nmr-processing 7.4.2 → 8.1.0

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Files changed (97) hide show
  1. package/lib/assignment/getAssignments.d.ts +6 -8
  2. package/lib/assignment/getAssignments.js +1 -1
  3. package/lib/assignment/getAssignments.js.map +1 -1
  4. package/lib/assignment/utils/getAssignment/buildAssignments.js +5 -0
  5. package/lib/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
  6. package/lib/assignment/utils/getAssignment/checkIDs.js +5 -9
  7. package/lib/assignment/utils/getAssignment/checkIDs.js.map +1 -1
  8. package/lib/assignment/utils/getAssignment/formatData.js +30 -3
  9. package/lib/assignment/utils/getAssignment/formatData.js.map +1 -1
  10. package/lib/assignment/utils/getAssignment/partialScore.js +1 -1
  11. package/lib/assignment/utils/getAssignment/partialScore.js.map +1 -1
  12. package/lib/databases/getDatabase.d.ts +6 -1
  13. package/lib/databases/getDatabase.js +13 -3
  14. package/lib/databases/getDatabase.js.map +1 -1
  15. package/lib/index.d.ts +2 -2
  16. package/lib/index.js +1 -1
  17. package/lib/index.js.map +1 -1
  18. package/lib/peaks/NMRPeak1D.d.ts +0 -1
  19. package/lib/peaks/solventSuppression.d.ts +3 -0
  20. package/lib/peaks/solventSuppression.js +147 -0
  21. package/lib/peaks/solventSuppression.js.map +1 -0
  22. package/lib/peaks/util/jAnalyzer.d.ts +1 -1
  23. package/lib/prediction/predictAllSpectra.d.ts +22 -4
  24. package/lib/prediction/predictAllSpectra.js +102 -16
  25. package/lib/prediction/predictAllSpectra.js.map +1 -1
  26. package/lib/ranges/rangesToXY.js +27 -3
  27. package/lib/ranges/rangesToXY.js.map +1 -1
  28. package/lib/signals/addDummySignals.d.ts +2 -0
  29. package/lib/signals/addDummySignals.js +56 -0
  30. package/lib/signals/addDummySignals.js.map +1 -0
  31. package/lib/signals/hackSignalsToXY.js +2 -48
  32. package/lib/signals/hackSignalsToXY.js.map +1 -1
  33. package/lib/signals/simulation/simulate1D.d.ts +1 -39
  34. package/lib/signals/simulation/simulate1D.js +13 -240
  35. package/lib/signals/simulation/simulate1D.js.map +1 -1
  36. package/lib/signals/simulation/simulateXYPeaks.d.ts +47 -0
  37. package/lib/signals/simulation/simulateXYPeaks.js +246 -0
  38. package/lib/signals/simulation/simulateXYPeaks.js.map +1 -0
  39. package/lib/utilities/getFrequency.d.ts +1 -1
  40. package/lib/utilities/getFrequency.js +4 -4
  41. package/lib/utilities/getFrequency.js.map +1 -1
  42. package/lib/xyz/NMRSignal2D.d.ts +3 -3
  43. package/lib-esm/assignment/getAssignments.js +1 -1
  44. package/lib-esm/assignment/getAssignments.js.map +1 -1
  45. package/lib-esm/assignment/utils/getAssignment/buildAssignments.js +5 -0
  46. package/lib-esm/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
  47. package/lib-esm/assignment/utils/getAssignment/checkIDs.js +5 -9
  48. package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map +1 -1
  49. package/lib-esm/assignment/utils/getAssignment/formatData.js +30 -3
  50. package/lib-esm/assignment/utils/getAssignment/formatData.js.map +1 -1
  51. package/lib-esm/assignment/utils/getAssignment/partialScore.js +1 -1
  52. package/lib-esm/assignment/utils/getAssignment/partialScore.js.map +1 -1
  53. package/lib-esm/databases/getDatabase.js +13 -3
  54. package/lib-esm/databases/getDatabase.js.map +1 -1
  55. package/lib-esm/index.js +1 -1
  56. package/lib-esm/index.js.map +1 -1
  57. package/lib-esm/peaks/solventSuppression.js +140 -0
  58. package/lib-esm/peaks/solventSuppression.js.map +1 -0
  59. package/lib-esm/prediction/predictAllSpectra.js +102 -16
  60. package/lib-esm/prediction/predictAllSpectra.js.map +1 -1
  61. package/lib-esm/ranges/rangesToXY.js +27 -3
  62. package/lib-esm/ranges/rangesToXY.js.map +1 -1
  63. package/lib-esm/signals/addDummySignals.js +52 -0
  64. package/lib-esm/signals/addDummySignals.js.map +1 -0
  65. package/lib-esm/signals/hackSignalsToXY.js +2 -48
  66. package/lib-esm/signals/hackSignalsToXY.js.map +1 -1
  67. package/lib-esm/signals/simulation/simulate1D.js +14 -238
  68. package/lib-esm/signals/simulation/simulate1D.js.map +1 -1
  69. package/lib-esm/signals/simulation/simulateXYPeaks.js +239 -0
  70. package/lib-esm/signals/simulation/simulateXYPeaks.js.map +1 -0
  71. package/lib-esm/utilities/getFrequency.js +1 -1
  72. package/lib-esm/utilities/getFrequency.js.map +1 -1
  73. package/package.json +14 -12
  74. package/src/assignment/getAssignments.ts +8 -9
  75. package/src/assignment/utils/getAssignment/buildAssignments.ts +6 -0
  76. package/src/assignment/utils/getAssignment/checkIDs.ts +8 -8
  77. package/src/assignment/utils/getAssignment/formatData.ts +39 -3
  78. package/src/assignment/utils/getAssignment/partialScore.ts +2 -2
  79. package/src/databases/getDatabase.ts +19 -2
  80. package/src/index.ts +2 -2
  81. package/src/peaks/NMRPeak1D.ts +0 -1
  82. package/src/peaks/solventSuppression.ts +186 -0
  83. package/src/peaks/util/jAnalyzer.ts +1 -1
  84. package/src/prediction/predictAllSpectra.ts +151 -14
  85. package/src/ranges/rangesToXY.ts +33 -4
  86. package/src/signals/addDummySignals.ts +77 -0
  87. package/src/signals/hackSignalsToXY.ts +2 -72
  88. package/src/signals/simulation/simulate1D.ts +14 -319
  89. package/src/signals/simulation/simulateXYPeaks.ts +332 -0
  90. package/src/utilities/getFrequency.ts +1 -1
  91. package/src/xyz/NMRSignal2D.ts +3 -3
  92. package/lib/constants/gyromagneticRatio.d.ts +0 -6
  93. package/lib/constants/gyromagneticRatio.js +0 -26
  94. package/lib/constants/gyromagneticRatio.js.map +0 -1
  95. package/lib-esm/constants/gyromagneticRatio.js +0 -23
  96. package/lib-esm/constants/gyromagneticRatio.js.map +0 -1
  97. package/src/constants/gyromagneticRatio.ts +0 -49
package/lib/constants/gyromagneticRatio.d.ts DELETED
@@ -1,6 +0,0 @@
1
- export declare type Nuclei = '1H' | '2H' | '3H' | '3He' | '7Li' | '13C' | '14N' | '15N' | '17O' | '19F' | '23Na' | '27Al' | '29Si' | '31P' | '57Fe' | '63Cu' | '67Zn' | '129Xe';
2
- declare type GyromagneticRatio = {
3
- [key in Nuclei]: number;
4
- };
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- export declare const gyromagneticRatio: GyromagneticRatio;
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- export {};
package/lib/constants/gyromagneticRatio.js DELETED
@@ -1,26 +0,0 @@
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- "use strict";
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- // sources:
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- // https://en.wikipedia.org/wiki/Gyromagnetic_ratio
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- Object.defineProperty(exports, "__esModule", { value: true });
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- exports.gyromagneticRatio = void 0;
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- exports.gyromagneticRatio = {
7
- '1H': 267.52218744e6,
8
- '2H': 41.065e6,
9
- '3H': 285.3508e6,
10
- '3He': -203.789e6,
11
- '7Li': 103.962e6,
12
- '13C': 67.28284e6,
13
- '14N': 19.331e6,
14
- '15N': -27.116e6,
15
- '17O': -36.264e6,
16
- '19F': 251.662e6,
17
- '23Na': 70.761e6,
18
- '27Al': 69.763e6,
19
- '29Si': -53.19e6,
20
- '31P': 108.291e6,
21
- '57Fe': 8.681e6,
22
- '63Cu': 71.118e6,
23
- '67Zn': 16.767e6,
24
- '129Xe': -73.997e6,
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- };
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- //# sourceMappingURL=gyromagneticRatio.js.map
package/lib/constants/gyromagneticRatio.js.map DELETED
@@ -1 +0,0 @@
1
- {"version":3,"file":"gyromagneticRatio.js","sourceRoot":"","sources":["../../src/constants/gyromagneticRatio.ts"],"names":[],"mappings":";AAAA,WAAW;AACX,mDAAmD;;;AA4BtC,QAAA,iBAAiB,GAAsB;IAClD,IAAI,EAAE,cAAc;IACpB,IAAI,EAAE,QAAQ;IACd,IAAI,EAAE,UAAU;IAChB,KAAK,EAAE,CAAC,SAAS;IACjB,KAAK,EAAE,SAAS;IAChB,KAAK,EAAE,UAAU;IACjB,KAAK,EAAE,QAAQ;IACf,KAAK,EAAE,CAAC,QAAQ;IAChB,KAAK,EAAE,CAAC,QAAQ;IAChB,KAAK,EAAE,SAAS;IAChB,MAAM,EAAE,QAAQ;IAChB,MAAM,EAAE,QAAQ;IAChB,MAAM,EAAE,CAAC,OAAO;IAChB,KAAK,EAAE,SAAS;IAChB,MAAM,EAAE,OAAO;IACf,MAAM,EAAE,QAAQ;IAChB,MAAM,EAAE,QAAQ;IAChB,OAAO,EAAE,CAAC,QAAQ;CACnB,CAAC"}
package/lib-esm/constants/gyromagneticRatio.js DELETED
@@ -1,23 +0,0 @@
1
- // sources:
2
- // https://en.wikipedia.org/wiki/Gyromagnetic_ratio
3
- export const gyromagneticRatio = {
4
- '1H': 267.52218744e6,
5
- '2H': 41.065e6,
6
- '3H': 285.3508e6,
7
- '3He': -203.789e6,
8
- '7Li': 103.962e6,
9
- '13C': 67.28284e6,
10
- '14N': 19.331e6,
11
- '15N': -27.116e6,
12
- '17O': -36.264e6,
13
- '19F': 251.662e6,
14
- '23Na': 70.761e6,
15
- '27Al': 69.763e6,
16
- '29Si': -53.19e6,
17
- '31P': 108.291e6,
18
- '57Fe': 8.681e6,
19
- '63Cu': 71.118e6,
20
- '67Zn': 16.767e6,
21
- '129Xe': -73.997e6,
22
- };
23
- //# sourceMappingURL=gyromagneticRatio.js.map
package/lib-esm/constants/gyromagneticRatio.js.map DELETED
@@ -1 +0,0 @@
1
- {"version":3,"file":"gyromagneticRatio.js","sourceRoot":"","sources":["../../src/constants/gyromagneticRatio.ts"],"names":[],"mappings":"AAAA,WAAW;AACX,mDAAmD;AA4BnD,MAAM,CAAC,MAAM,iBAAiB,GAAsB;IAClD,IAAI,EAAE,cAAc;IACpB,IAAI,EAAE,QAAQ;IACd,IAAI,EAAE,UAAU;IAChB,KAAK,EAAE,CAAC,SAAS;IACjB,KAAK,EAAE,SAAS;IAChB,KAAK,EAAE,UAAU;IACjB,KAAK,EAAE,QAAQ;IACf,KAAK,EAAE,CAAC,QAAQ;IAChB,KAAK,EAAE,CAAC,QAAQ;IAChB,KAAK,EAAE,SAAS;IAChB,MAAM,EAAE,QAAQ;IAChB,MAAM,EAAE,QAAQ;IAChB,MAAM,EAAE,CAAC,OAAO;IAChB,KAAK,EAAE,SAAS;IAChB,MAAM,EAAE,OAAO;IACf,MAAM,EAAE,QAAQ;IAChB,MAAM,EAAE,QAAQ;IAChB,OAAO,EAAE,CAAC,QAAQ;CACnB,CAAC"}
package/src/constants/gyromagneticRatio.ts DELETED
@@ -1,49 +0,0 @@
1
- // sources:
2
- // https://en.wikipedia.org/wiki/Gyromagnetic_ratio
3
-
4
- // TODO: #13 can we have a better source and more digits ? @jwist
5
-
6
- export type Nuclei =
7
- | '1H'
8
- | '2H'
9
- | '3H'
10
- | '3He'
11
- | '7Li'
12
- | '13C'
13
- | '14N'
14
- | '15N'
15
- | '17O'
16
- | '19F'
17
- | '23Na'
18
- | '27Al'
19
- | '29Si'
20
- | '31P'
21
- | '57Fe'
22
- | '63Cu'
23
- | '67Zn'
24
- | '129Xe';
25
-
26
- type GyromagneticRatio = {
27
- [key in Nuclei]: number;
28
- };
29
-
30
- export const gyromagneticRatio: GyromagneticRatio = {
31
- '1H': 267.52218744e6,
32
- '2H': 41.065e6,
33
- '3H': 285.3508e6,
34
- '3He': -203.789e6,
35
- '7Li': 103.962e6,
36
- '13C': 67.28284e6,
37
- '14N': 19.331e6,
38
- '15N': -27.116e6,
39
- '17O': -36.264e6,
40
- '19F': 251.662e6,
41
- '23Na': 70.761e6,
42
- '27Al': 69.763e6,
43
- '29Si': -53.19e6,
44
- '31P': 108.291e6,
45
- '57Fe': 8.681e6,
46
- '63Cu': 71.118e6,
47
- '67Zn': 16.767e6,
48
- '129Xe': -73.997e6,
49
- };