,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GACf,GAAG,OAAO,CAAC;IAEZ,OAAO,SAAS,CAAC,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"}
1
+ {"version":3,"file":"predictHSQC.js","sourceRoot":"","sources":["../../src/prediction/predictHSQC.ts"],"names":[],"mappings":"AAGA,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,aAAa,EAAwB,MAAM,iBAAiB,CAAC;AACtE,OAAO,EAAE,SAAS,EAAa,MAAM,mBAAmB,CAAC;AAwCzD;;;GAGG;AAEH,MAAM,CAAC,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,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,EAClD,WAAW,EACX,YAAY,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,GAAG,EAAE,EAClC,cAAc,GACf,GAAG,OAAO,CAAC;IAEZ,OAAO,SAAS,CAAC,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"}
@@ -2,9 +2,9 @@ import { v4 as generateID } from '@lukeed/uuid';
2
2
  import { agnes } from 'ml-hclust';
3
3
  import { Matrix } from 'ml-matrix';
4
4
  import { getGroupedDiastereotopicAtomIDs, getPathsInfo, } from 'openchemlib-utils';
5
+ import { setIDs } from '../../peaks/util/setIDs';
5
6
  import { getNuclei } from './getNuclei';
6
7
  import { getPredictions } from './getPredictions';
7
- import { setIDs } from '../../peaks/util/setIDs';
8
8
  function checkFromTo(options) {
9
9
  if (!options.from || !options.to) {
10
10
  throw new Error('options from and to are mandatory');
@@ -1 +1 @@
1
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@@ -0,0 +1,2 @@
1
+ export {};
2
+ //# sourceMappingURL=Jcoupling.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"Jcoupling.js","sourceRoot":"","sources":["../../src/signals/Jcoupling.ts"],"names":[],"mappings":""}
@@ -1,9 +1,15 @@
1
1
  import { couplingPatterns } from '../constants/couplingPatterns';
2
2
  export function addDummySignals(signals) {
3
3
  let newSignals = JSON.parse(JSON.stringify(signals));
4
+ let nextAtomToAssign = signals.reduce((nextAtomToAssign, signal) => {
5
+ const { atoms = [] } = signal;
6
+ return Math.max(...atoms) > nextAtomToAssign
7
+ ? Math.max(...atoms)
8
+ : nextAtomToAssign;
9
+ }, 0) + 1;
4
10
  signals.forEach((signal, s) => {
5
- const { js: jCouplings = [], atoms: signalAssignment = [s] } = signal;
6
- let { newCouplings, tempSignals } = checkCouplings(jCouplings, newSignals, signalAssignment);
11
+ const { js: jCouplings = [], atoms: signalAssignment = [nextAtomToAssign++], } = signal;
12
+ let { newCouplings, tempSignals } = checkCouplings(jCouplings, newSignals, signalAssignment, nextAtomToAssign + signals.length);
7
13
  if (tempSignals.length > 0)
8
14
  newSignals.push(...tempSignals);
9
15
  newSignals[s].js = newCouplings;
@@ -11,8 +17,7 @@ export function addDummySignals(signals) {
11
17
  });
12
18
  return newSignals.sort((a, b) => a.delta - b.delta);
13
19
  }
14
- function checkCouplings(jCouplings, signals, signalAssignment) {
15
- let newSignalAssignment = signals.length - 1;
20
+ function checkCouplings(jCouplings, signals, signalAssignment, nextAtomToAssign) {
16
21
  let tempSignals = [];
17
22
  const newCouplings = jCouplings.reduce((newCouplings, jCoupling) => {
18
23
  const { atoms = [], multiplicity, coupling } = jCoupling;
@@ -21,12 +26,12 @@ function checkCouplings(jCouplings, signals, signalAssignment) {
21
26
  let tempCouplings = [];
22
27
  const nbLinks = couplingPatterns.indexOf(multiplicity);
23
28
  for (let i = 0; i < nbLinks; i++) {
24
- newSignalAssignment++;
29
+ nextAtomToAssign++;
25
30
  tempCouplings.push({
26
31
  coupling,
27
- atoms: [newSignalAssignment],
32
+ atoms: [nextAtomToAssign],
28
33
  });
29
- tempSignals.push(formatSignal(coupling, [newSignalAssignment], signalAssignment));
34
+ tempSignals.push(formatSignal(coupling, [nextAtomToAssign], signalAssignment));
30
35
  }
31
36
  }
32
37
  else {
@@ -1 +1 @@
1
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@@ -0,0 +1,33 @@
1
+ export const defaultParameters = {
2
+ delta: {
3
+ init: (data) => data.signal.delta,
4
+ min: (data) => data.signal.delta - data.shape.fwhm * 2,
5
+ max: (data) => data.signal.delta + data.shape.fwhm * 2,
6
+ gradientDifference: () => 2e-3,
7
+ },
8
+ intensity: {
9
+ init: (data) => data.signal.intensity || 1,
10
+ min: () => 0,
11
+ max: () => 1.5,
12
+ gradientDifference: () => 1e-3,
13
+ },
14
+ fwhm: {
15
+ init: (data) => data.shape.fwhm,
16
+ min: (data) => data.shape.fwhm * 0.25,
17
+ max: (data) => data.shape.fwhm * 4,
18
+ gradientDifference: (data) => data.shape.fwhm * 2e-3,
19
+ },
20
+ mu: {
21
+ init: (data) => data.shape.mu || 0.5,
22
+ min: () => 0,
23
+ max: () => 1,
24
+ gradientDifference: () => 0.01,
25
+ },
26
+ coupling: {
27
+ init: (data) => data.jCoupling.coupling,
28
+ min: (data) => data.jCoupling.coupling * 0.8,
29
+ max: (data) => data.jCoupling.coupling * 1.2,
30
+ gradientDifference: () => 0.01,
31
+ },
32
+ };
33
+ //# sourceMappingURL=defaultParameters.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"defaultParameters.js","sourceRoot":"","sources":["../../../src/signals/optimization/defaultParameters.ts"],"names":[],"mappings":"AAOA,MAAM,CAAC,MAAM,iBAAiB,GAG1B;IACF,KAAK,EAAE;QACL,IAAI,EAAE,CAAC,IAAwB,EAAE,EAAE,CAAC,IAAI,CAAC,MAAM,CAAC,KAAK;QACrD,GAAG,EAAE,CAAC,IAAgD,EAAE,EAAE,CACxD,IAAI,CAAC,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,GAAG,CAAC;QACzC,GAAG,EAAE,CAAC,IAAgD,EAAE,EAAE,CACxD,IAAI,CAAC,MAAM,CAAC,KAAK,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,GAAG,CAAC;QACzC,kBAAkB,EAAE,GAAG,EAAE,CAAC,IAAI;KAC/B;IACD,SAAS,EAAE;QACT,IAAI,EAAE,CAAC,IAAwB,EAAE,EAAE,CAAC,IAAI,CAAC,MAAM,CAAC,SAAS,IAAI,CAAC;QAC9D,GAAG,EAAE,GAAG,EAAE,CAAC,CAAC;QACZ,GAAG,EAAE,GAAG,EAAE,CAAC,GAAG;QACd,kBAAkB,EAAE,GAAG,EAAE,CAAC,IAAI;KAC/B;IACD,IAAI,EAAE;QACJ,IAAI,EAAE,CAAC,IAAgC,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI;QAC3D,GAAG,EAAE,CAAC,IAAgC,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI,GAAG,IAAI;QACjE,GAAG,EAAE,CAAC,IAAgC,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI,GAAG,CAAC;QAC9D,kBAAkB,EAAE,CAAC,IAAgC,EAAE,EAAE,CACvD,IAAI,CAAC,KAAK,CAAC,IAAI,GAAG,IAAI;KACzB;IACD,EAAE,EAAE;QACF,IAAI,EAAE,CAAC,IAAmC,EAAE,EAAE,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,IAAI,GAAG;QACnE,GAAG,EAAE,GAAG,EAAE,CAAC,CAAC;QACZ,GAAG,EAAE,GAAG,EAAE,CAAC,CAAC;QACZ,kBAAkB,EAAE,GAAG,EAAE,CAAC,IAAI;KAC/B;IACD,QAAQ,EAAE;QACR,IAAI,EAAE,CAAC,IAA8B,EAAE,EAAE,CAAC,IAAI,CAAC,SAAS,CAAC,QAAQ;QACjE,GAAG,EAAE,CAAC,IAA8B,EAAE,EAAE,CAAC,IAAI,CAAC,SAAS,CAAC,QAAQ,GAAG,GAAG;QACtE,GAAG,EAAE,CAAC,IAA8B,EAAE,EAAE,CAAC,IAAI,CAAC,SAAS,CAAC,QAAQ,GAAG,GAAG;QACtE,kBAAkB,EAAE,GAAG,EAAE,CAAC,IAAI;KAC/B;CACF,CAAC"}
@@ -0,0 +1,25 @@
1
+ import direct from 'ml-direct';
2
+ export function directOptimization(data, sumOfShapes, options) {
3
+ const { minValues, maxValues, directOptions = {} } = options;
4
+ const objectiveFunction = getObjectiveFunction(data, sumOfShapes);
5
+ const result = direct(objectiveFunction, minValues, maxValues, directOptions);
6
+ const { optima } = result;
7
+ return {
8
+ error: result.minFunctionValue,
9
+ iterations: result.iterations,
10
+ parameterValues: optima[0],
11
+ };
12
+ }
13
+ function getObjectiveFunction(data, sumOfShapes) {
14
+ const { x, y } = data;
15
+ const nbPoints = x.length;
16
+ return (parameters) => {
17
+ const fct = sumOfShapes(parameters);
18
+ let error = 0;
19
+ for (let i = 0; i < nbPoints; i++) {
20
+ error += Math.pow(y[i] - fct(x[i]), 2);
21
+ }
22
+ return error;
23
+ };
24
+ }
25
+ //# sourceMappingURL=directOptimization.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"directOptimization.js","sourceRoot":"","sources":["../../../src/signals/optimization/directOptimization.ts"],"names":[],"mappings":"AACA,OAAO,MAAM,MAAM,WAAW,CAAC;AAkB/B,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,WAAwB,EACxB,OAAkC;IAElC,MAAM,EAAE,SAAS,EAAE,SAAS,EAAE,aAAa,GAAG,EAAE,EAAE,GAAG,OAAO,CAAC;IAC7D,MAAM,iBAAiB,GAAG,oBAAoB,CAAC,IAAI,EAAE,WAAW,CAAC,CAAC;IAClE,MAAM,MAAM,GAAG,MAAM,CAAC,iBAAiB,EAAE,SAAS,EAAE,SAAS,EAAE,aAAa,CAAC,CAAC;IAE9E,MAAM,EAAE,MAAM,EAAE,GAAG,MAAM,CAAC;IAE1B,OAAO;QACL,KAAK,EAAE,MAAM,CAAC,gBAAgB;QAC9B,UAAU,EAAE,MAAM,CAAC,UAAU;QAC7B,eAAe,EAAE,MAAM,CAAC,CAAC,CAAC;KAC3B,CAAC;AACJ,CAAC;AAED,SAAS,oBAAoB,CAAC,IAAY,EAAE,WAAwB;IAClE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IACtB,MAAM,QAAQ,GAAG,CAAC,CAAC,MAAM,CAAC;IAC1B,OAAO,CAAC,UAAoB,EAAE,EAAE;QAC9B,MAAM,GAAG,GAAG,WAAW,CAAC,UAAU,CAAC,CAAC;QACpC,IAAI,KAAK,GAAG,CAAC,CAAC;QACd,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,QAAQ,EAAE,CAAC,EAAE,EAAE;YACjC,KAAK,IAAI,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;SACxC;QACD,OAAO,KAAK,CAAC;IACf,CAAC,CAAC;AACJ,CAAC"}
@@ -0,0 +1,146 @@
1
+ import { getShape1D } from 'ml-peak-shape-generator';
2
+ import { xyFindClosestPoint } from 'ml-spectra-processing';
3
+ import { defaultParameters } from './defaultParameters';
4
+ import { signalsToPointXY } from './signalsToPointXY';
5
+ const properties = ['init', 'min', 'max', 'gradientDifference'];
6
+ export function getInternalSignals(data, signals, minMaxY, options) {
7
+ var _a, _b;
8
+ let index = 0;
9
+ let internalSignals = [];
10
+ const { shape: shapeAsOption = { kind: 'gaussian' }, baseline: shiftValue = minMaxY.min, lineWidth = 1, frequency, } = options;
11
+ const normalizedSignals = normalizeSignals({
12
+ signals,
13
+ data,
14
+ shiftValue,
15
+ frequency,
16
+ range: minMaxY.range,
17
+ });
18
+ for (const signal of normalizedSignals) {
19
+ const { shape = { ...shapeAsOption } } = signal;
20
+ if (!shape.fwhm) {
21
+ shape.fwhm = lineWidth;
22
+ }
23
+ shape.fwhm /= frequency;
24
+ const shapeFct = getShape1D(shape);
25
+ const parameters = [
26
+ 'delta',
27
+ 'intensity',
28
+ ...shapeFct.getParameters(),
29
+ ];
30
+ const propertiesValues = {
31
+ min: [],
32
+ max: [],
33
+ init: [],
34
+ gradientDifference: [],
35
+ };
36
+ for (const parameter of parameters) {
37
+ for (const property of properties) {
38
+ propertiesValues[property].push(getPropertyValue({
39
+ signal,
40
+ frequency,
41
+ parameter,
42
+ property,
43
+ minMaxY,
44
+ shapeFct,
45
+ }));
46
+ }
47
+ }
48
+ for (const jCoupling of signal.js || []) {
49
+ for (const property of properties) {
50
+ const parameter = 'coupling';
51
+ let generalParameterValue = (_b = (_a = options === null || options === void 0 ? void 0 : options.parameters) === null || _a === void 0 ? void 0 : _a[parameter]) === null || _b === void 0 ? void 0 : _b[property];
52
+ if (generalParameterValue) {
53
+ if (typeof generalParameterValue === 'number') {
54
+ propertiesValues[property].push(getNormalizedValue(generalParameterValue, parameter, property, minMaxY, frequency, options.baseline));
55
+ }
56
+ else {
57
+ let value = generalParameterValue({ jCoupling });
58
+ propertiesValues[property].push(getNormalizedValue(value, parameter, property, minMaxY, frequency, options.baseline));
59
+ }
60
+ }
61
+ if (!defaultParameters[parameter]) {
62
+ throw new Error(`No default parameter for ${parameter}`);
63
+ }
64
+ const defaultParameterValues = defaultParameters[parameter][property];
65
+ propertiesValues[property].push(defaultParameterValues({ jCoupling }));
66
+ }
67
+ }
68
+ const fromIndex = index;
69
+ const toIndex = fromIndex + parameters.length - 1;
70
+ const fromIndexCoupling = toIndex + 1;
71
+ const toIndexCoupling = fromIndexCoupling + signal.js.length - 1;
72
+ index += toIndexCoupling - fromIndex + 1;
73
+ internalSignals.push({
74
+ shape: shape,
75
+ shapeFct,
76
+ signal,
77
+ parameters,
78
+ propertiesValues,
79
+ fromIndex,
80
+ toIndex,
81
+ fromIndexCoupling,
82
+ toIndexCoupling,
83
+ });
84
+ }
85
+ return internalSignals;
86
+ }
87
+ function normalizeSignals(options) {
88
+ const { signals, data, frequency, shiftValue, range } = options;
89
+ const getMaxIntensity = (signal) => {
90
+ const peaks = signalsToPointXY([signal], { frequency, maxClusterSize: 1 });
91
+ const biggestPeak = peaks.reduce((biggest, peak) => (peak.y > biggest.y ? peak : biggest), peaks[0]);
92
+ const { y: maxIntensity } = xyFindClosestPoint(data, biggestPeak.x);
93
+ return maxIntensity;
94
+ };
95
+ return signals.map((signal) => {
96
+ const { intensity = getMaxIntensity(signal) } = signal;
97
+ return {
98
+ ...signal,
99
+ js: signal.js || [],
100
+ intensity: (intensity - shiftValue) / range,
101
+ };
102
+ });
103
+ }
104
+ function getPropertyValue(options) {
105
+ var _a, _b, _c, _d;
106
+ const { signal, frequency, parameter, property, minMaxY, shapeFct } = options;
107
+ // check if the property is specified in the signal
108
+ let propertyValue = (_b = (_a = signal === null || signal === void 0 ? void 0 : signal.parameters) === null || _a === void 0 ? void 0 : _a[parameter]) === null || _b === void 0 ? void 0 : _b[property];
109
+ if (propertyValue) {
110
+ return getNormalizedValue(propertyValue, parameter, property, minMaxY, frequency, options.baseline);
111
+ }
112
+ // check if there are some global option, it could be a number or a callback
113
+ let generalParameterValue = (_d = (_c = options === null || options === void 0 ? void 0 : options.parameters) === null || _c === void 0 ? void 0 : _c[parameter]) === null || _d === void 0 ? void 0 : _d[property];
114
+ if (generalParameterValue) {
115
+ if (typeof generalParameterValue === 'number') {
116
+ return getNormalizedValue(generalParameterValue, parameter, property, minMaxY, frequency, options.baseline);
117
+ }
118
+ else {
119
+ let value = generalParameterValue(signal);
120
+ return getNormalizedValue(value, parameter, property, minMaxY, frequency, options.baseline);
121
+ }
122
+ }
123
+ // we just need to take the default parameters
124
+ if (!defaultParameters[parameter]) {
125
+ throw new Error(`No default parameter for ${parameter}`);
126
+ }
127
+ const defaultParameterValues = defaultParameters[parameter][property];
128
+ return defaultParameterValues({ signal, shape: shapeFct });
129
+ }
130
+ function getNormalizedValue(value, parameter, property, minMaxY, frequency, baseline) {
131
+ if (parameter === 'intensity') {
132
+ if (property === 'gradientDifference') {
133
+ return value;
134
+ }
135
+ else {
136
+ return baseline !== undefined
137
+ ? (value - baseline) / minMaxY.range
138
+ : (value - minMaxY.min) / minMaxY.range;
139
+ }
140
+ }
141
+ else if (parameter === 'fwhm') {
142
+ return value / frequency;
143
+ }
144
+ return value;
145
+ }
146
+ //# sourceMappingURL=getInternalSignals.js.map
@@ -0,0 +1 @@
1
+ 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@@ -0,0 +1,42 @@
1
+ import { signalsToPointXY } from './signalsToPointXY';
2
+ const defaultSimulationOptions = {
3
+ maxClusterSize: 1,
4
+ };
5
+ export function getSumOfShapes(internalSignals, options) {
6
+ const simulationOptions = { ...defaultSimulationOptions, ...options };
7
+ return function sumOfShapes(parameters) {
8
+ const peaks = [];
9
+ for (const internalSignal of internalSignals) {
10
+ const delta = parameters[internalSignal.fromIndex];
11
+ const intensity = parameters[internalSignal.fromIndex + 1];
12
+ for (let i = 2; i < internalSignal.parameters.length; i++) {
13
+ //@ts-expect-error Not simply to solve the issue
14
+ internalSignal.shapeFct[internalSignal.parameters[i]] =
15
+ parameters[internalSignal.fromIndex + i];
16
+ }
17
+ const couplings = internalSignal.signal.js;
18
+ for (let i = 0; i < couplings.length; i++) {
19
+ couplings[i].coupling =
20
+ parameters[internalSignal.fromIndexCoupling + i];
21
+ }
22
+ const currentPeaks = signalsToPointXY([
23
+ {
24
+ delta,
25
+ js: couplings,
26
+ },
27
+ ], simulationOptions);
28
+ peaks.push(...currentPeaks.map((peak) => {
29
+ return { intensity, shape: internalSignal.shapeFct, ...peak };
30
+ }));
31
+ }
32
+ return (currentX) => {
33
+ let totalY = 0;
34
+ for (let peak of peaks) {
35
+ const { x, y, intensity, shape } = peak;
36
+ totalY += y * intensity * shape.fct(currentX - x);
37
+ }
38
+ return totalY;
39
+ };
40
+ };
41
+ }
42
+ //# sourceMappingURL=getSumOfShapes.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"getSumOfShapes.js","sourceRoot":"","sources":["../../../src/signals/optimization/getSumOfShapes.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,gBAAgB,EAA2B,MAAM,oBAAoB,CAAC;AAI/E,MAAM,wBAAwB,GAAqC;IACjE,cAAc,EAAE,CAAC;CAClB,CAAC;AACF,MAAM,UAAU,cAAc,CAC5B,eAAiC,EACjC,OAAgC;IAEhC,MAAM,iBAAiB,GAAG,EAAE,GAAG,wBAAwB,EAAE,GAAG,OAAO,EAAE,CAAC;IACtE,OAAO,SAAS,WAAW,CAAC,UAAoB;QAC9C,MAAM,KAAK,GAAQ,EAAE,CAAC;QACtB,KAAK,MAAM,cAAc,IAAI,eAAe,EAAE;YAC5C,MAAM,KAAK,GAAG,UAAU,CAAC,cAAc,CAAC,SAAS,CAAC,CAAC;YACnD,MAAM,SAAS,GAAG,UAAU,CAAC,cAAc,CAAC,SAAS,GAAG,CAAC,CAAC,CAAC;YAC3D,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,cAAc,CAAC,UAAU,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBACzD,gDAAgD;gBAChD,cAAc,CAAC,QAAQ,CAAC,cAAc,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC;oBACnD,UAAU,CAAC,cAAc,CAAC,SAAS,GAAG,CAAC,CAAC,CAAC;aAC5C;YACD,MAAM,SAAS,GAAG,cAAc,CAAC,MAAM,CAAC,EAAE,CAAC;YAC3C,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;gBACzC,SAAS,CAAC,CAAC,CAAC,CAAC,QAAQ;oBACnB,UAAU,CAAC,cAAc,CAAC,iBAAiB,GAAG,CAAC,CAAC,CAAC;aACpD;YACD,MAAM,YAAY,GAAG,gBAAgB,CACnC;gBACE;oBACE,KAAK;oBACL,EAAE,EAAE,SAAS;iBACd;aACF,EACD,iBAAiB,CAClB,CAAC;YAEF,KAAK,CAAC,IAAI,CACR,GAAG,YAAY,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;gBAC3B,OAAO,EAAE,SAAS,EAAE,KAAK,EAAE,cAAc,CAAC,QAAQ,EAAE,GAAG,IAAI,EAAE,CAAC;YAChE,CAAC,CAAC,CACH,CAAC;SACH;QACD,OAAO,CAAC,QAAgB,EAAE,EAAE;YAC1B,IAAI,MAAM,GAAG,CAAC,CAAC;YACf,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;gBACtB,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,SAAS,EAAE,KAAK,EAAE,GAAG,IAAI,CAAC;gBACxC,MAAM,IAAI,CAAC,GAAG,SAAS,GAAG,KAAK,CAAC,GAAG,CAAC,QAAQ,GAAG,CAAC,CAAC,CAAC;aACnD;YACD,OAAO,MAAM,CAAC;QAChB,CAAC,CAAC;IACJ,CAAC,CAAC;AACJ,CAAC"}
@@ -0,0 +1,20 @@
1
+ import { addDummySignals } from '../addDummySignals';
2
+ import { signalsToSpinSystem } from '../simulation/signalsToSpinSystem';
3
+ import { simulateXYPeaks } from '../simulation/simulateXYPeaks';
4
+ import { splitSpinSystem } from '../simulation/splitSpinSystem';
5
+ export function signalsToPointXY(signals, options) {
6
+ const { frequency, maxClusterSize = 1 } = options;
7
+ const completeSignalSet = addDummySignals(signals);
8
+ const spinSystem = signalsToSpinSystem(completeSignalSet);
9
+ spinSystem.clusters = splitSpinSystem(spinSystem, {
10
+ frequency,
11
+ maxClusterSize,
12
+ });
13
+ const pointsXY = simulateXYPeaks(spinSystem, options).filter((point) => point.x < 1000);
14
+ const maxIntensity = pointsXY.reduce((max, peak) => (peak.y > max ? peak.y : max), Number.MIN_SAFE_INTEGER);
15
+ for (const point of pointsXY) {
16
+ point.y /= maxIntensity;
17
+ }
18
+ return pointsXY;
19
+ }
20
+ //# sourceMappingURL=signalsToPointXY.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"signalsToPointXY.js","sourceRoot":"","sources":["../../../src/signals/optimization/signalsToPointXY.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,eAAe,EAAE,MAAM,oBAAoB,CAAC;AACrD,OAAO,EAAE,mBAAmB,EAAE,MAAM,mCAAmC,CAAC;AACxE,OAAO,EAAE,eAAe,EAAE,MAAM,+BAA+B,CAAC;AAChE,OAAO,EAAE,eAAe,EAAE,MAAM,+BAA+B,CAAC;AAOhE,MAAM,UAAU,gBAAgB,CAC9B,OAAsB,EACtB,OAAgC;IAEhC,MAAM,EAAE,SAAS,EAAE,cAAc,GAAG,CAAC,EAAE,GAAG,OAAO,CAAC;IAClD,MAAM,iBAAiB,GAAG,eAAe,CAAC,OAAO,CAAC,CAAC;IAEnD,MAAM,UAAU,GAAG,mBAAmB,CAAC,iBAAiB,CAAC,CAAC;IAC1D,UAAU,CAAC,QAAQ,GAAG,eAAe,CAAC,UAAU,EAAE;QAChD,SAAS;QACT,cAAc;KACf,CAAC,CAAC;IACH,MAAM,QAAQ,GAAG,eAAe,CAAC,UAAU,EAAE,OAAO,CAAC,CAAC,MAAM,CAC1D,CAAC,KAAK,EAAE,EAAE,CAAC,KAAK,CAAC,CAAC,GAAG,IAAI,CAC1B,CAAC;IAEF,MAAM,YAAY,GAAG,QAAQ,CAAC,MAAM,CAClC,CAAC,GAAG,EAAE,IAAI,EAAE,EAAE,CAAC,CAAC,IAAI,CAAC,CAAC,GAAG,GAAG,CAAC,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,EAC5C,MAAM,CAAC,gBAAgB,CACxB,CAAC;IAEF,KAAK,MAAM,KAAK,IAAI,QAAQ,EAAE;QAC5B,KAAK,CAAC,CAAC,IAAI,YAAY,CAAC;KACzB;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC"}