nmr-processing 8.1.0 → 8.3.1

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Files changed (162) hide show
  1. package/README.md +23 -3
  2. package/lib/apodization/apodization.d.ts +22 -0
  3. package/lib/apodization/apodization.js +18 -0
  4. package/lib/apodization/apodization.js.map +1 -0
  5. package/lib/apodization/applyWindow.d.ts +28 -0
  6. package/lib/apodization/applyWindow.js +20 -0
  7. package/lib/apodization/applyWindow.js.map +1 -0
  8. package/lib/apodization/compose.d.ts +23 -0
  9. package/lib/apodization/compose.js +25 -0
  10. package/lib/apodization/compose.js.map +1 -0
  11. package/lib/apodization/getFunction.d.ts +2 -0
  12. package/lib/apodization/getFunction.js +18 -0
  13. package/lib/apodization/getFunction.js.map +1 -0
  14. package/lib/apodization/shapes/WindowFunctions.d.ts +12 -0
  15. package/lib/apodization/shapes/WindowFunctions.js +3 -0
  16. package/lib/apodization/shapes/WindowFunctions.js.map +1 -0
  17. package/lib/apodization/shapes/exponential.d.ts +11 -0
  18. package/lib/apodization/shapes/exponential.js +10 -0
  19. package/lib/apodization/shapes/exponential.js.map +1 -0
  20. package/lib/apodization/shapes/lorentzToGauss.d.ts +26 -0
  21. package/lib/apodization/shapes/lorentzToGauss.js +15 -0
  22. package/lib/apodization/shapes/lorentzToGauss.js.map +1 -0
  23. package/lib/apodization/utils/getData.d.ts +4 -0
  24. package/lib/apodization/utils/getData.js +21 -0
  25. package/lib/apodization/utils/getData.js.map +1 -0
  26. package/lib/assignment/utils/buildAssignments.d.ts +2 -2
  27. package/lib/assignment/utils/exploreTreeRec.js +1 -1
  28. package/lib/assignment/utils/exploreTreeRec.js.map +1 -1
  29. package/lib/assignment/utils/getAssignment/checkIDs.d.ts +1 -1
  30. package/lib/assignment/utils/getAssignment/checkIDs.js.map +1 -1
  31. package/lib/databases/DatabaseNMREntry.d.ts +2 -0
  32. package/lib/index.d.ts +3 -0
  33. package/lib/index.js +3 -0
  34. package/lib/index.js.map +1 -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 +4 -1
  39. package/lib/peaks/solventSuppression.js +43 -32
  40. package/lib/peaks/solventSuppression.js.map +1 -1
  41. package/lib/peaks/util/jAnalyzer.js +26 -31
  42. package/lib/peaks/util/jAnalyzer.js.map +1 -1
  43. package/lib/peaks/util/peakOptimizer.js +12 -16
  44. package/lib/peaks/util/peakOptimizer.js.map +1 -1
  45. package/lib/prediction/predictAllSpectra.js +7 -9
  46. package/lib/prediction/predictAllSpectra.js.map +1 -1
  47. package/lib/prediction/predictCarbon.js +1 -1
  48. package/lib/prediction/predictCarbon.js.map +1 -1
  49. package/lib/prediction/utils/queryByHOSE.js +1 -1
  50. package/lib/prediction/utils/queryByHOSE.js.map +1 -1
  51. package/lib/ranges/markSolventSignal.d.ts +3 -0
  52. package/lib/ranges/markSolventSignal.js +107 -0
  53. package/lib/ranges/markSolventSignal.js.map +1 -0
  54. package/lib/ranges/rangesToACS.js +8 -4
  55. package/lib/ranges/rangesToACS.js.map +1 -1
  56. package/lib/signals/signalsJoin.js +4 -3
  57. package/lib/signals/signalsJoin.js.map +1 -1
  58. package/lib/signals/simulation/getPauliMatrix.js.map +1 -1
  59. package/lib/signals/simulation/splitSpinSystem.js +11 -13
  60. package/lib/signals/simulation/splitSpinSystem.js.map +1 -1
  61. package/lib/utilities/rangeFromSignal.d.ts +9 -5
  62. package/lib/utilities/rangeFromSignal.js +7 -7
  63. package/lib/utilities/rangeFromSignal.js.map +1 -1
  64. package/lib/utilities/resurrectRange.js +4 -7
  65. package/lib/utilities/resurrectRange.js.map +1 -1
  66. package/lib/xyz/util/formatZone.d.ts +3 -0
  67. package/lib/xyz/util/formatZone.js +38 -0
  68. package/lib/xyz/util/formatZone.js.map +1 -0
  69. package/lib/xyz/xyzAutoZonesPicking.d.ts +1 -2
  70. package/lib/xyz/xyzAutoZonesPicking.js +2 -34
  71. package/lib/xyz/xyzAutoZonesPicking.js.map +1 -1
  72. package/lib/xyz/xyzJResAnalyzer.d.ts +6 -1
  73. package/lib/xyz/xyzJResAnalyzer.js +9 -8
  74. package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
  75. package/lib-esm/apodization/apodization.js +14 -0
  76. package/lib-esm/apodization/apodization.js.map +1 -0
  77. package/lib-esm/apodization/applyWindow.js +16 -0
  78. package/lib-esm/apodization/applyWindow.js.map +1 -0
  79. package/lib-esm/apodization/compose.js +21 -0
  80. package/lib-esm/apodization/compose.js.map +1 -0
  81. package/lib-esm/apodization/getFunction.js +14 -0
  82. package/lib-esm/apodization/getFunction.js.map +1 -0
  83. package/lib-esm/apodization/shapes/WindowFunctions.js +2 -0
  84. package/lib-esm/apodization/shapes/WindowFunctions.js.map +1 -0
  85. package/lib-esm/apodization/shapes/exponential.js +6 -0
  86. package/lib-esm/apodization/shapes/exponential.js.map +1 -0
  87. package/lib-esm/apodization/shapes/lorentzToGauss.js +11 -0
  88. package/lib-esm/apodization/shapes/lorentzToGauss.js.map +1 -0
  89. package/lib-esm/apodization/utils/getData.js +17 -0
  90. package/lib-esm/apodization/utils/getData.js.map +1 -0
  91. package/lib-esm/assignment/utils/buildAssignments.js +3 -3
  92. package/lib-esm/assignment/utils/exploreTreeRec.js +1 -1
  93. package/lib-esm/assignment/utils/exploreTreeRec.js.map +1 -1
  94. package/lib-esm/assignment/utils/getAssignment/buildAssignments.js +3 -3
  95. package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map +1 -1
  96. package/lib-esm/index.js +3 -0
  97. package/lib-esm/index.js.map +1 -1
  98. package/lib-esm/peaks/peaksToRanges.js +2 -2
  99. package/lib-esm/peaks/peaksToRanges.js.map +1 -1
  100. package/lib-esm/peaks/solventSuppression.js +41 -27
  101. package/lib-esm/peaks/solventSuppression.js.map +1 -1
  102. package/lib-esm/peaks/util/jAnalyzer.js +26 -31
  103. package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
  104. package/lib-esm/peaks/util/peakOptimizer.js +12 -16
  105. package/lib-esm/peaks/util/peakOptimizer.js.map +1 -1
  106. package/lib-esm/prediction/predictAllSpectra.js +7 -9
  107. package/lib-esm/prediction/predictAllSpectra.js.map +1 -1
  108. package/lib-esm/prediction/predictCarbon.js +1 -1
  109. package/lib-esm/prediction/predictCarbon.js.map +1 -1
  110. package/lib-esm/prediction/utils/queryByHOSE.js +1 -1
  111. package/lib-esm/prediction/utils/queryByHOSE.js.map +1 -1
  112. package/lib-esm/ranges/markSolventSignal.js +100 -0
  113. package/lib-esm/ranges/markSolventSignal.js.map +1 -0
  114. package/lib-esm/ranges/rangesToACS.js +8 -4
  115. package/lib-esm/ranges/rangesToACS.js.map +1 -1
  116. package/lib-esm/signals/signalsJoin.js +4 -3
  117. package/lib-esm/signals/signalsJoin.js.map +1 -1
  118. package/lib-esm/signals/simulation/getPauliMatrix.js.map +1 -1
  119. package/lib-esm/signals/simulation/splitSpinSystem.js +11 -13
  120. package/lib-esm/signals/simulation/splitSpinSystem.js.map +1 -1
  121. package/lib-esm/utilities/rangeFromSignal.js +7 -7
  122. package/lib-esm/utilities/rangeFromSignal.js.map +1 -1
  123. package/lib-esm/utilities/resurrectRange.js +4 -7
  124. package/lib-esm/utilities/resurrectRange.js.map +1 -1
  125. package/lib-esm/xyz/util/formatZone.js +34 -0
  126. package/lib-esm/xyz/util/formatZone.js.map +1 -0
  127. package/lib-esm/xyz/xyzAutoZonesPicking.js +1 -33
  128. package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -1
  129. package/lib-esm/xyz/xyzJResAnalyzer.js +9 -8
  130. package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
  131. package/package.json +14 -14
  132. package/src/apodization/apodization.ts +34 -0
  133. package/src/apodization/applyWindow.ts +51 -0
  134. package/src/apodization/compose.ts +47 -0
  135. package/src/apodization/getFunction.ts +15 -0
  136. package/src/apodization/shapes/WindowFunctions.ts +14 -0
  137. package/src/apodization/shapes/exponential.ts +16 -0
  138. package/src/apodization/shapes/lorentzToGauss.ts +41 -0
  139. package/src/apodization/utils/getData.ts +15 -0
  140. package/src/assignment/utils/buildAssignments.ts +4 -4
  141. package/src/assignment/utils/exploreTreeRec.ts +1 -1
  142. package/src/assignment/utils/getAssignment/buildAssignments.ts +3 -3
  143. package/src/assignment/utils/getAssignment/checkIDs.ts +1 -1
  144. package/src/databases/DatabaseNMREntry.ts +3 -0
  145. package/src/index.ts +5 -0
  146. package/src/peaks/peaksToRanges.ts +2 -2
  147. package/src/peaks/solventSuppression.ts +68 -40
  148. package/src/peaks/util/jAnalyzer.ts +26 -30
  149. package/src/peaks/util/peakOptimizer.ts +11 -15
  150. package/src/prediction/predictAllSpectra.ts +6 -8
  151. package/src/prediction/predictCarbon.ts +1 -1
  152. package/src/prediction/utils/queryByHOSE.ts +1 -1
  153. package/src/ranges/markSolventSignal.ts +121 -0
  154. package/src/ranges/rangesToACS.ts +9 -10
  155. package/src/signals/signalsJoin.ts +5 -7
  156. package/src/signals/simulation/getPauliMatrix.ts +1 -1
  157. package/src/signals/simulation/splitSpinSystem.ts +10 -12
  158. package/src/utilities/rangeFromSignal.ts +19 -11
  159. package/src/utilities/resurrectRange.ts +4 -7
  160. package/src/xyz/util/formatZone.ts +36 -0
  161. package/src/xyz/xyzAutoZonesPicking.ts +1 -35
  162. package/src/xyz/xyzJResAnalyzer.ts +14 -7
@@ -8,11 +8,12 @@ let maxErrorIter1 = 2.5; // Hz
8
8
  let maxErrorIter2 = 1; // Hz
9
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  let jAxisKeys = { jAxis: 'x', intensity: 'intensity' };
10
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  function checkSignalForCompilePattern(signal) {
11
- if (!signal.symRank) {
11
+ if (!('symRank' in signal)) {
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  throw new Error('Internal error, symRank was not calculated');
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  }
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- if (!signal.mask)
14
+ if (!('mask' in signal)) {
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  throw new Error('Internal Error, mask was not added');
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+ }
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  }
17
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  export default {
18
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  /**
@@ -52,10 +53,8 @@ export default {
52
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  if (peaks.length === 1 && n === 0) {
53
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  validPattern = true;
54
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  }
55
- else {
56
- if (peaks.length <= 1) {
57
- continue;
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- }
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+ else if (peaks.length <= 1) {
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+ continue;
59
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  }
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  // 1.3 Establish a range for the Heights Hi [peaks.intensity*0.85,peaks.intensity*1.15];
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  let ranges = getRanges(peaks);
@@ -320,7 +319,7 @@ function getRanges(peaks) {
320
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  }
321
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  currentIndex[i] = 0;
322
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  }
323
- return { values: ranges, currentIndex: currentIndex, active: 0 };
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+ return { values: ranges, currentIndex, active: 0 };
324
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  }
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  /**
326
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  * Performs a symmetrization of the signal by using different aproximations to the center.
@@ -437,22 +436,22 @@ function symmetrize(signalInput, maxError, iteration, key) {
437
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  if (Math.abs(diffL - diffR) < maxError) {
438
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  avg = Math.min(peaks[left].intensity, peaks[right].intensity);
439
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  avgWidth = Math.min(peaks[left].width, peaks[right].width);
440
- peaks[left].intensity = peaks[right].intensity = avg;
441
- peaks[left].width = peaks[right].width = avgWidth;
439
+ peaks[left].intensity = avg;
440
+ peaks[right].intensity = avg;
441
+ peaks[left].width = avgWidth;
442
+ peaks[right].width = avgWidth;
442
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  middle = [
443
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  middle[0] + (peaks[right].x + peaks[left].x) / 2,
444
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  middle[1] + 1,
445
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  ];
446
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  }
448
+ else if (Math.max(diffL, diffR) === diffR) {
449
+ mask[right] = false;
450
+ left--;
451
+ }
447
452
  else {
448
- if (Math.max(diffL, diffR) === diffR) {
449
- mask[right] = false;
450
- left--;
451
- }
452
- else {
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- mask[left] = false;
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- right++;
455
- }
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+ mask[left] = false;
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+ right++;
456
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  }
457
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  }
458
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  }
@@ -496,10 +495,8 @@ function symmetrize(signalInput, maxError, iteration, key) {
496
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  }
497
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  symFactor /= weight;
498
497
  }
499
- else {
500
- if (peaks.length === 1) {
501
- symFactor = 1;
502
- }
498
+ else if (peaks.length === 1) {
499
+ symFactor = 1;
503
500
  }
504
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  let newSumHeights = 0;
505
502
  for (const peak of peaks) {
@@ -510,15 +507,13 @@ function symmetrize(signalInput, maxError, iteration, key) {
510
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  if (symFactor > 0.8 && symFactor < 0.97 && iteration < 2) {
511
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  return symmetrize(newSignal, maxErrorIter2, 2, key);
512
509
  }
513
- else {
510
+ else if (peaks.length > 1) {
514
511
  // Center the given pattern at cs and symmetrize x
515
- if (peaks.length > 1) {
516
- let dxi;
517
- for (let i = Math.ceil(peaks.length / 2) - 1; i >= 0; i--) {
518
- dxi = (peaks[i].x - peaks[peaks.length - 1 - i].x) / 2.0;
519
- peaks[i].x = cs + dxi;
520
- peaks[peaks.length - 1 - i].x = cs - dxi;
521
- }
512
+ let dxi;
513
+ for (let i = Math.ceil(peaks.length / 2) - 1; i >= 0; i--) {
514
+ dxi = (peaks[i].x - peaks[peaks.length - 1 - i].x) / 2.0;
515
+ peaks[i].x = cs + dxi;
516
+ peaks[peaks.length - 1 - i].x = cs - dxi;
522
517
  }
523
518
  }
524
519
  newSignal.symRank = symFactor;
@@ -561,7 +556,7 @@ function normalize(signal, n) {
561
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  let index = signal.mask2.length - 1;
562
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  for (let i = peaks.length - 1; i >= 0; i--) {
563
558
  peaks[i].intensity *= norm;
564
- while (index >= 0 && signal.mask2[index] === false) {
559
+ while (index >= 0 && !signal.mask2[index]) {
565
560
  index--;
566
561
  }
567
562
  if (peaks[i].intensity < 0.75) {
@@ -592,7 +587,7 @@ function chemicalShift(peaks, mask = []) {
592
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  let area;
593
588
  if (mask.length > 0) {
594
589
  for (let i = 0; i < peaks.length; i++) {
595
- if (mask[i] === true) {
590
+ if (mask[i]) {
596
591
  area = getArea(peaks[i]);
597
592
  sum += area;
598
593
  cs += area * peaks[i].x;
@@ -1 +1 @@
1
- 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@@ -115,7 +115,7 @@ function completeMissingIfNeeded(output, properties, thisSignal, thisProp) {
115
115
  }
116
116
  }
117
117
  }
118
- if (diagX === false) {
118
+ if (!diagX) {
119
119
  newSignal = {
120
120
  x: {
121
121
  delta: thisSignal.y.delta,
@@ -135,7 +135,7 @@ function completeMissingIfNeeded(output, properties, thisSignal, thisProp) {
135
135
  properties.push(tmpProp);
136
136
  addedPeaks++;
137
137
  }
138
- if (diagY === false) {
138
+ if (!diagY) {
139
139
  newSignal = {
140
140
  x: {
141
141
  delta: thisSignal.y.delta,
@@ -174,15 +174,13 @@ function checkCrossPeaks(output, properties, signal, updateProperties) {
174
174
  crossPeaksX.push(i);
175
175
  shift += cross.x.delta;
176
176
  }
177
- else {
178
- if (Math.abs(cross.y.delta - signal.y.delta) < diagonalError) {
179
- hits++;
180
- if (updateProperties) {
181
- properties[i][1]++;
182
- }
183
- crossPeaksY.push(i);
184
- shift += cross.y.delta;
177
+ else if (Math.abs(cross.y.delta - signal.y.delta) < diagonalError) {
178
+ hits++;
179
+ if (updateProperties) {
180
+ properties[i][1]++;
185
181
  }
182
+ crossPeaksY.push(i);
183
+ shift += cross.y.delta;
186
184
  }
187
185
  }
188
186
  }
@@ -245,13 +243,11 @@ function initializeProperties(signals) {
245
243
  signals[i].x.delta = shift;
246
244
  signals[i].y.delta = shift;
247
245
  }
246
+ else if (signals[i].x.delta - signals[i].y.delta > 0) {
247
+ signalsProperties[i][0] = 1;
248
+ }
248
249
  else {
249
- if (signals[i].x.delta - signals[i].y.delta > 0) {
250
- signalsProperties[i][0] = 1;
251
- }
252
- else {
253
- signalsProperties[i][0] = -1;
254
- }
250
+ signalsProperties[i][0] = -1;
255
251
  }
256
252
  }
257
253
  return signalsProperties;
@@ -1 +1 @@
1
- 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1
+ 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@@ -107,16 +107,14 @@ function calculateFrequency(nucleus, frequency) {
107
107
  if (typeof nucleus === 'string') {
108
108
  return getFrequency(nucleus, { nucleus: '1H', frequency });
109
109
  }
110
+ else if (nucleus[0] === nucleus[1]) {
111
+ return `${frequency},${frequency}`;
112
+ }
110
113
  else {
111
- if (nucleus[0] === nucleus[1]) {
112
- return `${frequency},${frequency}`;
113
- }
114
- else {
115
- return `${frequency},${getFrequency(nucleus[1], {
116
- nucleus: nucleus[0],
117
- frequency,
118
- })}`;
119
- }
114
+ return `${frequency},${getFrequency(nucleus[1], {
115
+ nucleus: nucleus[0],
116
+ frequency,
117
+ })}`;
120
118
  }
121
119
  }
122
120
  //# sourceMappingURL=predictAllSpectra.js.map
@@ -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;QACL,IAAI,OAAO,CAAC,CAAC,CAAC,KAAK,OAAO,CAAC,CAAC,CAAC,EAAE;YAC7B,OAAO,GAAG,SAAS,IAAI,SAAS,EAAE,CAAC;SACpC;aAAM;YACL,OAAO,GAAG,SAAS,IAAI,YAAY,CAAC,OAAO,CAAC,CAAC,CAAC,EAAE;gBAC9C,OAAO,EAAE,OAAO,CAAC,CAAC,CAAC;gBACnB,SAAS;aACV,CAAC,EAAE,CAAC;SACN;KACF;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,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"}
@@ -65,7 +65,7 @@ function formatSignals(predictions) {
65
65
  const signal = {
66
66
  delta: delta || NaN,
67
67
  atoms,
68
- diaIDs: diaIDs,
68
+ diaIDs,
69
69
  multiplicity: 's',
70
70
  nbAtoms,
71
71
  statistic,
@@ -1 +1 @@
1
- {"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,MAAM,aAAa,CAAC;AAIhC,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAK7D,OAAO,EAAE,eAAe,EAAE,MAAM,yBAAyB,CAAC;AAC1D,OAAO,EAAE,iBAAiB,EAAE,MAAM,2BAA2B,CAAC;AAC9D,OAAO,EAAE,kBAAkB,EAAE,MAAM,4BAA4B,CAAC;AAChE,OAAO,EAAc,WAAW,EAAE,MAAM,qBAAqB,CAAC;AAE9D,MAAM,KAAK,GAAyC,EAAE,CAAC;AAEvD,KAAK,UAAU,MAAM,CACnB,GAAG,GAAG,oEAAoE;IAE1E,IAAI,KAAK,CAAC,GAAG,CAAC,EAAE;QACd,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC;KACnB;IACD,MAAM,QAAQ,GAAG,MAAM,KAAK,CAAC,GAAG,CAAC,CAAC;IAClC,MAAM,QAAQ,GAAsB,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;IAC1D,KAAK,CAAC,GAAG,CAAC,GAAG,QAAQ,CAAC;IACtB,OAAO,QAAQ,CAAC;AAClB,CAAC;AA8BD,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;IACzD,IAAI,CAAC,MAAM,CAAC,MAAM;QAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;IAC3D,IAAI,CAAC,MAAM,CAAC,OAAO;QAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;AAC/D,CAAC;AACD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,EAAE,GAAG,EAAE,QAAQ,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAE/C,IAAI,aAAa,EAAE;QACjB,OAAO,eAAe,CAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACrD;IAED,IAAI,CAAC,QAAQ;QAAE,QAAQ,GAAG,MAAM,MAAM,CAAC,GAAG,CAAC,CAAC;IAE5C,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;IAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC;IAErC,IAAI,EAAE,aAAa,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE3C,IAAI,aAAa,GAAG,QAAQ;QAAE,aAAa,GAAG,QAAQ,CAAC;IAEvD,MAAM,EAAE,aAAa,EAAE,YAAY,EAAE,OAAO,EAAE,GAAG,kBAAkB,CACjE,QAAQ,EACR;QACE,aAAa;KACd,CACF,CAAC;IAEF,IAAI,WAAW,GAAG,WAAW,CAAC,YAAY,EAAE,QAAQ,EAAE;QACpD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO;QACP,OAAO,EAAE,KAAK;QACd,MAAM,EAAE,iBAAiB,CAAC,aAAa,CAAC;QACxC,aAAa;QACb,OAAO;QACP,MAAM,EAAE,eAAe,CAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM,EAAE,MAAM;YACd,YAAY,EAAE,GAAG;YACjB,OAAO;YACP,SAAS;YACT,EAAE,EAAE,EAAE;SACP,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAqB,CAAC,CAAC;KACrC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,iBAAiB,CAAC,OAAsB;IAC/C,IAAI,aAAa,GAA8C,EAAE,CAAC;IAClE,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,IAAI,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC7B,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,EAAE;YACzB,aAAa,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,KAAK,CAC/B,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CACG,CAAC;SAC7B;aAAM;YACL,aAAa,CAAC,KAAK,CAAC,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC;YAC/C,aAAa,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;SAClD;KACF;IACD,OAAO,MAAM,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC;AACtC,CAAC"}
1
+ {"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":"AAAA,OAAO,KAAK,MAAM,aAAa,CAAC;AAIhC,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAK7D,OAAO,EAAE,eAAe,EAAE,MAAM,yBAAyB,CAAC;AAC1D,OAAO,EAAE,iBAAiB,EAAE,MAAM,2BAA2B,CAAC;AAC9D,OAAO,EAAE,kBAAkB,EAAE,MAAM,4BAA4B,CAAC;AAChE,OAAO,EAAc,WAAW,EAAE,MAAM,qBAAqB,CAAC;AAE9D,MAAM,KAAK,GAAyC,EAAE,CAAC;AAEvD,KAAK,UAAU,MAAM,CACnB,GAAG,GAAG,oEAAoE;IAE1E,IAAI,KAAK,CAAC,GAAG,CAAC,EAAE;QACd,OAAO,KAAK,CAAC,GAAG,CAAC,CAAC;KACnB;IACD,MAAM,QAAQ,GAAG,MAAM,KAAK,CAAC,GAAG,CAAC,CAAC;IAClC,MAAM,QAAQ,GAAsB,MAAM,QAAQ,CAAC,IAAI,EAAE,CAAC;IAC1D,KAAK,CAAC,GAAG,CAAC,GAAG,QAAQ,CAAC;IACtB,OAAO,QAAQ,CAAC;AAClB,CAAC;AA8BD,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;IACzD,IAAI,CAAC,MAAM,CAAC,MAAM;QAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;IAC3D,IAAI,CAAC,MAAM,CAAC,OAAO;QAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;AAC/D,CAAC;AACD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,aAAa,CACjC,QAAkB,EAClB,UAAgC,EAAE;IAElC,IAAI,EAAE,GAAG,EAAE,QAAQ,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAE/C,IAAI,aAAa,EAAE;QACjB,OAAO,eAAe,CAAC,QAAQ,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACrD;IAED,IAAI,CAAC,QAAQ;QAAE,QAAQ,GAAG,MAAM,MAAM,CAAC,GAAG,CAAC,CAAC;IAE5C,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;IAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC;IAErC,IAAI,EAAE,aAAa,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE3C,IAAI,aAAa,GAAG,QAAQ;QAAE,aAAa,GAAG,QAAQ,CAAC;IAEvD,MAAM,EAAE,aAAa,EAAE,YAAY,EAAE,OAAO,EAAE,GAAG,kBAAkB,CACjE,QAAQ,EACR;QACE,aAAa;KACd,CACF,CAAC;IAEF,IAAI,WAAW,GAAG,WAAW,CAAC,YAAY,EAAE,QAAQ,EAAE;QACpD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO;QACP,OAAO,EAAE,KAAK;QACd,MAAM,EAAE,iBAAiB,CAAC,aAAa,CAAC;QACxC,aAAa;QACb,OAAO;QACP,MAAM,EAAE,eAAe,CAAC,aAAa,CAAC;QACtC,QAAQ;KACT,CAAC;AACJ,CAAC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM;YACN,YAAY,EAAE,GAAG;YACjB,OAAO;YACP,SAAS;YACT,EAAE,EAAE,EAAE;SACP,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAqB,CAAC,CAAC;KACrC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,iBAAiB,CAAC,OAAsB;IAC/C,IAAI,aAAa,GAA8C,EAAE,CAAC;IAClE,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,IAAI,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC7B,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,EAAE;YACzB,aAAa,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,KAAK,CAC/B,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CACG,CAAC;SAC7B;aAAM;YACL,aAAa,CAAC,KAAK,CAAC,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC;YAC/C,aAAa,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;SAClD;KACF;IACD,OAAO,MAAM,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC;AACtC,CAAC"}
@@ -16,7 +16,7 @@ export function queryByHose(diaIDs, db, options) {
16
16
  delta: res ? res[0] : null,
17
17
  atoms: [atomNumber],
18
18
  nbAtoms: 1,
19
- level: level,
19
+ level,
20
20
  statistic: res && res.length > 1
21
21
  ? {
22
22
  mean: res[1],
@@ -1 +1 @@
1
- {"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":"AAkBA,MAAM,UAAU,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,IAAI,IAAI,GAAG;gBACT,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI;gBAC1B,KAAK,EAAE,CAAC,UAAU,CAAC;gBACnB,OAAO,EAAE,CAAC;gBACV,KAAK,EAAE,KAAK;gBACZ,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC;oBACnB,CAAC,CAAC;wBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;wBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;wBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;qBACX;oBACH,CAAC,CAAC,SAAS;aAChB,CAAC;YACF,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC"}
1
+ {"version":3,"file":"queryByHOSE.js","sourceRoot":"","sources":["../../../src/prediction/utils/queryByHOSE.ts"],"names":[],"mappings":"AAkBA,MAAM,UAAU,WAAW,CACzB,MAA6B,EAC7B,EAAqB,EACrB,OAAkC;IAElC,MAAM,EAAE,aAAa,EAAE,GAAG,OAAO,CAAC;IAElC,MAAM,QAAQ,GAAG,EAAE,CAAC;IACpB,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,GAAG,CAAC;QACR,IAAI,KAAK,GAAG,IAAI,CAAC;QACjB,KAAK,IAAI,CAAC,GAAG,aAAa,EAAE,CAAC,GAAG,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC/C,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE;gBACT,GAAG,GAAG,EAAE,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC;gBAC7B,KAAK,GAAG,CAAC,CAAC;aACX;SACF;QAED,KAAK,MAAM,UAAU,IAAI,OAAO,CAAC,KAAK,EAAE;YACtC,IAAI,IAAI,GAAG;gBACT,MAAM,EAAE,CAAC,OAAO,CAAC,KAAK,CAAC;gBACvB,KAAK,EAAE,GAAG,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI;gBAC1B,KAAK,EAAE,CAAC,UAAU,CAAC;gBACnB,OAAO,EAAE,CAAC;gBACV,KAAK;gBACL,SAAS,EACP,GAAG,IAAI,GAAG,CAAC,MAAM,GAAG,CAAC;oBACnB,CAAC,CAAC;wBACE,IAAI,EAAE,GAAG,CAAC,CAAC,CAAC;wBACZ,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;wBACV,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,GAAG,EAAE,GAAG,CAAC,CAAC,CAAC;wBACX,EAAE,EAAE,GAAG,CAAC,CAAC,CAAC;qBACX;oBACH,CAAC,CAAC,SAAS;aAChB,CAAC;YACF,QAAQ,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;SACrB;KACF;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC"}
@@ -0,0 +1,100 @@
1
+ import generateID from '../assignment/utils/generateID';
2
+ import { addIDs } from '../assignment/utils/getAssignment/checkIDs';
3
+ import { detectSignals } from '../peaks/peaksToRanges';
4
+ import { solventSuppression } from '../peaks/solventSuppression';
5
+ export function markSolventPeaks(input, solventSignals, options = {}) {
6
+ const { frequency = 400 } = options;
7
+ const ranges = addIDs([...input]);
8
+ let peakList = [];
9
+ for (const range of ranges) {
10
+ const rangeID = range.id;
11
+ for (const signal of range.signals || []) {
12
+ const signalID = signal.id;
13
+ for (let peak of signal.peaks || []) {
14
+ peakList.push({
15
+ ...peak,
16
+ rangeID,
17
+ signalID,
18
+ });
19
+ }
20
+ }
21
+ }
22
+ const peaks = solventSuppression(peakList, solventSignals, {
23
+ markSolventPeaks: true,
24
+ });
25
+ const signalsWithSolvent = getSignalIDsWithSolvent(peaks);
26
+ for (let range of ranges) {
27
+ if (!range.signals)
28
+ continue;
29
+ for (let signal of range.signals) {
30
+ if (!signalsWithSolvent.includes(signal.id))
31
+ continue;
32
+ const signalPeaks = [];
33
+ const solventSignalPeaks = [];
34
+ for (let peak of peaks) {
35
+ if (peak.signalID === signal.id) {
36
+ const { signalID, rangeID, ...newPeak } = peak;
37
+ if (peak.kind === 'solvent') {
38
+ solventSignalPeaks.push(newPeak);
39
+ }
40
+ else {
41
+ signalPeaks.push(newPeak);
42
+ }
43
+ }
44
+ }
45
+ const newSignals = signalPeaks.length > 0
46
+ ? detectSignals({ x: [], y: [] }, signalPeaks, {
47
+ integralType: 'peak',
48
+ frequency,
49
+ })
50
+ : [];
51
+ solventSignalPeaks.sort((a, b) => a.x - b.x);
52
+ const lowPPMValue = solventSignalPeaks[0].x;
53
+ const highPPMValue = solventSignalPeaks[solventSignalPeaks.length - 1].x;
54
+ const newSolventSignals = detectSignals({ x: [], y: [] }, solventSignalPeaks, {
55
+ integralType: 'peak',
56
+ frequencyCluster: (highPPMValue - lowPPMValue) * frequency,
57
+ frequency,
58
+ });
59
+ range.signals = [
60
+ ...adaptSignals(newSignals),
61
+ ...adaptSignals(newSolventSignals),
62
+ ...range.signals.filter((currSignal) => currSignal.id !== signal.id),
63
+ ];
64
+ }
65
+ }
66
+ return ranges;
67
+ }
68
+ function getSignalIDsWithSolvent(solventPeaks) {
69
+ const uniqueSignalID = new Set();
70
+ for (let peak of solventPeaks) {
71
+ if (peak.kind !== 'solvent')
72
+ continue;
73
+ uniqueSignalID.add(peak.signalID);
74
+ }
75
+ return Array.from(uniqueSignalID);
76
+ }
77
+ function adaptSignals(signals) {
78
+ const newSignals = [];
79
+ for (let signal of signals) {
80
+ const signalResult = {
81
+ id: generateID(),
82
+ delta: signal.delta,
83
+ kind: signal.kind || 'signal',
84
+ multiplicity: signal.multiplicity,
85
+ integration: signal.integralData.value,
86
+ };
87
+ signalResult.peaks = signal.peaks.map((peak) => {
88
+ const newResult = {
89
+ y: peak.intensity,
90
+ ...peak,
91
+ };
92
+ delete newResult.intensity;
93
+ return newResult;
94
+ });
95
+ signalResult.js = signal.nmrJs || [];
96
+ newSignals.push(signalResult);
97
+ }
98
+ return newSignals;
99
+ }
100
+ //# sourceMappingURL=markSolventSignal.js.map
@@ -0,0 +1 @@
1
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@@ -25,7 +25,12 @@ export function rangesToACS(ranges, options = {}) {
25
25
  options.nucleus = '1H';
26
26
  const nucleus = options.nucleus.toLowerCase().replace(/[0-9]/g, '');
27
27
  const defaultOptions = globalOptions[nucleus];
28
- options = Object.assign({}, defaultOptions, { ascending: false, format: 'IMJA' }, options);
28
+ options = {
29
+ ...defaultOptions,
30
+ ascending: false,
31
+ format: 'IMJA',
32
+ ...options,
33
+ };
29
34
  ranges = JSON.parse(JSON.stringify(ranges));
30
35
  if (options.ascending === true) {
31
36
  ranges.sort((a, b) => {
@@ -137,9 +142,8 @@ function getIntegral(range, options) {
137
142
  integration = String(range.pubIntegral);
138
143
  }
139
144
  else if (range.integration) {
140
- integration =
141
- range.integration.toFixed(0) +
142
- options.nucleus[options.nucleus.length - 1];
145
+ const { nucleus } = options;
146
+ integration = range.integration.toFixed(0) + nucleus[nucleus.length - 1];
143
147
  }
144
148
  return integration;
145
149
  }
@@ -1 +1 @@
1
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1
+ 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@@ -79,9 +79,10 @@ export function signalsJoin(signals, options = {}) {
79
79
  ignoreDiaIDs,
80
80
  });
81
81
  if (newSignal.js) {
82
- newSignal.multiplicity = newSignal.js.reduce((multiplicity, jCoupling) => {
83
- return `${multiplicity}${jCoupling.multiplicity}`;
84
- }, '');
82
+ newSignal.multiplicity =
83
+ newSignal.js.length > 0
84
+ ? newSignal.js.map((j) => j.multiplicity).join('')
85
+ : 's';
85
86
  }
86
87
  return newSignal;
87
88
  })