nmr-processing 7.4.3 → 8.2.0

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 (114) hide show
  1. package/lib/assignment/getAssignments.js +1 -1
  2. package/lib/assignment/getAssignments.js.map +1 -1
  3. package/lib/assignment/utils/getAssignment/checkIDs.d.ts +1 -1
  4. package/lib/assignment/utils/getAssignment/checkIDs.js.map +1 -1
  5. package/lib/databases/getDatabase.d.ts +6 -1
  6. package/lib/databases/getDatabase.js +13 -3
  7. package/lib/databases/getDatabase.js.map +1 -1
  8. package/lib/index.d.ts +4 -2
  9. package/lib/index.js +3 -1
  10. package/lib/index.js.map +1 -1
  11. package/lib/peaks/NMRPeak1D.d.ts +0 -1
  12. package/lib/peaks/peaksToRanges.d.ts +16 -0
  13. package/lib/peaks/peaksToRanges.js +2 -1
  14. package/lib/peaks/peaksToRanges.js.map +1 -1
  15. package/lib/peaks/solventSuppression.d.ts +3 -0
  16. package/lib/peaks/solventSuppression.js +155 -0
  17. package/lib/peaks/solventSuppression.js.map +1 -0
  18. package/lib/peaks/util/jAnalyzer.d.ts +1 -1
  19. package/lib/peaks/util/jAnalyzer.js +3 -2
  20. package/lib/peaks/util/jAnalyzer.js.map +1 -1
  21. package/lib/prediction/predictAllSpectra.d.ts +22 -4
  22. package/lib/prediction/predictAllSpectra.js +102 -16
  23. package/lib/prediction/predictAllSpectra.js.map +1 -1
  24. package/lib/ranges/markSolventSignal.d.ts +3 -0
  25. package/lib/ranges/markSolventSignal.js +107 -0
  26. package/lib/ranges/markSolventSignal.js.map +1 -0
  27. package/lib/ranges/rangesToXY.js +27 -3
  28. package/lib/ranges/rangesToXY.js.map +1 -1
  29. package/lib/signals/addDummySignals.d.ts +2 -0
  30. package/lib/signals/addDummySignals.js +56 -0
  31. package/lib/signals/addDummySignals.js.map +1 -0
  32. package/lib/signals/hackSignalsToXY.js +2 -48
  33. package/lib/signals/hackSignalsToXY.js.map +1 -1
  34. package/lib/signals/simulation/simulate1D.d.ts +1 -39
  35. package/lib/signals/simulation/simulate1D.js +13 -240
  36. package/lib/signals/simulation/simulate1D.js.map +1 -1
  37. package/lib/signals/simulation/simulateXYPeaks.d.ts +47 -0
  38. package/lib/signals/simulation/simulateXYPeaks.js +246 -0
  39. package/lib/signals/simulation/simulateXYPeaks.js.map +1 -0
  40. package/lib/utilities/getFrequency.d.ts +1 -1
  41. package/lib/utilities/getFrequency.js +4 -4
  42. package/lib/utilities/getFrequency.js.map +1 -1
  43. package/lib/xyz/NMRSignal2D.d.ts +3 -3
  44. package/lib/xyz/util/formatZone.d.ts +3 -0
  45. package/lib/xyz/util/formatZone.js +38 -0
  46. package/lib/xyz/util/formatZone.js.map +1 -0
  47. package/lib/xyz/xyzAutoZonesPicking.d.ts +1 -2
  48. package/lib/xyz/xyzAutoZonesPicking.js +2 -34
  49. package/lib/xyz/xyzAutoZonesPicking.js.map +1 -1
  50. package/lib/xyz/xyzJResAnalyzer.d.ts +6 -1
  51. package/lib/xyz/xyzJResAnalyzer.js +9 -8
  52. package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
  53. package/lib-esm/assignment/getAssignments.js +1 -1
  54. package/lib-esm/assignment/getAssignments.js.map +1 -1
  55. package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map +1 -1
  56. package/lib-esm/databases/getDatabase.js +13 -3
  57. package/lib-esm/databases/getDatabase.js.map +1 -1
  58. package/lib-esm/index.js +3 -1
  59. package/lib-esm/index.js.map +1 -1
  60. package/lib-esm/peaks/peaksToRanges.js +1 -1
  61. package/lib-esm/peaks/peaksToRanges.js.map +1 -1
  62. package/lib-esm/peaks/solventSuppression.js +151 -0
  63. package/lib-esm/peaks/solventSuppression.js.map +1 -0
  64. package/lib-esm/peaks/util/jAnalyzer.js +3 -2
  65. package/lib-esm/peaks/util/jAnalyzer.js.map +1 -1
  66. package/lib-esm/prediction/predictAllSpectra.js +102 -16
  67. package/lib-esm/prediction/predictAllSpectra.js.map +1 -1
  68. package/lib-esm/ranges/markSolventSignal.js +100 -0
  69. package/lib-esm/ranges/markSolventSignal.js.map +1 -0
  70. package/lib-esm/ranges/rangesToXY.js +27 -3
  71. package/lib-esm/ranges/rangesToXY.js.map +1 -1
  72. package/lib-esm/signals/addDummySignals.js +52 -0
  73. package/lib-esm/signals/addDummySignals.js.map +1 -0
  74. package/lib-esm/signals/hackSignalsToXY.js +2 -48
  75. package/lib-esm/signals/hackSignalsToXY.js.map +1 -1
  76. package/lib-esm/signals/simulation/simulate1D.js +14 -238
  77. package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
  78. package/lib-esm/signals/simulation/simulateXYPeaks.js +239 -0
  79. package/lib-esm/signals/simulation/simulateXYPeaks.js.map +1 -0
  80. package/lib-esm/utilities/getFrequency.js +1 -1
  81. package/lib-esm/utilities/getFrequency.js.map +1 -1
  82. package/lib-esm/xyz/util/formatZone.js +34 -0
  83. package/lib-esm/xyz/util/formatZone.js.map +1 -0
  84. package/lib-esm/xyz/xyzAutoZonesPicking.js +1 -33
  85. package/lib-esm/xyz/xyzAutoZonesPicking.js.map +1 -1
  86. package/lib-esm/xyz/xyzJResAnalyzer.js +9 -8
  87. package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
  88. package/package.json +14 -12
  89. package/src/assignment/getAssignments.ts +1 -1
  90. package/src/assignment/utils/getAssignment/checkIDs.ts +1 -1
  91. package/src/databases/getDatabase.ts +19 -2
  92. package/src/index.ts +5 -2
  93. package/src/peaks/NMRPeak1D.ts +0 -1
  94. package/src/peaks/peaksToRanges.ts +1 -1
  95. package/src/peaks/solventSuppression.ts +209 -0
  96. package/src/peaks/util/jAnalyzer.ts +5 -3
  97. package/src/prediction/predictAllSpectra.ts +151 -14
  98. package/src/ranges/markSolventSignal.ts +121 -0
  99. package/src/ranges/rangesToXY.ts +33 -4
  100. package/src/signals/addDummySignals.ts +77 -0
  101. package/src/signals/hackSignalsToXY.ts +2 -72
  102. package/src/signals/simulation/simulate1D.ts +14 -319
  103. package/src/signals/simulation/simulateXYPeaks.ts +332 -0
  104. package/src/utilities/getFrequency.ts +1 -1
  105. package/src/xyz/NMRSignal2D.ts +3 -3
  106. package/src/xyz/util/formatZone.ts +36 -0
  107. package/src/xyz/xyzAutoZonesPicking.ts +1 -35
  108. package/src/xyz/xyzJResAnalyzer.ts +14 -7
  109. package/lib/constants/gyromagneticRatio.d.ts +0 -6
  110. package/lib/constants/gyromagneticRatio.js +0 -26
  111. package/lib/constants/gyromagneticRatio.js.map +0 -1
  112. package/lib-esm/constants/gyromagneticRatio.js +0 -23
  113. package/lib-esm/constants/gyromagneticRatio.js.map +0 -1
  114. package/src/constants/gyromagneticRatio.ts +0 -49
@@ -1 +1 @@
1
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@@ -1,36 +1,122 @@
1
+ import { signals2DToZ } from '../signals/signals2DToZ';
1
2
  import { signalsToXY } from '../signals/signalsToXY';
3
+ import { getFrequency } from '../utilities/getFrequency';
2
4
  import { predictAll } from './predictAll';
3
- /**
4
- * This function will generate an object compatible with NMR-ium
5
- *
6
- * @param molecule
7
- * @param options
8
- */
9
5
  export async function predictAllSpectra(molecule, options = {}) {
10
- const predictions = await predictAll(molecule, options.prediction);
6
+ const { simulation: simulationOptions = { oneD: {}, twoD: {} }, prediction: predictionOptions = {}, } = options;
7
+ const predictions = await predictAll(molecule, predictionOptions);
11
8
  const spectra = [];
12
9
  const result = { spectra, molecules: [{ molfile: predictions.molfile }] };
13
- spectra.push(getProton(predictions.proton, options.simulation));
10
+ const oneDOptions = {
11
+ ...{
12
+ proton: { from: 0, to: 14 },
13
+ carbon: { from: 0, to: 200 },
14
+ nbPoints: 4098,
15
+ lineWidth: 0.03,
16
+ },
17
+ ...(simulationOptions.oneD || {}),
18
+ };
19
+ const twoDOptions = {
20
+ ...{
21
+ from: { x: oneDOptions.proton.from, y: oneDOptions.carbon.from },
22
+ to: { x: oneDOptions.proton.to, y: oneDOptions.carbon.to },
23
+ nbPoints: { x: 1024, y: 1024 },
24
+ },
25
+ ...(simulationOptions.twoD || {}),
26
+ };
27
+ for (const experiment in predictions) {
28
+ switch (experiment) {
29
+ case 'carbon':
30
+ case 'proton': {
31
+ spectra.push(get1DSpectrum(predictions[experiment], {
32
+ nbPoints: oneDOptions.nbPoints,
33
+ lineWidth: oneDOptions.lineWidth,
34
+ ...oneDOptions[experiment],
35
+ experiment,
36
+ frequency: simulationOptions.frequency,
37
+ }));
38
+ break;
39
+ }
40
+ case 'cosy':
41
+ case 'hsqc':
42
+ case 'hmbc': {
43
+ spectra.push(get2DSpectrum(predictions[experiment], {
44
+ ...twoDOptions,
45
+ experiment,
46
+ frequency: simulationOptions.frequency,
47
+ }));
48
+ break;
49
+ }
50
+ default:
51
+ break;
52
+ }
53
+ }
14
54
  return result;
15
55
  }
16
- function getProton(prediction, options) {
17
- const { x, y } = signalsToXY(prediction.signals, options);
56
+ function get2DSpectrum(prediction, options) {
57
+ const { signals, zones, nuclei } = prediction;
58
+ const { frequency: baseFrequency, experiment } = options;
59
+ const width = get2DWidth(nuclei);
60
+ const frequency = calculateFrequency(nuclei, baseFrequency);
61
+ const spectrumData = signals2DToZ(signals, {
62
+ ...options,
63
+ width,
64
+ factor: 3,
65
+ });
66
+ const spectrum = {
67
+ data: { ...spectrumData, noise: 0.01 },
68
+ info: {
69
+ nucleus: nuclei,
70
+ originFrequency: frequency,
71
+ baseFrequency: frequency,
72
+ pulseSequence: experiment,
73
+ experiment: '2d',
74
+ },
75
+ zones: { values: zones },
76
+ };
77
+ return spectrum;
78
+ }
79
+ function get2DWidth(nucleus) {
80
+ return nucleus[0] === nucleus[1] ? 0.02 : { x: 0.02, y: 0.2133 };
81
+ }
82
+ function get1DSpectrum(prediction, options) {
83
+ const { frequency = 400, experiment } = options;
84
+ const { signals, nucleus } = prediction;
85
+ const realFrequency = calculateFrequency(nucleus, frequency);
86
+ const { x, y } = signalsToXY(signals, {
87
+ ...options,
88
+ frequency: realFrequency,
89
+ });
18
90
  const spectrum = {
19
- id: '',
20
91
  // todo Array.from is temporary for the developement
21
92
  data: { x: Array.from(x), re: Array.from(y), im: null },
22
93
  info: {
23
94
  nucleus: prediction.nucleus,
24
95
  dimension: 1,
25
- originFrequency: 400,
26
- baseFrequency: 400,
96
+ originFrequency: realFrequency,
97
+ baseFrequency: realFrequency,
27
98
  pulseSequence: 'prediction',
28
- experiment: 'proton',
99
+ experiment,
29
100
  isFt: true,
30
101
  },
31
- // todo: currently we disable the ranges because there is no ID
32
- //ranges: { values: prediction.ranges },
102
+ ranges: { values: prediction.ranges },
33
103
  };
34
104
  return spectrum;
35
105
  }
106
+ function calculateFrequency(nucleus, frequency) {
107
+ if (typeof nucleus === 'string') {
108
+ return getFrequency(nucleus, { nucleus: '1H', frequency });
109
+ }
110
+ 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
+ }
120
+ }
121
+ }
36
122
  //# sourceMappingURL=predictAllSpectra.js.map
@@ -1 +1 @@
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@@ -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
+ {"version":3,"file":"markSolventSignal.js","sourceRoot":"","sources":["../../src/ranges/markSolventSignal.ts"],"names":[],"mappings":"AACA,OAAO,UAAU,MAAM,gCAAgC,CAAC;AACxD,OAAO,EAAE,MAAM,EAAE,MAAM,4CAA4C,CAAC;AAEpE,OAAO,EAAE,aAAa,EAAE,MAAM,wBAAwB,CAAC;AACvD,OAAO,EAAE,kBAAkB,EAAE,MAAM,6BAA6B,CAAC;AAUjE,MAAM,UAAU,gBAAgB,CAC9B,KAAU,EACV,cAA6B,EAC7B,UAAe,EAAE;IAEjB,MAAM,EAAE,SAAS,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IACpC,MAAM,MAAM,GAAG,MAAM,CAAC,CAAC,GAAG,KAAK,CAAC,CAAsB,CAAC;IAEvD,IAAI,QAAQ,GAA4B,EAAE,CAAC;IAC3C,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;QAC1B,MAAM,OAAO,GAAG,KAAK,CAAC,EAAE,CAAC;QACzB,KAAK,MAAM,MAAM,IAAI,KAAK,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,MAAM,QAAQ,GAAG,MAAM,CAAC,EAAE,CAAC;YAC3B,KAAK,IAAI,IAAI,IAAI,MAAM,CAAC,KAAK,IAAI,EAAE,EAAE;gBACnC,QAAQ,CAAC,IAAI,CAAC;oBACZ,GAAG,IAAI;oBACP,OAAO;oBACP,QAAQ;iBACT,CAAC,CAAC;aACJ;SACF;KACF;IAED,MAAM,KAAK,GAAG,kBAAkB,CAAC,QAAQ,EAAE,cAAc,EAAE;QACzD,gBAAgB,EAAE,IAAI;KACvB,CAAC,CAAC;IAEH,MAAM,kBAAkB,GAAG,uBAAuB,CAAC,KAAK,CAAC,CAAC;IAC1D,KAAK,IAAI,KAAK,IAAI,MAAM,EAAE;QACxB,IAAI,CAAC,KAAK,CAAC,OAAO;YAAE,SAAS;QAC7B,KAAK,IAAI,MAAM,IAAI,KAAK,CAAC,OAAO,EAAE;YAChC,IAAI,CAAC,kBAAkB,CAAC,QAAQ,CAAC,MAAM,CAAC,EAAE,CAAC;gBAAE,SAAS;YACtD,MAAM,WAAW,GAAG,EAAE,CAAC;YACvB,MAAM,kBAAkB,GAAG,EAAE,CAAC;YAC9B,KAAK,IAAI,IAAI,IAAI,KAAK,EAAE;gBACtB,IAAI,IAAI,CAAC,QAAQ,KAAK,MAAM,CAAC,EAAE,EAAE;oBAC/B,MAAM,EAAE,QAAQ,EAAE,OAAO,EAAE,GAAG,OAAO,EAAE,GAAG,IAAI,CAAC;oBAC/C,IAAI,IAAI,CAAC,IAAI,KAAK,SAAS,EAAE;wBAC3B,kBAAkB,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;qBAClC;yBAAM;wBACL,WAAW,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC;qBAC3B;iBACF;aACF;YACD,MAAM,UAAU,GACd,WAAW,CAAC,MAAM,GAAG,CAAC;gBACpB,CAAC,CAAC,aAAa,CAAC,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,EAAE,WAAW,EAAE;oBAC3C,YAAY,EAAE,MAAM;oBACpB,SAAS;iBACV,CAAC;gBACJ,CAAC,CAAC,EAAE,CAAC;YACT,kBAAkB,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YAC7C,MAAM,WAAW,GAAG,kBAAkB,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;YAC5C,MAAM,YAAY,GAAG,kBAAkB,CAAC,kBAAkB,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YACzE,MAAM,iBAAiB,GAAG,aAAa,CACrC,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,EAAE,EAAE,EAChB,kBAAkB,EAClB;gBACE,YAAY,EAAE,MAAM;gBACpB,gBAAgB,EAAE,CAAC,YAAY,GAAG,WAAW,CAAC,GAAG,SAAS;gBAC1D,SAAS;aACV,CACF,CAAC;YAEF,KAAK,CAAC,OAAO,GAAG;gBACd,GAAG,YAAY,CAAC,UAAU,CAAC;gBAC3B,GAAG,YAAY,CAAC,iBAAiB,CAAC;gBAClC,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CAAC,CAAC,UAAU,EAAE,EAAE,CAAC,UAAU,CAAC,EAAE,KAAK,MAAM,CAAC,EAAE,CAAC;aACrE,CAAC;SACH;KACF;IACD,OAAO,MAAa,CAAC;AACvB,CAAC;AAED,SAAS,uBAAuB,CAAC,YAAqC;IACpE,MAAM,cAAc,GAAG,IAAI,GAAG,EAAE,CAAC;IACjC,KAAK,IAAI,IAAI,IAAI,YAAY,EAAE;QAC7B,IAAI,IAAI,CAAC,IAAI,KAAK,SAAS;YAAE,SAAS;QACtC,cAAc,CAAC,GAAG,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;KACnC;IACD,OAAO,KAAK,CAAC,IAAI,CAAC,cAAc,CAAC,CAAC;AACpC,CAAC;AAED,SAAS,YAAY,CAAC,OAAuB;IAC3C,MAAM,UAAU,GAAG,EAAE,CAAC;IACtB,KAAK,IAAI,MAAM,IAAI,OAAO,EAAE;QAC1B,MAAM,YAAY,GAAsB;YACtC,EAAE,EAAE,UAAU,EAAE;YAChB,KAAK,EAAE,MAAM,CAAC,KAAK;YACnB,IAAI,EAAE,MAAM,CAAC,IAAI,IAAI,QAAQ;YAC7B,YAAY,EAAE,MAAM,CAAC,YAAY;YACjC,WAAW,EAAE,MAAM,CAAC,YAAY,CAAC,KAAK;SACvC,CAAC;QACF,YAAY,CAAC,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;YAC7C,MAAM,SAAS,GAAQ;gBACrB,CAAC,EAAE,IAAI,CAAC,SAAS;gBACjB,GAAG,IAAI;aACR,CAAC;YACF,OAAO,SAAS,CAAC,SAAS,CAAC;YAC3B,OAAO,SAAsB,CAAC;QAChC,CAAC,CAAC,CAAC;QACH,YAAY,CAAC,EAAE,GAAG,MAAM,CAAC,KAAK,IAAI,EAAE,CAAC;QACrC,UAAU,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC;KAC/B;IACD,OAAO,UAAU,CAAC;AACpB,CAAC"}
@@ -7,17 +7,26 @@ function checkForSignals(ranges) {
7
7
  throw new Error('range has not signals');
8
8
  }
9
9
  }
10
+ const defaultFromTo = (nucleus = '') => {
11
+ switch (nucleus.toUpperCase()) {
12
+ case '13C':
13
+ return { from: -5, to: 206 };
14
+ default:
15
+ return { from: -0.5, to: 10.5 };
16
+ }
17
+ };
10
18
  export function rangesToXY(ranges, options = {}) {
11
19
  checkForSignals(ranges);
12
- let { frequency = 400, lineWidth = 1, from = 0, to = 10, nbPoints = 16 * 1024, shape = { kind: 'gaussian' }, } = options;
20
+ let { frequency = 400, lineWidth = 1, nbPoints = 16 * 1024, shape = { kind: 'gaussian' }, } = options;
13
21
  const addSpectrum = (a, b) => {
14
22
  for (let i = 0; i < nbPoints; i++) {
15
23
  a[i] += b[i];
16
24
  }
17
25
  };
26
+ const { from, to } = getFromTo(ranges, options);
18
27
  const spectrumOptions = {
19
- from,
20
28
  to,
29
+ from,
21
30
  nbPoints,
22
31
  shape,
23
32
  lineWidth,
@@ -77,7 +86,7 @@ function broadPeakOrMultipletSpectrum(signals, options = {}) {
77
86
  return spectrumGenerator.getSpectrum();
78
87
  }
79
88
  function peaksOfMultiplet(delta, options) {
80
- const { frequency, lineWidth, intensities = [1, 2, 5, 4, 5, 3, 4, 2, 1], } = options;
89
+ const { frequency, lineWidth, intensities = [1, 2, 5, 4, 5, 7, 5, 4, 5, 2, 1], } = options;
81
90
  const lineWidthPpm = lineWidth / frequency;
82
91
  const spaceBetweenPeaks = lineWidthPpm * 1.5;
83
92
  const peaks = [];
@@ -104,4 +113,19 @@ function normalizeSpectrum(spectrum, signals, options = {}) {
104
113
  }
105
114
  }
106
115
  }
116
+ function getFromTo(ranges, options) {
117
+ const { from: defaultFrom, to: defaultTo } = defaultFromTo(options.nucleus);
118
+ let rangesFrom = Number.MAX_SAFE_INTEGER;
119
+ let rangesTo = Number.MIN_SAFE_INTEGER;
120
+ for (const range of ranges) {
121
+ for (const signal of range.signals || []) {
122
+ if (rangesFrom > signal.delta)
123
+ rangesFrom = signal.delta;
124
+ if (rangesTo < signal.delta)
125
+ rangesTo = signal.delta;
126
+ }
127
+ }
128
+ const { from = Math.min(rangesFrom - 0.5, defaultFrom), to = Math.max(rangesTo + 0.5, defaultTo), } = options;
129
+ return { from, to };
130
+ }
107
131
  //# sourceMappingURL=rangesToXY.js.map
@@ -1 +1 @@
1
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1
+ 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@@ -0,0 +1,52 @@
1
+ import { couplingPatterns } from '../constants/couplingPatterns';
2
+ export function addDummySignals(signals) {
3
+ let newSignals = JSON.parse(JSON.stringify(signals));
4
+ signals.forEach((signal, s) => {
5
+ const { js: jCouplings = [], atoms: signalAssignment = [s] } = signal;
6
+ let { newCouplings, tempSignals } = checkCouplings(jCouplings, newSignals, signalAssignment);
7
+ if (tempSignals.length > 0)
8
+ newSignals.push(...tempSignals);
9
+ newSignals[s].js = newCouplings;
10
+ newSignals[s].atoms = signalAssignment;
11
+ });
12
+ return newSignals.sort((a, b) => a.delta - b.delta);
13
+ }
14
+ function checkCouplings(jCouplings, signals, signalAssignment) {
15
+ let newSignalAssignment = signals.length - 1;
16
+ let tempSignals = [];
17
+ const newCouplings = jCouplings.reduce((newCouplings, jCoupling) => {
18
+ const { atoms = [], multiplicity, coupling } = jCoupling;
19
+ if (atoms.length === 0) {
20
+ if (coupling && multiplicity) {
21
+ let tempCouplings = [];
22
+ const nbLinks = couplingPatterns.indexOf(multiplicity);
23
+ for (let i = 0; i < nbLinks; i++) {
24
+ newSignalAssignment++;
25
+ tempCouplings.push({
26
+ coupling,
27
+ atoms: [newSignalAssignment],
28
+ });
29
+ tempSignals.push(formatSignal(coupling, [newSignalAssignment], signalAssignment));
30
+ }
31
+ }
32
+ else {
33
+ newCouplings.push(jCoupling);
34
+ }
35
+ }
36
+ return newCouplings;
37
+ }, []);
38
+ return { newCouplings, tempSignals };
39
+ }
40
+ function formatSignal(coupling, newSignalAssignment, signalAssignment) {
41
+ return {
42
+ delta: 100000,
43
+ atoms: newSignalAssignment,
44
+ js: [
45
+ {
46
+ coupling,
47
+ atoms: signalAssignment,
48
+ },
49
+ ],
50
+ };
51
+ }
52
+ //# sourceMappingURL=addDummySignals.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"addDummySignals.js","sourceRoot":"","sources":["../../src/signals/addDummySignals.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAKjE,MAAM,UAAU,eAAe,CAAC,OAAsB;IACpD,IAAI,UAAU,GAAkB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;IAEpE,OAAO,CAAC,OAAO,CAAC,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QAC5B,MAAM,EAAE,EAAE,EAAE,UAAU,GAAG,EAAE,EAAE,KAAK,EAAE,gBAAgB,GAAG,CAAC,CAAC,CAAC,EAAE,GAAG,MAAM,CAAC;QAEtE,IAAI,EAAE,YAAY,EAAE,WAAW,EAAE,GAAG,cAAc,CAChD,UAAU,EACV,UAAU,EACV,gBAAgB,CACjB,CAAC;QAEF,IAAI,WAAW,CAAC,MAAM,GAAG,CAAC;YAAE,UAAU,CAAC,IAAI,CAAC,GAAG,WAAW,CAAC,CAAC;QAE5D,UAAU,CAAC,CAAC,CAAC,CAAC,EAAE,GAAG,YAAY,CAAC;QAChC,UAAU,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,gBAAgB,CAAC;IACzC,CAAC,CAAC,CAAC;IAEH,OAAO,UAAU,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC,CAAC;AACtD,CAAC;AAED,SAAS,cAAc,CACrB,UAAuB,EACvB,OAAsB,EACtB,gBAA0B;IAE1B,IAAI,mBAAmB,GAAG,OAAO,CAAC,MAAM,GAAG,CAAC,CAAC;IAC7C,IAAI,WAAW,GAAkB,EAAE,CAAC;IACpC,MAAM,YAAY,GAAG,UAAU,CAAC,MAAM,CACpC,CAAC,YAAY,EAAE,SAAS,EAAE,EAAE;QAC1B,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,YAAY,EAAE,QAAQ,EAAE,GAAG,SAAS,CAAC;QACzD,IAAI,KAAK,CAAC,MAAM,KAAK,CAAC,EAAE;YACtB,IAAI,QAAQ,IAAI,YAAY,EAAE;gBAC5B,IAAI,aAAa,GAAgB,EAAE,CAAC;gBACpC,MAAM,OAAO,GAAG,gBAAgB,CAAC,OAAO,CAAC,YAAY,CAAC,CAAC;gBACvD,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,EAAE,CAAC,EAAE,EAAE;oBAChC,mBAAmB,EAAE,CAAC;oBACtB,aAAa,CAAC,IAAI,CAAC;wBACjB,QAAQ;wBACR,KAAK,EAAE,CAAC,mBAAmB,CAAC;qBAC7B,CAAC,CAAC;oBACH,WAAW,CAAC,IAAI,CACd,YAAY,CAAC,QAAQ,EAAE,CAAC,mBAAmB,CAAC,EAAE,gBAAgB,CAAC,CAChE,CAAC;iBACH;aACF;iBAAM;gBACL,YAAY,CAAC,IAAI,CAAC,SAAS,CAAC,CAAC;aAC9B;SACF;QACD,OAAO,YAAY,CAAC;IACtB,CAAC,EACD,EAAE,CACH,CAAC;IACF,OAAO,EAAE,YAAY,EAAE,WAAW,EAAE,CAAC;AACvC,CAAC;AAED,SAAS,YAAY,CACnB,QAAgB,EAChB,mBAA6B,EAC7B,gBAA0B;IAE1B,OAAO;QACL,KAAK,EAAE,MAAM;QACb,KAAK,EAAE,mBAAmB;QAC1B,EAAE,EAAE;YACF;gBACE,QAAQ;gBACR,KAAK,EAAE,gBAAgB;aACxB;SACF;KACF,CAAC;AACJ,CAAC"}
@@ -1,57 +1,11 @@
1
- import { couplingPatterns } from '../constants/couplingPatterns';
1
+ import { addDummySignals } from './addDummySignals';
2
2
  import { signalsToXY } from './signalsToXY';
3
3
  /**
4
4
  * Create the xy object from an array of 1D signals.
5
5
  * @param signals Array of signals with assigned or unassigned couplings.
6
6
  */
7
7
  export function hackSignalsToXY(signals, options = {}) {
8
- let newSignals = JSON.parse(JSON.stringify(signals));
9
- signals.forEach((signal, s) => {
10
- const { js: jCouplings = [], atoms: signalAssignment = [s] } = signal;
11
- let { newCouplings, tempSignals } = checkCouplings(jCouplings, newSignals, signalAssignment);
12
- if (tempSignals.length > 0)
13
- newSignals.push(...tempSignals);
14
- newSignals[s].js = newCouplings;
15
- newSignals[s].atoms = signalAssignment;
16
- });
8
+ let newSignals = addDummySignals(signals);
17
9
  return signalsToXY(newSignals, options);
18
10
  }
19
- function checkCouplings(jCouplings, signals, signalAssignment) {
20
- let newSignalAssignment = signals.length - 1;
21
- let tempSignals = [];
22
- const newCouplings = jCouplings.reduce((newCouplings, jCoupling) => {
23
- const { atoms = [], multiplicity, coupling } = jCoupling;
24
- if (atoms.length === 0) {
25
- if (coupling && multiplicity) {
26
- let tempCouplings = [];
27
- const nbLinks = couplingPatterns.indexOf(multiplicity);
28
- for (let i = 0; i < nbLinks; i++) {
29
- newSignalAssignment++;
30
- tempCouplings.push({
31
- coupling,
32
- atoms: [newSignalAssignment],
33
- });
34
- tempSignals.push(formatSignal(coupling, [newSignalAssignment], signalAssignment));
35
- }
36
- }
37
- else {
38
- newCouplings.push(jCoupling);
39
- }
40
- }
41
- return newCouplings;
42
- }, []);
43
- return { newCouplings, tempSignals };
44
- }
45
- function formatSignal(coupling, newSignalAssignment, signalAssignment) {
46
- return {
47
- delta: 100000,
48
- atoms: newSignalAssignment,
49
- js: [
50
- {
51
- coupling,
52
- atoms: signalAssignment,
53
- },
54
- ],
55
- };
56
- }
57
11
  //# sourceMappingURL=hackSignalsToXY.js.map
@@ -1 +1 @@
1
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