react-cheminfo 0.65.0 → 0.66.0

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Files changed (237) hide show
  1. package/README.md +11 -6
  2. package/lib/i18n/core/chromeCatalog.d.ts +1 -1
  3. package/lib/i18n/core/chromeCatalog.d.ts.map +1 -1
  4. package/lib/ir/core/analysisSpectra.d.ts +23 -6
  5. package/lib/ir/core/analysisSpectra.d.ts.map +1 -1
  6. package/lib/ir/core/analysisSpectra.js.map +1 -1
  7. package/lib/ir/core/bandLabelPlan.d.ts.map +1 -1
  8. package/lib/ir/core/bandLabelPlan.js +11 -6
  9. package/lib/ir/core/bandLabelPlan.js.map +1 -1
  10. package/lib/ir/core/index.d.ts +13 -9
  11. package/lib/ir/core/index.d.ts.map +1 -1
  12. package/lib/ir/core/index.js +9 -6
  13. package/lib/ir/core/index.js.map +1 -1
  14. package/lib/ir/core/irBand.d.ts +45 -14
  15. package/lib/ir/core/irBand.d.ts.map +1 -1
  16. package/lib/ir/core/irBand.js +28 -6
  17. package/lib/ir/core/irBand.js.map +1 -1
  18. package/lib/ir/core/irCommands.d.ts +11 -0
  19. package/lib/ir/core/irCommands.d.ts.map +1 -1
  20. package/lib/ir/core/irCommands.js +11 -1
  21. package/lib/ir/core/irCommands.js.map +1 -1
  22. package/lib/ir/core/irDomain.d.ts +4 -3
  23. package/lib/ir/core/irDomain.d.ts.map +1 -1
  24. package/lib/ir/core/irDomain.js +10 -7
  25. package/lib/ir/core/irDomain.js.map +1 -1
  26. package/lib/ir/core/irFormat.d.ts +14 -2
  27. package/lib/ir/core/irFormat.d.ts.map +1 -1
  28. package/lib/ir/core/irFormat.js +33 -4
  29. package/lib/ir/core/irFormat.js.map +1 -1
  30. package/lib/ir/core/irMode.d.ts +35 -8
  31. package/lib/ir/core/irMode.d.ts.map +1 -1
  32. package/lib/ir/core/irMode.js +38 -10
  33. package/lib/ir/core/irMode.js.map +1 -1
  34. package/lib/ir/core/irReducer.d.ts +0 -28
  35. package/lib/ir/core/irReducer.d.ts.map +1 -1
  36. package/lib/ir/core/irReducer.js +1 -24
  37. package/lib/ir/core/irReducer.js.map +1 -1
  38. package/lib/ir/core/irSpectrum.d.ts +52 -26
  39. package/lib/ir/core/irSpectrum.d.ts.map +1 -1
  40. package/lib/ir/core/irSpectrum.js +21 -15
  41. package/lib/ir/core/irSpectrum.js.map +1 -1
  42. package/lib/ir/core/irState.d.ts +40 -2
  43. package/lib/ir/core/irState.d.ts.map +1 -1
  44. package/lib/ir/core/irState.js +38 -1
  45. package/lib/ir/core/irState.js.map +1 -1
  46. package/lib/ir/core/irTechnique.d.ts +94 -0
  47. package/lib/ir/core/irTechnique.d.ts.map +1 -0
  48. package/lib/ir/core/irTechnique.js +87 -0
  49. package/lib/ir/core/irTechnique.js.map +1 -0
  50. package/lib/ir/core/irTechniqueCommands.d.ts +26 -0
  51. package/lib/ir/core/irTechniqueCommands.d.ts.map +1 -0
  52. package/lib/ir/core/irTechniqueCommands.js +68 -0
  53. package/lib/ir/core/irTechniqueCommands.js.map +1 -0
  54. package/lib/ir/core/pickBands.d.ts +6 -5
  55. package/lib/ir/core/pickBands.d.ts.map +1 -1
  56. package/lib/ir/core/pickBands.js +49 -26
  57. package/lib/ir/core/pickBands.js.map +1 -1
  58. package/lib/ir/core/ramanBands.d.ts +30 -0
  59. package/lib/ir/core/ramanBands.d.ts.map +1 -0
  60. package/lib/ir/core/ramanBands.js +83 -0
  61. package/lib/ir/core/ramanBands.js.map +1 -0
  62. package/lib/ir/core/spectrumJcamp.d.ts +10 -5
  63. package/lib/ir/core/spectrumJcamp.d.ts.map +1 -1
  64. package/lib/ir/core/spectrumJcamp.js +63 -15
  65. package/lib/ir/core/spectrumJcamp.js.map +1 -1
  66. package/lib/ir/core/toIrSpectrum.d.ts.map +1 -1
  67. package/lib/ir/core/toIrSpectrum.js +17 -2
  68. package/lib/ir/core/toIrSpectrum.js.map +1 -1
  69. package/lib/ir/ui/BandRow.d.ts +30 -0
  70. package/lib/ir/ui/BandRow.d.ts.map +1 -0
  71. package/lib/ir/ui/BandRow.js +42 -0
  72. package/lib/ir/ui/BandRow.js.map +1 -0
  73. package/lib/ir/ui/BandsPanel.d.ts +4 -0
  74. package/lib/ir/ui/BandsPanel.d.ts.map +1 -1
  75. package/lib/ir/ui/BandsPanel.js +14 -59
  76. package/lib/ir/ui/BandsPanel.js.map +1 -1
  77. package/lib/ir/ui/IrAboutDialog.d.ts +7 -0
  78. package/lib/ir/ui/IrAboutDialog.d.ts.map +1 -1
  79. package/lib/ir/ui/IrAboutDialog.js +16 -3
  80. package/lib/ir/ui/IrAboutDialog.js.map +1 -1
  81. package/lib/ir/ui/IrCanvas.d.ts.map +1 -1
  82. package/lib/ir/ui/IrCanvas.js +2 -2
  83. package/lib/ir/ui/IrCanvas.js.map +1 -1
  84. package/lib/ir/ui/IrChart.d.ts +2 -1
  85. package/lib/ir/ui/IrChart.d.ts.map +1 -1
  86. package/lib/ir/ui/IrChart.js +18 -21
  87. package/lib/ir/ui/IrChart.js.map +1 -1
  88. package/lib/ir/ui/IrCommandProvider.d.ts +7 -0
  89. package/lib/ir/ui/IrCommandProvider.d.ts.map +1 -1
  90. package/lib/ir/ui/IrCommandProvider.js +2 -2
  91. package/lib/ir/ui/IrCommandProvider.js.map +1 -1
  92. package/lib/ir/ui/IrCommandTooltip.d.ts +7 -0
  93. package/lib/ir/ui/IrCommandTooltip.d.ts.map +1 -1
  94. package/lib/ir/ui/IrCommandTooltip.js +3 -2
  95. package/lib/ir/ui/IrCommandTooltip.js.map +1 -1
  96. package/lib/ir/ui/IrDocumentationDialog.d.ts +8 -1
  97. package/lib/ir/ui/IrDocumentationDialog.d.ts.map +1 -1
  98. package/lib/ir/ui/IrDocumentationDialog.js +30 -7
  99. package/lib/ir/ui/IrDocumentationDialog.js.map +1 -1
  100. package/lib/ir/ui/IrEditor.d.ts +3 -1
  101. package/lib/ir/ui/IrEditor.d.ts.map +1 -1
  102. package/lib/ir/ui/IrEditor.js +3 -20
  103. package/lib/ir/ui/IrEditor.js.map +1 -1
  104. package/lib/ir/ui/IrHeader.d.ts.map +1 -1
  105. package/lib/ir/ui/IrHeader.js +5 -1
  106. package/lib/ir/ui/IrHeader.js.map +1 -1
  107. package/lib/ir/ui/IrLogo.d.ts +11 -3
  108. package/lib/ir/ui/IrLogo.d.ts.map +1 -1
  109. package/lib/ir/ui/IrLogo.js +14 -5
  110. package/lib/ir/ui/IrLogo.js.map +1 -1
  111. package/lib/ir/ui/IrShell.d.ts.map +1 -1
  112. package/lib/ir/ui/IrShell.js +23 -56
  113. package/lib/ir/ui/IrShell.js.map +1 -1
  114. package/lib/ir/ui/IrStatusBar.d.ts +3 -2
  115. package/lib/ir/ui/IrStatusBar.d.ts.map +1 -1
  116. package/lib/ir/ui/IrStatusBar.js +14 -9
  117. package/lib/ir/ui/IrStatusBar.js.map +1 -1
  118. package/lib/ir/ui/IrToolbar.d.ts +3 -0
  119. package/lib/ir/ui/IrToolbar.d.ts.map +1 -1
  120. package/lib/ir/ui/IrToolbar.js +10 -3
  121. package/lib/ir/ui/IrToolbar.js.map +1 -1
  122. package/lib/ir/ui/IrTraces.d.ts +4 -1
  123. package/lib/ir/ui/IrTraces.d.ts.map +1 -1
  124. package/lib/ir/ui/IrTraces.js +2 -0
  125. package/lib/ir/ui/IrTraces.js.map +1 -1
  126. package/lib/ir/ui/RamanEditor.d.ts +46 -0
  127. package/lib/ir/ui/RamanEditor.d.ts.map +1 -0
  128. package/lib/ir/ui/RamanEditor.js +17 -0
  129. package/lib/ir/ui/RamanEditor.js.map +1 -0
  130. package/lib/ir/ui/SpectraPanel.d.ts.map +1 -1
  131. package/lib/ir/ui/SpectraPanel.js +2 -2
  132. package/lib/ir/ui/SpectraPanel.js.map +1 -1
  133. package/lib/ir/ui/SpectrumRow.d.ts +7 -0
  134. package/lib/ir/ui/SpectrumRow.d.ts.map +1 -1
  135. package/lib/ir/ui/SpectrumRow.js +4 -5
  136. package/lib/ir/ui/SpectrumRow.js.map +1 -1
  137. package/lib/ir/ui/VibrationalEditor.d.ts +48 -0
  138. package/lib/ir/ui/VibrationalEditor.d.ts.map +1 -0
  139. package/lib/ir/ui/VibrationalEditor.js +31 -0
  140. package/lib/ir/ui/VibrationalEditor.js.map +1 -0
  141. package/lib/ir/ui/bandsTsv.d.ts +19 -0
  142. package/lib/ir/ui/bandsTsv.d.ts.map +1 -0
  143. package/lib/ir/ui/bandsTsv.js +38 -0
  144. package/lib/ir/ui/bandsTsv.js.map +1 -0
  145. package/lib/ir/ui/irChartProps.d.ts +14 -4
  146. package/lib/ir/ui/irChartProps.d.ts.map +1 -1
  147. package/lib/ir/ui/irChartProps.js +3 -2
  148. package/lib/ir/ui/irChartProps.js.map +1 -1
  149. package/lib/ir/ui/irCommandContext.d.ts +8 -0
  150. package/lib/ir/ui/irCommandContext.d.ts.map +1 -1
  151. package/lib/ir/ui/irCommandContext.js +14 -3
  152. package/lib/ir/ui/irCommandContext.js.map +1 -1
  153. package/lib/ir/ui/useIrEditor.d.ts +3 -3
  154. package/lib/ir/ui/useIrEditor.d.ts.map +1 -1
  155. package/lib/ir/ui/useIrEditor.js +13 -4
  156. package/lib/ir/ui/useIrEditor.js.map +1 -1
  157. package/lib/ir/ui/useIrHandle.d.ts +14 -0
  158. package/lib/ir/ui/useIrHandle.d.ts.map +1 -0
  159. package/lib/ir/ui/useIrHandle.js +39 -0
  160. package/lib/ir/ui/useIrHandle.js.map +1 -0
  161. package/lib/ir/ui/useIrText.d.ts +40 -0
  162. package/lib/ir/ui/useIrText.d.ts.map +1 -0
  163. package/lib/ir/ui/useIrText.js +118 -0
  164. package/lib/ir/ui/useIrText.js.map +1 -0
  165. package/lib/ir/ui/useIrZoom.d.ts +7 -0
  166. package/lib/ir/ui/useIrZoom.d.ts.map +1 -1
  167. package/lib/ir/ui/useIrZoom.js +5 -4
  168. package/lib/ir/ui/useIrZoom.js.map +1 -1
  169. package/lib/ir/ui/useValueAxisZoom.d.ts +20 -0
  170. package/lib/ir/ui/useValueAxisZoom.d.ts.map +1 -0
  171. package/lib/ir/ui/useValueAxisZoom.js +54 -0
  172. package/lib/ir/ui/useValueAxisZoom.js.map +1 -0
  173. package/lib/ir.d.ts +3 -0
  174. package/lib/ir.d.ts.map +1 -1
  175. package/lib/ir.js +3 -0
  176. package/lib/ir.js.map +1 -1
  177. package/lib/locales/de.json +20 -1
  178. package/lib/locales/en.json +20 -1
  179. package/lib/locales/es.json +20 -1
  180. package/lib/locales/fr.json +20 -1
  181. package/lib/locales/it.json +20 -1
  182. package/lib/raman.d.ts +16 -0
  183. package/lib/raman.d.ts.map +1 -0
  184. package/lib/raman.js +12 -0
  185. package/lib/raman.js.map +1 -0
  186. package/package.json +2 -1
  187. package/src/ir/core/analysisSpectra.ts +26 -10
  188. package/src/ir/core/bandLabelPlan.ts +21 -10
  189. package/src/ir/core/index.ts +25 -5
  190. package/src/ir/core/irBand.ts +52 -14
  191. package/src/ir/core/irCommands.ts +15 -1
  192. package/src/ir/core/irDomain.ts +9 -7
  193. package/src/ir/core/irFormat.ts +39 -6
  194. package/src/ir/core/irMode.ts +42 -10
  195. package/src/ir/core/irReducer.ts +1 -49
  196. package/src/ir/core/irSpectrum.ts +59 -30
  197. package/src/ir/core/irState.ts +67 -2
  198. package/src/ir/core/irTechnique.ts +115 -0
  199. package/src/ir/core/irTechniqueCommands.ts +82 -0
  200. package/src/ir/core/pickBands.ts +63 -28
  201. package/src/ir/core/ramanBands.ts +105 -0
  202. package/src/ir/core/spectrumJcamp.ts +65 -16
  203. package/src/ir/core/toIrSpectrum.ts +20 -2
  204. package/src/ir/ui/BandRow.tsx +107 -0
  205. package/src/ir/ui/BandsPanel.tsx +32 -125
  206. package/src/ir/ui/IrAboutDialog.tsx +69 -28
  207. package/src/ir/ui/IrCanvas.tsx +2 -1
  208. package/src/ir/ui/IrChart.tsx +20 -24
  209. package/src/ir/ui/IrCommandProvider.tsx +10 -3
  210. package/src/ir/ui/IrCommandTooltip.tsx +11 -2
  211. package/src/ir/ui/IrDocumentationDialog.tsx +99 -55
  212. package/src/ir/ui/IrEditor.tsx +5 -36
  213. package/src/ir/ui/IrHeader.tsx +10 -3
  214. package/src/ir/ui/IrLogo.tsx +28 -9
  215. package/src/ir/ui/IrShell.tsx +27 -75
  216. package/src/ir/ui/IrStatusBar.tsx +17 -12
  217. package/src/ir/ui/IrToolbar.tsx +26 -15
  218. package/src/ir/ui/IrTraces.tsx +5 -1
  219. package/src/ir/ui/RamanEditor.tsx +53 -0
  220. package/src/ir/ui/SpectraPanel.tsx +2 -1
  221. package/src/ir/ui/SpectrumRow.tsx +14 -5
  222. package/src/ir/ui/VibrationalEditor.tsx +94 -0
  223. package/src/ir/ui/bandsTsv.ts +46 -0
  224. package/src/ir/ui/irChartProps.ts +14 -4
  225. package/src/ir/ui/irCommandContext.tsx +18 -3
  226. package/src/ir/ui/useIrEditor.ts +20 -8
  227. package/src/ir/ui/useIrHandle.ts +51 -0
  228. package/src/ir/ui/useIrText.ts +170 -0
  229. package/src/ir/ui/useIrZoom.ts +12 -3
  230. package/src/ir/ui/useValueAxisZoom.ts +67 -0
  231. package/src/ir.ts +3 -0
  232. package/src/locales/de.json +20 -1
  233. package/src/locales/en.json +20 -1
  234. package/src/locales/es.json +20 -1
  235. package/src/locales/fr.json +20 -1
  236. package/src/locales/it.json +20 -1
  237. package/src/raman.ts +19 -0
@@ -3,11 +3,12 @@
3
3
  *
4
4
  * Everything here is the two things that call needs and does not have: a
5
5
  * `MeasurementXY` built out of the arrays the viewer holds, and the decision to
6
- * pick on **absorbance** rather than on transmittance. That second one is the
7
- * only judgement in the file and it is not a preference — peak picking finds
8
- * maxima, and a band is a maximum in absorbance but a *minimum* in transmittance,
9
- * so picking on transmittance would return the flat baseline between the bands
10
- * and miss every band there is.
6
+ * pick an infrared spectrum on **absorbance** rather than on transmittance. That
7
+ * second one is the only judgement in the file and it is not a preference — peak
8
+ * picking finds maxima, and a band is a maximum in absorbance but a *minimum* in
9
+ * transmittance, so picking on transmittance would return the flat baseline
10
+ * between the bands and miss every band there is. A Raman spectrum is picked on
11
+ * its intensity, by `ramanBands`, with the same picker.
11
12
  */
12
13
  import type { IrBand } from './irBand.ts';
13
14
  import type { IrSpectrum } from './irSpectrum.ts';
@@ -1 +1 @@
1
- {"version":3,"file":"pickBands.d.ts","sourceRoot":"","sources":["../../../src/ir/core/pickBands.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;GAUG;AAMH,OAAO,KAAK,EAAE,MAAM,EAAkB,MAAM,aAAa,CAAC;AAC1D,OAAO,KAAK,EAAE,UAAU,EAAE,MAAM,iBAAiB,CAAC;AAElD,gCAAgC;AAChC,MAAM,WAAW,gBAAgB;IAC/B;;;OAGG;IACH,IAAI,CAAC,EAAE,MAAM,CAAC;IACd;;;OAGG;IACH,EAAE,CAAC,EAAE,MAAM,CAAC;IACZ;;;;;;;;OAQG;IACH,iBAAiB,CAAC,EAAE,MAAM,CAAC;IAC3B;;;;;;OAMG;IACH,YAAY,CAAC,EAAE,MAAM,CAAC;IACtB;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;CAChB;AAED;;;;;;;;;;;;;;;;;;GAkBG;AACH,wBAAgB,SAAS,CACvB,QAAQ,EAAE,UAAU,EACpB,OAAO,GAAE,gBAAqB,GAC7B,MAAM,EAAE,CAuCV"}
1
+ {"version":3,"file":"pickBands.d.ts","sourceRoot":"","sources":["../../../src/ir/core/pickBands.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;GAWG;AAMH,OAAO,KAAK,EAAE,MAAM,EAAkB,MAAM,aAAa,CAAC;AAE1D,OAAO,KAAK,EAAE,UAAU,EAAE,MAAM,iBAAiB,CAAC;AAIlD,gCAAgC;AAChC,MAAM,WAAW,gBAAgB;IAC/B;;;OAGG;IACH,IAAI,CAAC,EAAE,MAAM,CAAC;IACd;;;OAGG;IACH,EAAE,CAAC,EAAE,MAAM,CAAC;IACZ;;;;;;;;OAQG;IACH,iBAAiB,CAAC,EAAE,MAAM,CAAC;IAC3B;;;;;;OAMG;IACH,YAAY,CAAC,EAAE,MAAM,CAAC;IACtB;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;CAChB;AAED;;;;;;;;;;;;;;;;;;GAkBG;AACH,wBAAgB,SAAS,CACvB,QAAQ,EAAE,UAAU,EACpB,OAAO,GAAE,gBAAqB,GAC7B,MAAM,EAAE,CA2BV"}
@@ -3,14 +3,17 @@
3
3
  *
4
4
  * Everything here is the two things that call needs and does not have: a
5
5
  * `MeasurementXY` built out of the arrays the viewer holds, and the decision to
6
- * pick on **absorbance** rather than on transmittance. That second one is the
7
- * only judgement in the file and it is not a preference — peak picking finds
8
- * maxima, and a band is a maximum in absorbance but a *minimum* in transmittance,
9
- * so picking on transmittance would return the flat baseline between the bands
10
- * and miss every band there is.
6
+ * pick an infrared spectrum on **absorbance** rather than on transmittance. That
7
+ * second one is the only judgement in the file and it is not a preference — peak
8
+ * picking finds maxima, and a band is a maximum in absorbance but a *minimum* in
9
+ * transmittance, so picking on transmittance would return the flat baseline
10
+ * between the bands and miss every band there is. A Raman spectrum is picked on
11
+ * its intensity, by `ramanBands`, with the same picker.
11
12
  */
12
13
  import { autoPeakPicking } from 'ir-spectrum';
13
14
  import { xMaxValue, xMinValue } from 'ml-spectra-processing';
15
+ import { bandHeight } from "./irBand.js";
16
+ import { ramanBands } from "./ramanBands.js";
14
17
  /**
15
18
  * Pick the bands of one spectrum.
16
19
  *
@@ -34,20 +37,41 @@ export function pickBands(spectrum, options = {}) {
34
37
  const { from, to, minRelativeHeight = 0.02, minPeakWidth = 4, limit, } = options;
35
38
  if (spectrum.wavenumber.length < 2)
36
39
  return [];
37
- const picked = autoPeakPicking(measurementOf(spectrum), {
38
- // Absorbance, because a band is a maximum there and a minimum in the other.
39
- yVariable: 'a',
40
+ const picking = {
40
41
  minMaxRatio: minRelativeHeight,
41
42
  minPeakWidth,
42
43
  ...(from === undefined ? {} : { from }),
43
44
  ...(to === undefined ? {} : { to }),
44
- });
45
+ };
46
+ // A spectrum carrying an intensity is a Raman one; any other is infrared.
47
+ const bands = spectrum.intensity === undefined
48
+ ? infraredBands(spectrum, picking)
49
+ : ramanBands(spectrum, spectrum.intensity, picking);
50
+ const kept = limit === undefined || bands.length <= limit
51
+ ? bands
52
+ : bands.toSorted(byDescendingHeight).slice(0, limit);
53
+ return kept.toSorted(byAscendingWavenumber);
54
+ }
55
+ /**
56
+ * The bands of an infrared spectrum, picked on its absorbance.
57
+ * @param spectrum - The spectrum to pick from.
58
+ * @param picking - Where to pick, and how finely.
59
+ * @returns The bands, in the order they were found; none when the spectrum
60
+ * carries only one of its two axes, since the strength is read off the other.
61
+ */
62
+ function infraredBands(spectrum, picking) {
63
+ const { id, wavenumber, absorbance, transmittance } = spectrum;
64
+ if (absorbance === undefined || transmittance === undefined)
65
+ return [];
66
+ const picked = autoPeakPicking(measurementOf(wavenumber, absorbance, transmittance),
67
+ // Absorbance, because a band is a maximum there and a minimum in the other.
68
+ { yVariable: 'a', ...picking });
45
69
  const bands = [];
46
70
  for (const peak of picked) {
47
71
  if (!Number.isFinite(peak.wavenumber))
48
72
  continue;
49
73
  bands.push({
50
- spectrumId: spectrum.id,
74
+ spectrumId: id,
51
75
  wavenumber: peak.wavenumber,
52
76
  absorbance: peak.absorbance,
53
77
  // `ConvertedPeak.transmittance` is a fraction where the spectrum's own
@@ -57,10 +81,7 @@ export function pickBands(spectrum, options = {}) {
57
81
  strength: peak.kind,
58
82
  });
59
83
  }
60
- const kept = limit === undefined || bands.length <= limit
61
- ? bands
62
- : bands.toSorted(byDescendingAbsorbance).slice(0, limit);
63
- return kept.toSorted(byAscendingWavenumber);
84
+ return bands;
64
85
  }
65
86
  /**
66
87
  * The spectrum as `ir-spectrum` wants it.
@@ -69,17 +90,19 @@ export function pickBands(spectrum, options = {}) {
69
90
  * letter is worked out from: without them the conversion assumes a spectrum
70
91
  * running the full 0 to 100 percent, and every band of a shallow ATR trace that
71
92
  * never leaves the eighties comes back weak.
72
- * @param spectrum - The spectrum the viewer holds.
93
+ * @param wavenumber - The wavenumbers, ascending.
94
+ * @param absorbance - Absorbance at each.
95
+ * @param transmittance - Percent transmittance at each.
73
96
  * @returns A measurement carrying all three variables.
74
97
  */
75
- function measurementOf(spectrum) {
76
- const transmittance = {
98
+ function measurementOf(wavenumber, absorbance, transmittance) {
99
+ const percent = {
77
100
  label: 'Transmittance (%)',
78
101
  units: '%',
79
102
  symbol: 't',
80
- data: spectrum.transmittance,
81
- min: xMinValue(spectrum.transmittance),
82
- max: xMaxValue(spectrum.transmittance),
103
+ data: transmittance,
104
+ min: xMinValue(transmittance),
105
+ max: xMaxValue(transmittance),
83
106
  };
84
107
  return {
85
108
  variables: {
@@ -87,20 +110,20 @@ function measurementOf(spectrum) {
87
110
  label: 'Wavenumber',
88
111
  units: '1/cm',
89
112
  symbol: 'x',
90
- data: spectrum.wavenumber,
113
+ data: wavenumber,
91
114
  },
92
115
  // `y` is required of every measurement, and stands for whichever axis was
93
116
  // recorded. Nothing here reads it — the picking is told to use `a` and the
94
117
  // strength letter is read off `t` — so it carries the transmittance rather
95
118
  // than a third copy of anything.
96
- y: transmittance,
119
+ y: percent,
97
120
  a: {
98
121
  label: 'Absorbance',
99
122
  units: '',
100
123
  symbol: 'a',
101
- data: spectrum.absorbance,
124
+ data: absorbance,
102
125
  },
103
- t: transmittance,
126
+ t: percent,
104
127
  },
105
128
  };
106
129
  }
@@ -110,8 +133,8 @@ function measurementOf(spectrum) {
110
133
  * @param second - The other.
111
134
  * @returns The comparison.
112
135
  */
113
- function byDescendingAbsorbance(first, second) {
114
- return second.absorbance - first.absorbance;
136
+ function byDescendingHeight(first, second) {
137
+ return bandHeight(second) - bandHeight(first);
115
138
  }
116
139
  /**
117
140
  * Order two bands along the axis, lowest wavenumber first.
@@ -1 +1 @@
1
- {"version":3,"file":"pickBands.js","sourceRoot":"","sources":["../../../src/ir/core/pickBands.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;GAUG;AAGH,OAAO,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAC9C,OAAO,EAAE,SAAS,EAAE,SAAS,EAAE,MAAM,uBAAuB,CAAC;AA0C7D;;;;;;;;;;;;;;;;;;GAkBG;AACH,MAAM,UAAU,SAAS,CACvB,QAAoB,EACpB,UAA4B,EAAE;IAE9B,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,iBAAiB,GAAG,IAAI,EACxB,YAAY,GAAG,CAAC,EAChB,KAAK,GACN,GAAG,OAAO,CAAC;IACZ,IAAI,QAAQ,CAAC,UAAU,CAAC,MAAM,GAAG,CAAC;QAAE,OAAO,EAAE,CAAC;IAE9C,MAAM,MAAM,GAAG,eAAe,CAAC,aAAa,CAAC,QAAQ,CAAC,EAAE;QACtD,4EAA4E;QAC5E,SAAS,EAAE,GAAG;QACd,WAAW,EAAE,iBAAiB;QAC9B,YAAY;QACZ,GAAG,CAAC,IAAI,KAAK,SAAS,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,IAAI,EAAE,CAAC;QACvC,GAAG,CAAC,EAAE,KAAK,SAAS,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,CAAC;KACpC,CAAC,CAAC;IAEH,MAAM,KAAK,GAAa,EAAE,CAAC;IAC3B,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE,CAAC;QAC1B,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,IAAI,CAAC,UAAU,CAAC;YAAE,SAAS;QAChD,KAAK,CAAC,IAAI,CAAC;YACT,UAAU,EAAE,QAAQ,CAAC,EAAE;YACvB,UAAU,EAAE,IAAI,CAAC,UAAU;YAC3B,UAAU,EAAE,IAAI,CAAC,UAAU;YAC3B,uEAAuE;YACvE,yEAAyE;YACzE,qEAAqE;YACrE,aAAa,EAAE,IAAI,CAAC,aAAa,GAAG,GAAG;YACvC,QAAQ,EAAE,IAAI,CAAC,IAAsB;SACtC,CAAC,CAAC;IACL,CAAC;IAED,MAAM,IAAI,GACR,KAAK,KAAK,SAAS,IAAI,KAAK,CAAC,MAAM,IAAI,KAAK;QAC1C,CAAC,CAAC,KAAK;QACP,CAAC,CAAC,KAAK,CAAC,QAAQ,CAAC,sBAAsB,CAAC,CAAC,KAAK,CAAC,CAAC,EAAE,KAAK,CAAC,CAAC;IAC7D,OAAO,IAAI,CAAC,QAAQ,CAAC,qBAAqB,CAAC,CAAC;AAC9C,CAAC;AAED;;;;;;;;;GASG;AACH,SAAS,aAAa,CAAC,QAAoB;IACzC,MAAM,aAAa,GAAG;QACpB,KAAK,EAAE,mBAAmB;QAC1B,KAAK,EAAE,GAAG;QACV,MAAM,EAAE,GAAY;QACpB,IAAI,EAAE,QAAQ,CAAC,aAAa;QAC5B,GAAG,EAAE,SAAS,CAAC,QAAQ,CAAC,aAAa,CAAC;QACtC,GAAG,EAAE,SAAS,CAAC,QAAQ,CAAC,aAAa,CAAC;KACvC,CAAC;IACF,OAAO;QACL,SAAS,EAAE;YACT,CAAC,EAAE;gBACD,KAAK,EAAE,YAAY;gBACnB,KAAK,EAAE,MAAM;gBACb,MAAM,EAAE,GAAG;gBACX,IAAI,EAAE,QAAQ,CAAC,UAAU;aAC1B;YACD,0EAA0E;YAC1E,2EAA2E;YAC3E,2EAA2E;YAC3E,iCAAiC;YACjC,CAAC,EAAE,aAAa;YAChB,CAAC,EAAE;gBACD,KAAK,EAAE,YAAY;gBACnB,KAAK,EAAE,EAAE;gBACT,MAAM,EAAE,GAAG;gBACX,IAAI,EAAE,QAAQ,CAAC,UAAU;aAC1B;YACD,CAAC,EAAE,aAAa;SACjB;KACF,CAAC;AACJ,CAAC;AAED;;;;;GAKG;AACH,SAAS,sBAAsB,CAAC,KAAa,EAAE,MAAc;IAC3D,OAAO,MAAM,CAAC,UAAU,GAAG,KAAK,CAAC,UAAU,CAAC;AAC9C,CAAC;AAED;;;;;GAKG;AACH,SAAS,qBAAqB,CAAC,KAAa,EAAE,MAAc;IAC1D,OAAO,KAAK,CAAC,UAAU,GAAG,MAAM,CAAC,UAAU,CAAC;AAC9C,CAAC"}
1
+ {"version":3,"file":"pickBands.js","sourceRoot":"","sources":["../../../src/ir/core/pickBands.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;GAWG;AAGH,OAAO,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAC9C,OAAO,EAAE,SAAS,EAAE,SAAS,EAAE,MAAM,uBAAuB,CAAC;AAG7D,OAAO,EAAE,UAAU,EAAE,MAAM,aAAa,CAAC;AAGzC,OAAO,EAAE,UAAU,EAAE,MAAM,iBAAiB,CAAC;AAuC7C;;;;;;;;;;;;;;;;;;GAkBG;AACH,MAAM,UAAU,SAAS,CACvB,QAAoB,EACpB,UAA4B,EAAE;IAE9B,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,iBAAiB,GAAG,IAAI,EACxB,YAAY,GAAG,CAAC,EAChB,KAAK,GACN,GAAG,OAAO,CAAC;IACZ,IAAI,QAAQ,CAAC,UAAU,CAAC,MAAM,GAAG,CAAC;QAAE,OAAO,EAAE,CAAC;IAE9C,MAAM,OAAO,GAAuB;QAClC,WAAW,EAAE,iBAAiB;QAC9B,YAAY;QACZ,GAAG,CAAC,IAAI,KAAK,SAAS,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,IAAI,EAAE,CAAC;QACvC,GAAG,CAAC,EAAE,KAAK,SAAS,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,CAAC;KACpC,CAAC;IACF,0EAA0E;IAC1E,MAAM,KAAK,GACT,QAAQ,CAAC,SAAS,KAAK,SAAS;QAC9B,CAAC,CAAC,aAAa,CAAC,QAAQ,EAAE,OAAO,CAAC;QAClC,CAAC,CAAC,UAAU,CAAC,QAAQ,EAAE,QAAQ,CAAC,SAAS,EAAE,OAAO,CAAC,CAAC;IAExD,MAAM,IAAI,GACR,KAAK,KAAK,SAAS,IAAI,KAAK,CAAC,MAAM,IAAI,KAAK;QAC1C,CAAC,CAAC,KAAK;QACP,CAAC,CAAC,KAAK,CAAC,QAAQ,CAAC,kBAAkB,CAAC,CAAC,KAAK,CAAC,CAAC,EAAE,KAAK,CAAC,CAAC;IACzD,OAAO,IAAI,CAAC,QAAQ,CAAC,qBAAqB,CAAC,CAAC;AAC9C,CAAC;AAED;;;;;;GAMG;AACH,SAAS,aAAa,CACpB,QAAoB,EACpB,OAA2B;IAE3B,MAAM,EAAE,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,aAAa,EAAE,GAAG,QAAQ,CAAC;IAC/D,IAAI,UAAU,KAAK,SAAS,IAAI,aAAa,KAAK,SAAS;QAAE,OAAO,EAAE,CAAC;IAEvE,MAAM,MAAM,GAAG,eAAe,CAC5B,aAAa,CAAC,UAAU,EAAE,UAAU,EAAE,aAAa,CAAC;IACpD,4EAA4E;IAC5E,EAAE,SAAS,EAAE,GAAG,EAAE,GAAG,OAAO,EAAE,CAC/B,CAAC;IAEF,MAAM,KAAK,GAAa,EAAE,CAAC;IAC3B,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE,CAAC;QAC1B,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,IAAI,CAAC,UAAU,CAAC;YAAE,SAAS;QAChD,KAAK,CAAC,IAAI,CAAC;YACT,UAAU,EAAE,EAAE;YACd,UAAU,EAAE,IAAI,CAAC,UAAU;YAC3B,UAAU,EAAE,IAAI,CAAC,UAAU;YAC3B,uEAAuE;YACvE,yEAAyE;YACzE,qEAAqE;YACrE,aAAa,EAAE,IAAI,CAAC,aAAa,GAAG,GAAG;YACvC,QAAQ,EAAE,IAAI,CAAC,IAAsB;SACtC,CAAC,CAAC;IACL,CAAC;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED;;;;;;;;;;;GAWG;AACH,SAAS,aAAa,CACpB,UAAwB,EACxB,UAAwB,EACxB,aAA2B;IAE3B,MAAM,OAAO,GAAG;QACd,KAAK,EAAE,mBAAmB;QAC1B,KAAK,EAAE,GAAG;QACV,MAAM,EAAE,GAAY;QACpB,IAAI,EAAE,aAAa;QACnB,GAAG,EAAE,SAAS,CAAC,aAAa,CAAC;QAC7B,GAAG,EAAE,SAAS,CAAC,aAAa,CAAC;KAC9B,CAAC;IACF,OAAO;QACL,SAAS,EAAE;YACT,CAAC,EAAE;gBACD,KAAK,EAAE,YAAY;gBACnB,KAAK,EAAE,MAAM;gBACb,MAAM,EAAE,GAAG;gBACX,IAAI,EAAE,UAAU;aACjB;YACD,0EAA0E;YAC1E,2EAA2E;YAC3E,2EAA2E;YAC3E,iCAAiC;YACjC,CAAC,EAAE,OAAO;YACV,CAAC,EAAE;gBACD,KAAK,EAAE,YAAY;gBACnB,KAAK,EAAE,EAAE;gBACT,MAAM,EAAE,GAAG;gBACX,IAAI,EAAE,UAAU;aACjB;YACD,CAAC,EAAE,OAAO;SACX;KACF,CAAC;AACJ,CAAC;AAED;;;;;GAKG;AACH,SAAS,kBAAkB,CAAC,KAAa,EAAE,MAAc;IACvD,OAAO,UAAU,CAAC,MAAM,CAAC,GAAG,UAAU,CAAC,KAAK,CAAC,CAAC;AAChD,CAAC;AAED;;;;;GAKG;AACH,SAAS,qBAAqB,CAAC,KAAa,EAAE,MAAc;IAC1D,OAAO,KAAK,CAAC,UAAU,GAAG,MAAM,CAAC,UAAU,CAAC;AAC9C,CAAC"}
@@ -0,0 +1,30 @@
1
+ /**
2
+ * Finding the bands of a Raman spectrum, with the picker infrared bands are
3
+ * found with.
4
+ *
5
+ * `autoPeakPicking` from `ir-spectrum` is `common-spectrum`'s, which runs
6
+ * `ml-gsd` over whichever variable it is pointed at — the picker
7
+ * `raman-spectrum` itself exports — and converts each peak to absorbance and
8
+ * transmittance on top. A Raman band is a maximum of intensity, so the picker is
9
+ * pointed at the intensity and only where each peak sits is read back: the
10
+ * conversion speaks two axes a Raman spectrum does not have.
11
+ *
12
+ * The strength letter follows the rule `ir-spectrum` applies to transmittance,
13
+ * applied to intensity: where the band's top sits between the spectrum's own
14
+ * lowest and highest intensity — below a third weak, below two thirds medium,
15
+ * strong above.
16
+ */
17
+ import { autoPeakPicking } from 'ir-spectrum';
18
+ import type { IrBand } from './irBand.ts';
19
+ import type { IrSpectrum } from './irSpectrum.ts';
20
+ /** What the picker is asked, whichever technique it picks for. */
21
+ export type PeakPickingOptions = NonNullable<Parameters<typeof autoPeakPicking>[1]>;
22
+ /**
23
+ * The bands of a Raman spectrum, picked on its intensity.
24
+ * @param spectrum - The spectrum to pick from.
25
+ * @param intensity - Its intensity, which the bands are maxima of.
26
+ * @param picking - Where to pick, and how finely.
27
+ * @returns The bands, in the order they were found.
28
+ */
29
+ export declare function ramanBands(spectrum: IrSpectrum, intensity: Float64Array, picking: PeakPickingOptions): IrBand[];
30
+ //# sourceMappingURL=ramanBands.d.ts.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"ramanBands.d.ts","sourceRoot":"","sources":["../../../src/ir/core/ramanBands.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;GAeG;AAGH,OAAO,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAG9C,OAAO,KAAK,EAAE,MAAM,EAAkB,MAAM,aAAa,CAAC;AAC1D,OAAO,KAAK,EAAE,UAAU,EAAE,MAAM,iBAAiB,CAAC;AAElD,kEAAkE;AAClE,MAAM,MAAM,kBAAkB,GAAG,WAAW,CAC1C,UAAU,CAAC,OAAO,eAAe,CAAC,CAAC,CAAC,CAAC,CACtC,CAAC;AAEF;;;;;;GAMG;AACH,wBAAgB,UAAU,CACxB,QAAQ,EAAE,UAAU,EACpB,SAAS,EAAE,YAAY,EACvB,OAAO,EAAE,kBAAkB,GAC1B,MAAM,EAAE,CAsBV"}
@@ -0,0 +1,83 @@
1
+ /**
2
+ * Finding the bands of a Raman spectrum, with the picker infrared bands are
3
+ * found with.
4
+ *
5
+ * `autoPeakPicking` from `ir-spectrum` is `common-spectrum`'s, which runs
6
+ * `ml-gsd` over whichever variable it is pointed at — the picker
7
+ * `raman-spectrum` itself exports — and converts each peak to absorbance and
8
+ * transmittance on top. A Raman band is a maximum of intensity, so the picker is
9
+ * pointed at the intensity and only where each peak sits is read back: the
10
+ * conversion speaks two axes a Raman spectrum does not have.
11
+ *
12
+ * The strength letter follows the rule `ir-spectrum` applies to transmittance,
13
+ * applied to intensity: where the band's top sits between the spectrum's own
14
+ * lowest and highest intensity — below a third weak, below two thirds medium,
15
+ * strong above.
16
+ */
17
+ import { autoPeakPicking } from 'ir-spectrum';
18
+ import { xFindClosestIndex, xMinMaxValues } from 'ml-spectra-processing';
19
+ /**
20
+ * The bands of a Raman spectrum, picked on its intensity.
21
+ * @param spectrum - The spectrum to pick from.
22
+ * @param intensity - Its intensity, which the bands are maxima of.
23
+ * @param picking - Where to pick, and how finely.
24
+ * @returns The bands, in the order they were found.
25
+ */
26
+ export function ramanBands(spectrum, intensity, picking) {
27
+ const { id, wavenumber } = spectrum;
28
+ const picked = autoPeakPicking(measurementOf(wavenumber, intensity), {
29
+ ...picking,
30
+ yVariable: 'y',
31
+ });
32
+ const { min, max } = xMinMaxValues(intensity);
33
+ const bands = [];
34
+ for (const peak of picked) {
35
+ if (!Number.isFinite(peak.wavenumber))
36
+ continue;
37
+ // The peak sits on a sample, so its intensity is read off that sample.
38
+ const value = intensity[xFindClosestIndex(wavenumber, peak.wavenumber)];
39
+ if (value === undefined)
40
+ continue;
41
+ bands.push({
42
+ spectrumId: id,
43
+ wavenumber: peak.wavenumber,
44
+ intensity: value,
45
+ strength: strengthOf(value, min, max),
46
+ });
47
+ }
48
+ return bands;
49
+ }
50
+ /**
51
+ * How strong a band is, from where its top sits in the spectrum's range.
52
+ * @param value - The band's intensity.
53
+ * @param lowest - The spectrum's lowest intensity.
54
+ * @param highest - Its highest.
55
+ * @returns The letter a correlation table would use.
56
+ */
57
+ function strengthOf(value, lowest, highest) {
58
+ const position = (value - lowest) / (highest - lowest);
59
+ if (position < WEAK_BELOW)
60
+ return 'w';
61
+ if (position < MEDIUM_BELOW)
62
+ return 'm';
63
+ return 'S';
64
+ }
65
+ /** Below this fraction of the spectrum's range a band is weak. */
66
+ const WEAK_BELOW = 0.33;
67
+ /** Below this one it is medium, and strong from here up. */
68
+ const MEDIUM_BELOW = 0.66;
69
+ /**
70
+ * The spectrum as `ir-spectrum` wants it: the shifts, and the intensity as `y`.
71
+ * @param shift - The Raman shifts, ascending.
72
+ * @param intensity - The intensity at each.
73
+ * @returns The measurement.
74
+ */
75
+ function measurementOf(shift, intensity) {
76
+ return {
77
+ variables: {
78
+ x: { label: 'Raman shift', units: '1/cm', symbol: 'x', data: shift },
79
+ y: { label: 'Intensity', units: '', symbol: 'y', data: intensity },
80
+ },
81
+ };
82
+ }
83
+ //# sourceMappingURL=ramanBands.js.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"ramanBands.js","sourceRoot":"","sources":["../../../src/ir/core/ramanBands.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;GAeG;AAGH,OAAO,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAC9C,OAAO,EAAE,iBAAiB,EAAE,aAAa,EAAE,MAAM,uBAAuB,CAAC;AAUzE;;;;;;GAMG;AACH,MAAM,UAAU,UAAU,CACxB,QAAoB,EACpB,SAAuB,EACvB,OAA2B;IAE3B,MAAM,EAAE,EAAE,EAAE,UAAU,EAAE,GAAG,QAAQ,CAAC;IACpC,MAAM,MAAM,GAAG,eAAe,CAAC,aAAa,CAAC,UAAU,EAAE,SAAS,CAAC,EAAE;QACnE,GAAG,OAAO;QACV,SAAS,EAAE,GAAG;KACf,CAAC,CAAC;IACH,MAAM,EAAE,GAAG,EAAE,GAAG,EAAE,GAAG,aAAa,CAAC,SAAS,CAAC,CAAC;IAE9C,MAAM,KAAK,GAAa,EAAE,CAAC;IAC3B,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE,CAAC;QAC1B,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,IAAI,CAAC,UAAU,CAAC;YAAE,SAAS;QAChD,uEAAuE;QACvE,MAAM,KAAK,GAAG,SAAS,CAAC,iBAAiB,CAAC,UAAU,EAAE,IAAI,CAAC,UAAU,CAAC,CAAC,CAAC;QACxE,IAAI,KAAK,KAAK,SAAS;YAAE,SAAS;QAClC,KAAK,CAAC,IAAI,CAAC;YACT,UAAU,EAAE,EAAE;YACd,UAAU,EAAE,IAAI,CAAC,UAAU;YAC3B,SAAS,EAAE,KAAK;YAChB,QAAQ,EAAE,UAAU,CAAC,KAAK,EAAE,GAAG,EAAE,GAAG,CAAC;SACtC,CAAC,CAAC;IACL,CAAC;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED;;;;;;GAMG;AACH,SAAS,UAAU,CACjB,KAAa,EACb,MAAc,EACd,OAAe;IAEf,MAAM,QAAQ,GAAG,CAAC,KAAK,GAAG,MAAM,CAAC,GAAG,CAAC,OAAO,GAAG,MAAM,CAAC,CAAC;IACvD,IAAI,QAAQ,GAAG,UAAU;QAAE,OAAO,GAAG,CAAC;IACtC,IAAI,QAAQ,GAAG,YAAY;QAAE,OAAO,GAAG,CAAC;IACxC,OAAO,GAAG,CAAC;AACb,CAAC;AAED,kEAAkE;AAClE,MAAM,UAAU,GAAG,IAAI,CAAC;AAExB,4DAA4D;AAC5D,MAAM,YAAY,GAAG,IAAI,CAAC;AAE1B;;;;;GAKG;AACH,SAAS,aAAa,CACpB,KAAmB,EACnB,SAAuB;IAEvB,OAAO;QACL,SAAS,EAAE;YACT,CAAC,EAAE,EAAE,KAAK,EAAE,aAAa,EAAE,KAAK,EAAE,MAAM,EAAE,MAAM,EAAE,GAAG,EAAE,IAAI,EAAE,KAAK,EAAE;YACpE,CAAC,EAAE,EAAE,KAAK,EAAE,WAAW,EAAE,KAAK,EAAE,EAAE,EAAE,MAAM,EAAE,GAAG,EAAE,IAAI,EAAE,SAAS,EAAE;SACnE;KACF,CAAC;AACJ,CAAC"}
@@ -7,7 +7,8 @@
7
7
  * turned inside out, and a bare column of numbers leaves whoever opens it next
8
8
  * to guess which. `##YUNITS=` states it, and `ir-spectrum` reads it back and
9
9
  * derives the other axis from it, so a spectrum written here returns carrying
10
- * both.
10
+ * both. A Raman spectrum is written as its intensity, under a `##DATA TYPE=`
11
+ * that says it is Raman.
11
12
  *
12
13
  * The points are written as an `##PEAK TABLE=` of explicit `x y` pairs rather
13
14
  * than as a compressed `##XYDATA=` record. An XYDATA record states a first
@@ -21,8 +22,8 @@ import type { IrMode, IrSpectrum } from './irSpectrum.ts';
21
22
  export declare const JCAMP_EXTENSION = ".jdx";
22
23
  /** What a JCAMP-DX file is served as. */
23
24
  export declare const JCAMP_MIME_TYPE = "chemical/x-jcamp-dx";
24
- /** How the technique is named when the file that was read named nothing. */
25
- export declare const DEFAULT_DATA_TYPE = "INFRARED SPECTRUM";
25
+ /** The infrared data type, written when the file that was read named none. */
26
+ export declare const DEFAULT_DATA_TYPE: "INFRARED SPECTRUM";
26
27
  /**
27
28
  * Write one spectrum as a JCAMP-DX block.
28
29
  *
@@ -30,10 +31,13 @@ export declare const DEFAULT_DATA_TYPE = "INFRARED SPECTRUM";
30
31
  * which that was, and only otherwise the one being read. Writing what is on
31
32
  * screen instead would export a spectrum that had been through a logarithm it
32
33
  * was never measured with — and, where a band bottoms out at zero transmittance,
33
- * an absorbance of infinity that no reader can take back.
34
+ * an absorbance of infinity that no reader can take back. A spectrum carrying
35
+ * neither falls back on whichever axis it does carry, so a Raman spectrum is
36
+ * written as its intensity.
34
37
  * @param spectrum - The spectrum.
35
38
  * @param mode - The axis being read, used when the file named none.
36
39
  * @returns The block, `##TITLE=` through `##END=`.
40
+ * @throws {Error} When the spectrum carries no value axis at all.
37
41
  */
38
42
  export declare function irSpectrumToJcamp(spectrum: IrSpectrum, mode: IrMode): string;
39
43
  /**
@@ -51,7 +55,8 @@ export declare function irSpectrumToJcamp(spectrum: IrSpectrum, mode: IrMode): s
51
55
  * spectrum would have written.
52
56
  * @param spectra - The spectra, in the order the list holds them.
53
57
  * @param mode - The axis being read, used for a spectrum whose file named none.
54
- * @param title - What to call the file's own outer block.
58
+ * @param title - What to call the file's own outer block. Defaults to the
59
+ * count and the technique that reads `mode`: `2 infrared spectra`.
55
60
  * @returns The file.
56
61
  */
57
62
  export declare function irSpectraToJcamp(spectra: readonly IrSpectrum[], mode: IrMode, title?: string): string;
@@ -1 +1 @@
1
- {"version":3,"file":"spectrumJcamp.d.ts","sourceRoot":"","sources":["../../../src/ir/core/spectrumJcamp.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;;GAiBG;AAIH,OAAO,KAAK,EAAE,MAAM,EAAE,UAAU,EAAE,MAAM,iBAAiB,CAAC;AAE1D,uDAAuD;AACvD,eAAO,MAAM,eAAe,SAAS,CAAC;AAEtC,yCAAyC;AACzC,eAAO,MAAM,eAAe,wBAAwB,CAAC;AAErD,4EAA4E;AAC5E,eAAO,MAAM,iBAAiB,sBAAsB,CAAC;AAErD;;;;;;;;;;;GAWG;AACH,wBAAgB,iBAAiB,CAAC,QAAQ,EAAE,UAAU,EAAE,IAAI,EAAE,MAAM,GAAG,MAAM,CAQ5E;AAED;;;;;;;;;;;;;;;;;GAiBG;AACH,wBAAgB,gBAAgB,CAC9B,OAAO,EAAE,SAAS,UAAU,EAAE,EAC9B,IAAI,EAAE,MAAM,EACZ,KAAK,SAAuC,GAC3C,MAAM,CAeR"}
1
+ {"version":3,"file":"spectrumJcamp.d.ts","sourceRoot":"","sources":["../../../src/ir/core/spectrumJcamp.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;;;GAkBG;AAIH,OAAO,KAAK,EAAE,MAAM,EAAE,UAAU,EAAE,MAAM,iBAAiB,CAAC;AAG1D,uDAAuD;AACvD,eAAO,MAAM,eAAe,SAAS,CAAC;AAEtC,yCAAyC;AACzC,eAAO,MAAM,eAAe,wBAAwB,CAAC;AAErD,8EAA8E;AAC9E,eAAO,MAAM,iBAAiB,qBAAuC,CAAC;AAEtE;;;;;;;;;;;;;;GAcG;AACH,wBAAgB,iBAAiB,CAAC,QAAQ,EAAE,UAAU,EAAE,IAAI,EAAE,MAAM,GAAG,MAAM,CAU5E;AAED;;;;;;;;;;;;;;;;;;GAkBG;AACH,wBAAgB,gBAAgB,CAC9B,OAAO,EAAE,SAAS,UAAU,EAAE,EAC9B,IAAI,EAAE,MAAM,EACZ,KAAK,SAAgF,GACpF,MAAM,CAeR"}
@@ -7,7 +7,8 @@
7
7
  * turned inside out, and a bare column of numbers leaves whoever opens it next
8
8
  * to guess which. `##YUNITS=` states it, and `ir-spectrum` reads it back and
9
9
  * derives the other axis from it, so a spectrum written here returns carrying
10
- * both.
10
+ * both. A Raman spectrum is written as its intensity, under a `##DATA TYPE=`
11
+ * that says it is Raman.
11
12
  *
12
13
  * The points are written as an `##PEAK TABLE=` of explicit `x y` pairs rather
13
14
  * than as a compressed `##XYDATA=` record. An XYDATA record states a first
@@ -17,12 +18,13 @@
17
18
  * Explicit pairs round trip whatever the spacing.
18
19
  */
19
20
  import { fromJSON } from 'convert-to-jcamp';
21
+ import { IR_TECHNIQUE_RULES, irModeTechnique } from "./irTechnique.js";
20
22
  /** The extension a written spectrum is saved under. */
21
23
  export const JCAMP_EXTENSION = '.jdx';
22
24
  /** What a JCAMP-DX file is served as. */
23
25
  export const JCAMP_MIME_TYPE = 'chemical/x-jcamp-dx';
24
- /** How the technique is named when the file that was read named nothing. */
25
- export const DEFAULT_DATA_TYPE = 'INFRARED SPECTRUM';
26
+ /** The infrared data type, written when the file that was read named none. */
27
+ export const DEFAULT_DATA_TYPE = IR_TECHNIQUE_RULES.infrared.dataType;
26
28
  /**
27
29
  * Write one spectrum as a JCAMP-DX block.
28
30
  *
@@ -30,14 +32,20 @@ export const DEFAULT_DATA_TYPE = 'INFRARED SPECTRUM';
30
32
  * which that was, and only otherwise the one being read. Writing what is on
31
33
  * screen instead would export a spectrum that had been through a logarithm it
32
34
  * was never measured with — and, where a band bottoms out at zero transmittance,
33
- * an absorbance of infinity that no reader can take back.
35
+ * an absorbance of infinity that no reader can take back. A spectrum carrying
36
+ * neither falls back on whichever axis it does carry, so a Raman spectrum is
37
+ * written as its intensity.
34
38
  * @param spectrum - The spectrum.
35
39
  * @param mode - The axis being read, used when the file named none.
36
40
  * @returns The block, `##TITLE=` through `##END=`.
41
+ * @throws {Error} When the spectrum carries no value axis at all.
37
42
  */
38
43
  export function irSpectrumToJcamp(spectrum, mode) {
39
- const written = spectrum.origin.recorded ?? mode;
40
- const values = written === 'absorbance' ? spectrum.absorbance : spectrum.transmittance;
44
+ const written = writtenAxis(spectrum, mode);
45
+ const values = spectrum[written];
46
+ if (values === undefined) {
47
+ throw new Error(`${spectrum.name} carries no value axis to write.`);
48
+ }
41
49
  return fromJSON({ x: spectrum.wavenumber, y: values }, { info: infoRecords(spectrum, written), meta: metaRecords(spectrum) });
42
50
  }
43
51
  /**
@@ -55,10 +63,11 @@ export function irSpectrumToJcamp(spectrum, mode) {
55
63
  * spectrum would have written.
56
64
  * @param spectra - The spectra, in the order the list holds them.
57
65
  * @param mode - The axis being read, used for a spectrum whose file named none.
58
- * @param title - What to call the file's own outer block.
66
+ * @param title - What to call the file's own outer block. Defaults to the
67
+ * count and the technique that reads `mode`: `2 infrared spectra`.
59
68
  * @returns The file.
60
69
  */
61
- export function irSpectraToJcamp(spectra, mode, title = `${spectra.length} infrared spectra`) {
70
+ export function irSpectraToJcamp(spectra, mode, title = `${spectra.length} ${IR_TECHNIQUE_RULES[irModeTechnique(mode)].name} spectra`) {
62
71
  const only = spectra.length === 1 ? spectra[0] : undefined;
63
72
  if (only !== undefined)
64
73
  return irSpectrumToJcamp(only, mode);
@@ -74,6 +83,32 @@ ${blocks.join('\n')}
74
83
  ##END=
75
84
  `;
76
85
  }
86
+ /**
87
+ * Which axis of a spectrum is written.
88
+ * @param spectrum - The spectrum.
89
+ * @param mode - The axis being read.
90
+ * @returns The axis its file recorded, else the one being read, else the first
91
+ * it carries; `mode` when it carries none, which the caller refuses.
92
+ */
93
+ function writtenAxis(spectrum, mode) {
94
+ const { recorded } = spectrum.origin;
95
+ if (recorded !== undefined && spectrum[recorded] !== undefined) {
96
+ return recorded;
97
+ }
98
+ if (spectrum[mode] !== undefined)
99
+ return mode;
100
+ for (const axis of WRITTEN_AXES) {
101
+ if (spectrum[axis] !== undefined)
102
+ return axis;
103
+ }
104
+ return mode;
105
+ }
106
+ /** The axes a spectrum may carry, in the order one is looked for. */
107
+ const WRITTEN_AXES = [
108
+ 'transmittance',
109
+ 'absorbance',
110
+ 'intensity',
111
+ ];
77
112
  /**
78
113
  * The standard records of a block: what it is called, and what its axes are.
79
114
  * @param spectrum - The spectrum.
@@ -83,16 +118,29 @@ ${blocks.join('\n')}
83
118
  function infoRecords(spectrum, written) {
84
119
  return {
85
120
  title: recordValue(spectrum.name),
86
- // The technique as the file stated it, so a Raman spectrum that was opened
87
- // here is not written back out claiming to be infrared.
88
- dataType: technique(spectrum) ?? DEFAULT_DATA_TYPE,
121
+ // The technique as the file stated it, and otherwise the one the written
122
+ // axis belongs to, so a Raman spectrum is never written out claiming to be
123
+ // infrared.
124
+ dataType: technique(spectrum) ??
125
+ IR_TECHNIQUE_RULES[irModeTechnique(written)].dataType,
89
126
  xUnits: '1/CM',
90
- // Spelled the way `ir-spectrum` reads it: it takes the axis to be
91
- // transmittance when the label says `trans`, and to be a percentage rather
92
- // than a fraction when it carries a `%`.
93
- yUnits: written === 'absorbance' ? 'ABSORBANCE' : 'Transmittance (%)',
127
+ yUnits: Y_UNITS[written],
94
128
  };
95
129
  }
130
+ /**
131
+ * What each axis is called in `##YUNITS=`.
132
+ *
133
+ * Spelled the way `ir-spectrum` reads them: it takes the axis to be
134
+ * transmittance when the label says `trans`, and to be a percentage rather than
135
+ * a fraction when it carries a `%`. A Raman intensity has no unit of its own —
136
+ * counts on one instrument, a fraction of the strongest band on another — so it
137
+ * is named, as Raman instruments write it.
138
+ */
139
+ const Y_UNITS = {
140
+ transmittance: 'Transmittance (%)',
141
+ absorbance: 'ABSORBANCE',
142
+ intensity: 'INTENSITY',
143
+ };
96
144
  /**
97
145
  * The `$`-prefixed records of a block: the acquisition, as the file stated it.
98
146
  *
@@ -1 +1 @@
1
- {"version":3,"file":"spectrumJcamp.js","sourceRoot":"","sources":["../../../src/ir/core/spectrumJcamp.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;;GAiBG;AAEH,OAAO,EAAE,QAAQ,EAAE,MAAM,kBAAkB,CAAC;AAI5C,uDAAuD;AACvD,MAAM,CAAC,MAAM,eAAe,GAAG,MAAM,CAAC;AAEtC,yCAAyC;AACzC,MAAM,CAAC,MAAM,eAAe,GAAG,qBAAqB,CAAC;AAErD,4EAA4E;AAC5E,MAAM,CAAC,MAAM,iBAAiB,GAAG,mBAAmB,CAAC;AAErD;;;;;;;;;;;GAWG;AACH,MAAM,UAAU,iBAAiB,CAAC,QAAoB,EAAE,IAAY;IAClE,MAAM,OAAO,GAAG,QAAQ,CAAC,MAAM,CAAC,QAAQ,IAAI,IAAI,CAAC;IACjD,MAAM,MAAM,GACV,OAAO,KAAK,YAAY,CAAC,CAAC,CAAC,QAAQ,CAAC,UAAU,CAAC,CAAC,CAAC,QAAQ,CAAC,aAAa,CAAC;IAC1E,OAAO,QAAQ,CACb,EAAE,CAAC,EAAE,QAAQ,CAAC,UAAU,EAAE,CAAC,EAAE,MAAM,EAAE,EACrC,EAAE,IAAI,EAAE,WAAW,CAAC,QAAQ,EAAE,OAAO,CAAC,EAAE,IAAI,EAAE,WAAW,CAAC,QAAQ,CAAC,EAAE,CACtE,CAAC;AACJ,CAAC;AAED;;;;;;;;;;;;;;;;;GAiBG;AACH,MAAM,UAAU,gBAAgB,CAC9B,OAA8B,EAC9B,IAAY,EACZ,KAAK,GAAG,GAAG,OAAO,CAAC,MAAM,mBAAmB;IAE5C,MAAM,IAAI,GAAG,OAAO,CAAC,MAAM,KAAK,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,SAAS,CAAC;IAC3D,IAAI,IAAI,KAAK,SAAS;QAAE,OAAO,iBAAiB,CAAC,IAAI,EAAE,IAAI,CAAC,CAAC;IAE7D,MAAM,MAAM,GAAa,EAAE,CAAC;IAC5B,KAAK,MAAM,QAAQ,IAAI,OAAO,EAAE,CAAC;QAC/B,MAAM,CAAC,IAAI,CAAC,iBAAiB,CAAC,QAAQ,EAAE,IAAI,CAAC,CAAC,CAAC;IACjD,CAAC;IACD,OAAO,WAAW,WAAW,CAAC,KAAK,CAAC;;;WAG3B,MAAM,CAAC,MAAM;EACtB,MAAM,CAAC,IAAI,CAAC,IAAI,CAAC;;CAElB,CAAC;AACF,CAAC;AAED;;;;;GAKG;AACH,SAAS,WAAW,CAClB,QAAoB,EACpB,OAAe;IAEf,OAAO;QACL,KAAK,EAAE,WAAW,CAAC,QAAQ,CAAC,IAAI,CAAC;QACjC,2EAA2E;QAC3E,wDAAwD;QACxD,QAAQ,EAAE,SAAS,CAAC,QAAQ,CAAC,IAAI,iBAAiB;QAClD,MAAM,EAAE,MAAM;QACd,kEAAkE;QAClE,2EAA2E;QAC3E,yCAAyC;QACzC,MAAM,EAAE,OAAO,KAAK,YAAY,CAAC,CAAC,CAAC,YAAY,CAAC,CAAC,CAAC,mBAAmB;KACtE,CAAC;AACJ,CAAC;AAED;;;;;;;;;;GAUG;AACH,SAAS,WAAW,CAAC,QAAoB;IACvC,MAAM,OAAO,GAA2B,EAAE,CAAC;IAC3C,MAAM,MAAM,GAAG,QAAQ,CAAC,IAAI,EAAE,MAAM,IAAI,EAAE,CAAC;IAC3C,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE,CAAC;QAC3B,IAAI,KAAK,CAAC,KAAK,KAAK,SAAS;YAAE,SAAS;QACxC,OAAO,CAAC,SAAS,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,GAAG,WAAW,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC;IAC7D,CAAC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,iEAAiE;AACjE,MAAM,SAAS,GAAG,WAAW,CAAC;AAE9B;;;;GAIG;AACH,SAAS,SAAS,CAAC,QAAoB;IACrC,KAAK,MAAM,KAAK,IAAI,QAAQ,CAAC,IAAI,EAAE,MAAM,IAAI,EAAE,EAAE,CAAC;QAChD,IAAI,KAAK,CAAC,KAAK,KAAK,SAAS;YAAE,OAAO,WAAW,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC;IACjE,CAAC;IACD,OAAO,SAAS,CAAC;AACnB,CAAC;AAED;;;;;;;;GAQG;AACH,SAAS,SAAS,CAAC,KAAa;IAC9B,OAAO,KAAK,CAAC,UAAU,CAAC,SAAS,EAAE,GAAG,CAAC,CAAC;AAC1C,CAAC;AAED;;;;;;;;;GASG;AACH,SAAS,WAAW,CAAC,KAAa;IAChC,OAAO,KAAK,CAAC,UAAU,CAAC,MAAM,EAAE,GAAG,CAAC,CAAC,UAAU,CAAC,IAAI,EAAE,GAAG,CAAC,CAAC,IAAI,EAAE,CAAC;AACpE,CAAC"}
1
+ {"version":3,"file":"spectrumJcamp.js","sourceRoot":"","sources":["../../../src/ir/core/spectrumJcamp.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;;;;GAkBG;AAEH,OAAO,EAAE,QAAQ,EAAE,MAAM,kBAAkB,CAAC;AAG5C,OAAO,EAAE,kBAAkB,EAAE,eAAe,EAAE,MAAM,kBAAkB,CAAC;AAEvE,uDAAuD;AACvD,MAAM,CAAC,MAAM,eAAe,GAAG,MAAM,CAAC;AAEtC,yCAAyC;AACzC,MAAM,CAAC,MAAM,eAAe,GAAG,qBAAqB,CAAC;AAErD,8EAA8E;AAC9E,MAAM,CAAC,MAAM,iBAAiB,GAAG,kBAAkB,CAAC,QAAQ,CAAC,QAAQ,CAAC;AAEtE;;;;;;;;;;;;;;GAcG;AACH,MAAM,UAAU,iBAAiB,CAAC,QAAoB,EAAE,IAAY;IAClE,MAAM,OAAO,GAAG,WAAW,CAAC,QAAQ,EAAE,IAAI,CAAC,CAAC;IAC5C,MAAM,MAAM,GAAG,QAAQ,CAAC,OAAO,CAAC,CAAC;IACjC,IAAI,MAAM,KAAK,SAAS,EAAE,CAAC;QACzB,MAAM,IAAI,KAAK,CAAC,GAAG,QAAQ,CAAC,IAAI,kCAAkC,CAAC,CAAC;IACtE,CAAC;IACD,OAAO,QAAQ,CACb,EAAE,CAAC,EAAE,QAAQ,CAAC,UAAU,EAAE,CAAC,EAAE,MAAM,EAAE,EACrC,EAAE,IAAI,EAAE,WAAW,CAAC,QAAQ,EAAE,OAAO,CAAC,EAAE,IAAI,EAAE,WAAW,CAAC,QAAQ,CAAC,EAAE,CACtE,CAAC;AACJ,CAAC;AAED;;;;;;;;;;;;;;;;;;GAkBG;AACH,MAAM,UAAU,gBAAgB,CAC9B,OAA8B,EAC9B,IAAY,EACZ,KAAK,GAAG,GAAG,OAAO,CAAC,MAAM,IAAI,kBAAkB,CAAC,eAAe,CAAC,IAAI,CAAC,CAAC,CAAC,IAAI,UAAU;IAErF,MAAM,IAAI,GAAG,OAAO,CAAC,MAAM,KAAK,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,SAAS,CAAC;IAC3D,IAAI,IAAI,KAAK,SAAS;QAAE,OAAO,iBAAiB,CAAC,IAAI,EAAE,IAAI,CAAC,CAAC;IAE7D,MAAM,MAAM,GAAa,EAAE,CAAC;IAC5B,KAAK,MAAM,QAAQ,IAAI,OAAO,EAAE,CAAC;QAC/B,MAAM,CAAC,IAAI,CAAC,iBAAiB,CAAC,QAAQ,EAAE,IAAI,CAAC,CAAC,CAAC;IACjD,CAAC;IACD,OAAO,WAAW,WAAW,CAAC,KAAK,CAAC;;;WAG3B,MAAM,CAAC,MAAM;EACtB,MAAM,CAAC,IAAI,CAAC,IAAI,CAAC;;CAElB,CAAC;AACF,CAAC;AAED;;;;;;GAMG;AACH,SAAS,WAAW,CAAC,QAAoB,EAAE,IAAY;IACrD,MAAM,EAAE,QAAQ,EAAE,GAAG,QAAQ,CAAC,MAAM,CAAC;IACrC,IAAI,QAAQ,KAAK,SAAS,IAAI,QAAQ,CAAC,QAAQ,CAAC,KAAK,SAAS,EAAE,CAAC;QAC/D,OAAO,QAAQ,CAAC;IAClB,CAAC;IACD,IAAI,QAAQ,CAAC,IAAI,CAAC,KAAK,SAAS;QAAE,OAAO,IAAI,CAAC;IAC9C,KAAK,MAAM,IAAI,IAAI,YAAY,EAAE,CAAC;QAChC,IAAI,QAAQ,CAAC,IAAI,CAAC,KAAK,SAAS;YAAE,OAAO,IAAI,CAAC;IAChD,CAAC;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AAED,qEAAqE;AACrE,MAAM,YAAY,GAAsB;IACtC,eAAe;IACf,YAAY;IACZ,WAAW;CACZ,CAAC;AAEF;;;;;GAKG;AACH,SAAS,WAAW,CAClB,QAAoB,EACpB,OAAe;IAEf,OAAO;QACL,KAAK,EAAE,WAAW,CAAC,QAAQ,CAAC,IAAI,CAAC;QACjC,yEAAyE;QACzE,2EAA2E;QAC3E,YAAY;QACZ,QAAQ,EACN,SAAS,CAAC,QAAQ,CAAC;YACnB,kBAAkB,CAAC,eAAe,CAAC,OAAO,CAAC,CAAC,CAAC,QAAQ;QACvD,MAAM,EAAE,MAAM;QACd,MAAM,EAAE,OAAO,CAAC,OAAO,CAAC;KACzB,CAAC;AACJ,CAAC;AAED;;;;;;;;GAQG;AACH,MAAM,OAAO,GAA2B;IACtC,aAAa,EAAE,mBAAmB;IAClC,UAAU,EAAE,YAAY;IACxB,SAAS,EAAE,WAAW;CACvB,CAAC;AAEF;;;;;;;;;;GAUG;AACH,SAAS,WAAW,CAAC,QAAoB;IACvC,MAAM,OAAO,GAA2B,EAAE,CAAC;IAC3C,MAAM,MAAM,GAAG,QAAQ,CAAC,IAAI,EAAE,MAAM,IAAI,EAAE,CAAC;IAC3C,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE,CAAC;QAC3B,IAAI,KAAK,CAAC,KAAK,KAAK,SAAS;YAAE,SAAS;QACxC,OAAO,CAAC,SAAS,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,GAAG,WAAW,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC;IAC7D,CAAC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,iEAAiE;AACjE,MAAM,SAAS,GAAG,WAAW,CAAC;AAE9B;;;;GAIG;AACH,SAAS,SAAS,CAAC,QAAoB;IACrC,KAAK,MAAM,KAAK,IAAI,QAAQ,CAAC,IAAI,EAAE,MAAM,IAAI,EAAE,EAAE,CAAC;QAChD,IAAI,KAAK,CAAC,KAAK,KAAK,SAAS;YAAE,OAAO,WAAW,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC;IACjE,CAAC;IACD,OAAO,SAAS,CAAC;AACnB,CAAC;AAED;;;;;;;;GAQG;AACH,SAAS,SAAS,CAAC,KAAa;IAC9B,OAAO,KAAK,CAAC,UAAU,CAAC,SAAS,EAAE,GAAG,CAAC,CAAC;AAC1C,CAAC;AAED;;;;;;;;;GASG;AACH,SAAS,WAAW,CAAC,KAAa;IAChC,OAAO,KAAK,CAAC,UAAU,CAAC,MAAM,EAAE,GAAG,CAAC,CAAC,UAAU,CAAC,IAAI,EAAE,GAAG,CAAC,CAAC,IAAI,EAAE,CAAC;AACpE,CAAC"}
@@ -1 +1 @@
1
- {"version":3,"file":"toIrSpectrum.d.ts","sourceRoot":"","sources":["../../../src/ir/core/toIrSpectrum.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAIH,OAAO,KAAK,EAAE,gBAAgB,EAAE,MAAM,sBAAsB,CAAC;AAC7D,OAAO,KAAK,EAAE,UAAU,EAAE,MAAM,iBAAiB,CAAC;AAElD,yEAAyE;AACzE,MAAM,WAAW,mBAAmB;IAClC;;;OAGG;IACH,EAAE,CAAC,EAAE,MAAM,CAAC;IACZ;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;IACf;;;;OAIG;IACH,KAAK,CAAC,EAAE,SAAS,MAAM,EAAE,CAAC;IAC1B;;;OAGG;IACH,IAAI,CAAC,EAAE,MAAM,CAAC;IACd;;;OAGG;IACH,OAAO,CAAC,EAAE,OAAO,CAAC;CACnB;AAED;;;;;GAKG;AACH,wBAAgB,YAAY,CAC1B,MAAM,EAAE,gBAAgB,EACxB,OAAO,GAAE,mBAAwB,GAChC,UAAU,CAmBZ;AAED;;;;;;;;;;GAUG;AACH,wBAAgB,WAAW,CACzB,MAAM,EAAE,SAAS,gBAAgB,EAAE,EACnC,OAAO,GAAE,IAAI,CAAC,mBAAmB,EAAE,OAAO,GAAG,SAAS,CAAM,GAC3D,UAAU,EAAE,CAad"}
1
+ {"version":3,"file":"toIrSpectrum.d.ts","sourceRoot":"","sources":["../../../src/ir/core/toIrSpectrum.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAIH,OAAO,KAAK,EAAE,gBAAgB,EAAE,MAAM,sBAAsB,CAAC;AAC7D,OAAO,KAAK,EAAE,UAAU,EAAE,MAAM,iBAAiB,CAAC;AAElD,yEAAyE;AACzE,MAAM,WAAW,mBAAmB;IAClC;;;OAGG;IACH,EAAE,CAAC,EAAE,MAAM,CAAC;IACZ;;;OAGG;IACH,KAAK,CAAC,EAAE,MAAM,CAAC;IACf;;;;OAIG;IACH,KAAK,CAAC,EAAE,SAAS,MAAM,EAAE,CAAC;IAC1B;;;OAGG;IACH,IAAI,CAAC,EAAE,MAAM,CAAC;IACd;;;OAGG;IACH,OAAO,CAAC,EAAE,OAAO,CAAC;CACnB;AAED;;;;;GAKG;AACH,wBAAgB,YAAY,CAC1B,MAAM,EAAE,gBAAgB,EACxB,OAAO,GAAE,mBAAwB,GAChC,UAAU,CAkBZ;AAED;;;;;;;;;;GAUG;AACH,wBAAgB,WAAW,CACzB,MAAM,EAAE,SAAS,gBAAgB,EAAE,EACnC,OAAO,GAAE,IAAI,CAAC,mBAAmB,EAAE,OAAO,GAAG,SAAS,CAAM,GAC3D,UAAU,EAAE,CAad"}
@@ -21,8 +21,7 @@ export function toIrSpectrum(loaded, options = {}) {
21
21
  name: name ?? loaded.name ?? loaded.origin.fileName ?? 'spectrum',
22
22
  color,
23
23
  wavenumber: loaded.wavenumber,
24
- absorbance: loaded.absorbance,
25
- transmittance: loaded.transmittance,
24
+ ...valueAxes(loaded),
26
25
  meta: loaded.meta,
27
26
  origin: loaded.origin,
28
27
  visible,
@@ -53,4 +52,20 @@ export function toIrSpectra(loaded, options = {}) {
53
52
  }
54
53
  return spectra;
55
54
  }
55
+ /**
56
+ * The value axes a loaded spectrum carries, and only those.
57
+ *
58
+ * An absent axis is an absent key, never a key holding `undefined`: the two
59
+ * read the same in a debugger and differently in every structural comparison.
60
+ * @param loaded - What the reader produced.
61
+ * @returns Its absorbance and transmittance, or its intensity.
62
+ */
63
+ function valueAxes(loaded) {
64
+ const { absorbance, transmittance, intensity } = loaded;
65
+ return {
66
+ ...(absorbance === undefined ? {} : { absorbance }),
67
+ ...(transmittance === undefined ? {} : { transmittance }),
68
+ ...(intensity === undefined ? {} : { intensity }),
69
+ };
70
+ }
56
71
  //# sourceMappingURL=toIrSpectrum.js.map
@@ -1 +1 @@
1
- {"version":3,"file":"toIrSpectrum.js","sourceRoot":"","sources":["../../../src/ir/core/toIrSpectrum.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,EAAE,iBAAiB,EAAE,MAAM,mCAAmC,CAAC;AAmCtE;;;;;GAKG;AACH,MAAM,UAAU,YAAY,CAC1B,MAAwB,EACxB,UAA+B,EAAE;IAEjC,MAAM,EACJ,EAAE,GAAG,MAAM,CAAC,UAAU,EAAE,EACxB,KAAK,GAAG,EAAE,EACV,IAAI,EACJ,OAAO,GAAG,IAAI,GACf,GAAG,OAAO,CAAC;IACZ,MAAM,KAAK,GAAG,OAAO,CAAC,KAAK,IAAI,iBAAiB,CAAC,KAAK,CAAC,CAAC;IACxD,OAAO;QACL,EAAE;QACF,IAAI,EAAE,IAAI,IAAI,MAAM,CAAC,IAAI,IAAI,MAAM,CAAC,MAAM,CAAC,QAAQ,IAAI,UAAU;QACjE,KAAK;QACL,UAAU,EAAE,MAAM,CAAC,UAAU;QAC7B,UAAU,EAAE,MAAM,CAAC,UAAU;QAC7B,aAAa,EAAE,MAAM,CAAC,aAAa;QACnC,IAAI,EAAE,MAAM,CAAC,IAAI;QACjB,MAAM,EAAE,MAAM,CAAC,MAAM;QACrB,OAAO;KACR,CAAC;AACJ,CAAC;AAED;;;;;;;;;;GAUG;AACH,MAAM,UAAU,WAAW,CACzB,MAAmC,EACnC,UAA0D,EAAE;IAE5D,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,OAAO,EAAE,GAAG,OAAO,CAAC;IACxC,MAAM,MAAM,GAAG,CAAC,GAAG,KAAK,CAAC,CAAC;IAC1B,MAAM,OAAO,GAAiB,EAAE,CAAC;IACjC,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE,CAAC;QAC3B,MAAM,QAAQ,GAAG,YAAY,CAAC,KAAK,EAAE;YACnC,KAAK,EAAE,MAAM;YACb,GAAG,CAAC,OAAO,KAAK,SAAS,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,OAAO,EAAE,CAAC;SAC9C,CAAC,CAAC;QACH,MAAM,CAAC,IAAI,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC;QAC5B,OAAO,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;IACzB,CAAC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
1
+ {"version":3,"file":"toIrSpectrum.js","sourceRoot":"","sources":["../../../src/ir/core/toIrSpectrum.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,EAAE,iBAAiB,EAAE,MAAM,mCAAmC,CAAC;AAmCtE;;;;;GAKG;AACH,MAAM,UAAU,YAAY,CAC1B,MAAwB,EACxB,UAA+B,EAAE;IAEjC,MAAM,EACJ,EAAE,GAAG,MAAM,CAAC,UAAU,EAAE,EACxB,KAAK,GAAG,EAAE,EACV,IAAI,EACJ,OAAO,GAAG,IAAI,GACf,GAAG,OAAO,CAAC;IACZ,MAAM,KAAK,GAAG,OAAO,CAAC,KAAK,IAAI,iBAAiB,CAAC,KAAK,CAAC,CAAC;IACxD,OAAO;QACL,EAAE;QACF,IAAI,EAAE,IAAI,IAAI,MAAM,CAAC,IAAI,IAAI,MAAM,CAAC,MAAM,CAAC,QAAQ,IAAI,UAAU;QACjE,KAAK;QACL,UAAU,EAAE,MAAM,CAAC,UAAU;QAC7B,GAAG,SAAS,CAAC,MAAM,CAAC;QACpB,IAAI,EAAE,MAAM,CAAC,IAAI;QACjB,MAAM,EAAE,MAAM,CAAC,MAAM;QACrB,OAAO;KACR,CAAC;AACJ,CAAC;AAED;;;;;;;;;;GAUG;AACH,MAAM,UAAU,WAAW,CACzB,MAAmC,EACnC,UAA0D,EAAE;IAE5D,MAAM,EAAE,KAAK,GAAG,EAAE,EAAE,OAAO,EAAE,GAAG,OAAO,CAAC;IACxC,MAAM,MAAM,GAAG,CAAC,GAAG,KAAK,CAAC,CAAC;IAC1B,MAAM,OAAO,GAAiB,EAAE,CAAC;IACjC,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE,CAAC;QAC3B,MAAM,QAAQ,GAAG,YAAY,CAAC,KAAK,EAAE;YACnC,KAAK,EAAE,MAAM;YACb,GAAG,CAAC,OAAO,KAAK,SAAS,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,OAAO,EAAE,CAAC;SAC9C,CAAC,CAAC;QACH,MAAM,CAAC,IAAI,CAAC,QAAQ,CAAC,KAAK,CAAC,CAAC;QAC5B,OAAO,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;IACzB,CAAC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED;;;;;;;GAOG;AACH,SAAS,SAAS,CAChB,MAAwB;IAExB,MAAM,EAAE,UAAU,EAAE,aAAa,EAAE,SAAS,EAAE,GAAG,MAAM,CAAC;IACxD,OAAO;QACL,GAAG,CAAC,UAAU,KAAK,SAAS,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,UAAU,EAAE,CAAC;QACnD,GAAG,CAAC,aAAa,KAAK,SAAS,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,aAAa,EAAE,CAAC;QACzD,GAAG,CAAC,SAAS,KAAK,SAAS,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,SAAS,EAAE,CAAC;KAClD,CAAC;AACJ,CAAC"}
@@ -0,0 +1,30 @@
1
+ import type { AssignedBand } from '../core/assignBands.ts';
2
+ import type { IrBand } from '../core/irBand.ts';
3
+ import type { IrMode } from '../core/irSpectrum.ts';
4
+ export interface BandRowProps {
5
+ /** The band and everything it might be. */
6
+ entry: AssignedBand;
7
+ /** Which value axis is being read. */
8
+ mode: IrMode;
9
+ /** Whether the row has a column for what the band could be. */
10
+ assignments: boolean;
11
+ /** Whether the pointer is on this band, here or on the chart. */
12
+ lit: boolean;
13
+ /**
14
+ * Told when the pointer arrives on this row, and when it leaves.
15
+ * @default undefined
16
+ */
17
+ onHighlight?: (band: IrBand | null) => void;
18
+ }
19
+ /**
20
+ * One band: where it is, how strong, and every vibration it could be.
21
+ *
22
+ * The candidates are written as one line rather than a list, so a strong band
23
+ * with four of them stays one row of the table and the wavenumbers keep reading
24
+ * down the column. The `title` carries them again with each one's note, which is
25
+ * where the reason to prefer one lives.
26
+ * @param props - Component props.
27
+ * @returns The row.
28
+ */
29
+ export declare function BandRow(props: BandRowProps): import("react").JSX.Element;
30
+ //# sourceMappingURL=BandRow.d.ts.map
@@ -0,0 +1 @@
1
+ {"version":3,"file":"BandRow.d.ts","sourceRoot":"","sources":["../../../src/ir/ui/BandRow.tsx"],"names":[],"mappings":"AAMA,OAAO,KAAK,EAAE,YAAY,EAAE,MAAM,wBAAwB,CAAC;AAC3D,OAAO,KAAK,EAAE,MAAM,EAAE,MAAM,mBAAmB,CAAC;AAGhD,OAAO,KAAK,EAAE,MAAM,EAAE,MAAM,uBAAuB,CAAC;AAEpD,MAAM,WAAW,YAAY;IAC3B,2CAA2C;IAC3C,KAAK,EAAE,YAAY,CAAC;IACpB,sCAAsC;IACtC,IAAI,EAAE,MAAM,CAAC;IACb,+DAA+D;IAC/D,WAAW,EAAE,OAAO,CAAC;IACrB,iEAAiE;IACjE,GAAG,EAAE,OAAO,CAAC;IACb;;;OAGG;IACH,WAAW,CAAC,EAAE,CAAC,IAAI,EAAE,MAAM,GAAG,IAAI,KAAK,IAAI,CAAC;CAC7C;AAED;;;;;;;;;GASG;AACH,wBAAgB,OAAO,CAAC,KAAK,EAAE,YAAY,+BAoB1C"}
@@ -0,0 +1,42 @@
1
+ import { jsx as _jsx, jsxs as _jsxs } from "react/jsx-runtime";
2
+ import { Icon } from '@blueprintjs/core';
3
+ import { panelCellStyle, panelNumberCellStyle, } from "../../panel/core/panelStyles.js";
4
+ import { bandValue } from "../core/irBand.js";
5
+ import { formatIrValue, formatWavenumber } from "../core/irFormat.js";
6
+ /**
7
+ * One band: where it is, how strong, and every vibration it could be.
8
+ *
9
+ * The candidates are written as one line rather than a list, so a strong band
10
+ * with four of them stays one row of the table and the wavenumbers keep reading
11
+ * down the column. The `title` carries them again with each one's note, which is
12
+ * where the reason to prefer one lives.
13
+ * @param props - Component props.
14
+ * @returns The row.
15
+ */
16
+ export function BandRow(props) {
17
+ const { entry, mode, assignments, lit, onHighlight } = props;
18
+ const { band } = entry;
19
+ return (_jsxs("tr", { style: lit ? litRowStyle : undefined, onPointerEnter: () => onHighlight?.(band), onPointerLeave: () => onHighlight?.(null), children: [_jsx("td", { style: panelNumberCellStyle, children: formatWavenumber(band.wavenumber) }), _jsx("td", { style: panelCellStyle, title: STRENGTH_TITLES[band.strength], children: band.strength }), _jsx("td", { style: panelNumberCellStyle, children: formatIrValue(bandValue(band, mode) ?? Number.NaN, mode) }), assignments ? _jsx(CandidatesCell, { entry: entry }) : null] }));
20
+ }
21
+ /**
22
+ * What a band could be: the narrowest candidate, and how many more there are.
23
+ * @param props - Component props.
24
+ * @returns The cell.
25
+ */
26
+ function CandidatesCell(props) {
27
+ const { candidates } = props.entry;
28
+ const detail = candidates
29
+ .map((candidate) => candidate.note === undefined
30
+ ? `${candidate.group} ${candidate.vibration}`
31
+ : `${candidate.group} ${candidate.vibration} — ${candidate.note}`)
32
+ .join('\n');
33
+ return (_jsx("td", { style: panelCellStyle, title: detail, children: candidates.length === 0 ? (_jsx("span", { style: { opacity: 0.5 }, children: "\u2014" })) : (_jsxs("span", { style: { whiteSpace: 'normal' }, children: [candidates[0]?.group, " ", candidates[0]?.vibration, candidates.length > 1 ? (_jsxs("span", { style: { opacity: 0.6 }, children: [' ', _jsx(Icon, { icon: "more", size: 10 }), " ", candidates.length - 1, " more"] })) : null] })) }));
34
+ }
35
+ /** What each strength letter means, for the column that shows only the letter. */
36
+ const STRENGTH_TITLES = {
37
+ w: 'weak, relative to this spectrum',
38
+ m: 'medium, relative to this spectrum',
39
+ S: 'strong, relative to this spectrum',
40
+ };
41
+ const litRowStyle = { background: '#fff3e0' };
42
+ //# sourceMappingURL=BandRow.js.map