nmr-processing 9.0.0 → 9.0.2-pre.1660221022
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.
- package/lib/peaks/peaksToRanges.js +12 -14
- package/lib/peaks/peaksToRanges.js.map +1 -1
- package/lib/peaks/peaksToXY.d.ts +10 -0
- package/lib/peaks/peaksToXY.js +20 -4
- package/lib/peaks/peaksToXY.js.map +1 -1
- package/lib/peaks/util/convertWidth.d.ts +2 -1
- package/lib/peaks/util/convertWidth.js +4 -4
- package/lib/peaks/util/convertWidth.js.map +1 -1
- package/lib/peaks/util/convertWidthToHz.d.ts +3 -1
- package/lib/peaks/util/convertWidthToHz.js +2 -2
- package/lib/peaks/util/convertWidthToHz.js.map +1 -1
- package/lib/peaks/util/convertWidthToPPM.d.ts +2 -1
- package/lib/peaks/util/convertWidthToPPM.js +2 -2
- package/lib/peaks/util/convertWidthToPPM.js.map +1 -1
- package/lib/signals/utils/jAnalyzer.js +2 -1
- package/lib/signals/utils/jAnalyzer.js.map +1 -1
- package/lib/xy/xyAutoPeaksPicking.js +4 -5
- package/lib/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib/xy/xyPeaksOptimization.d.ts +7 -1
- package/lib/xy/xyPeaksOptimization.js +9 -1
- package/lib/xy/xyPeaksOptimization.js.map +1 -1
- package/lib/xyz/xyzJResAnalyzer.js +2 -1
- package/lib/xyz/xyzJResAnalyzer.js.map +1 -1
- package/lib-esm/peaks/peaksToRanges.js +12 -14
- package/lib-esm/peaks/peaksToRanges.js.map +1 -1
- package/lib-esm/peaks/peaksToXY.js +20 -4
- package/lib-esm/peaks/peaksToXY.js.map +1 -1
- package/lib-esm/peaks/util/convertWidth.js +4 -4
- package/lib-esm/peaks/util/convertWidth.js.map +1 -1
- package/lib-esm/peaks/util/convertWidthToHz.js +2 -2
- package/lib-esm/peaks/util/convertWidthToHz.js.map +1 -1
- package/lib-esm/peaks/util/convertWidthToPPM.js +2 -2
- package/lib-esm/peaks/util/convertWidthToPPM.js.map +1 -1
- package/lib-esm/signals/utils/jAnalyzer.js +2 -1
- package/lib-esm/signals/utils/jAnalyzer.js.map +1 -1
- package/lib-esm/xy/xyAutoPeaksPicking.js +4 -5
- package/lib-esm/xy/xyAutoPeaksPicking.js.map +1 -1
- package/lib-esm/xy/xyPeaksOptimization.js +9 -1
- package/lib-esm/xy/xyPeaksOptimization.js.map +1 -1
- package/lib-esm/xyz/xyzJResAnalyzer.js +2 -1
- package/lib-esm/xyz/xyzJResAnalyzer.js.map +1 -1
- package/package.json +3 -3
- package/src/peaks/peaksToRanges.ts +12 -16
- package/src/peaks/peaksToXY.ts +37 -4
- package/src/peaks/util/convertWidth.ts +11 -4
- package/src/peaks/util/convertWidthToHz.ts +5 -3
- package/src/peaks/util/convertWidthToPPM.ts +3 -2
- package/src/signals/utils/jAnalyzer.ts +2 -1
- package/src/xy/xyAutoPeaksPicking.ts +10 -9
- package/src/xy/xyPeaksOptimization.ts +17 -2
- package/src/xyz/xyzJResAnalyzer.ts +2 -1
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@@ -1 +1 @@
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1
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-
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1
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+
{"version":3,"file":"peaksToRanges.js","sourceRoot":"","sources":["../../src/peaks/peaksToRanges.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,aAAa,EAAE,MAAM,uBAAuB,CAAC;AAEtD,OAAO,EAAE,UAAU,EAAE,MAAM,4BAA4B,CAAC;AAExD,OAAO,SAAS,MAAM,4BAA4B,CAAC;AAqEnD,SAAS,8BAA8B,CACrC,MAAoB;IAEpB,uBAAuB;IACvB,mEAAmE;IACnE,IAAI,CAAC,MAAM,CAAC,IAAI;QAAE,MAAM,IAAI,KAAK,CAAC,oCAAoC,CAAC,CAAC;IACxE,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,qCAAqC,CAAC,CAAC;IAC1E,IAAI,CAAC,MAAM,CAAC,WAAW,EAAE;QACvB,MAAM,IAAI,KAAK,CAAC,2CAA2C,CAAC,CAAC;KAC9D;AACH,CAAC;AAED,MAAM,YAAY,GAAG,CACnB,IAAqB,EACrB,SAAiB,EACjB,OAAe,EACD,EAAE;IAChB,OAAO;QACL,KAAK,EAAE,GAAG;QACV,OAAO,EAAE,CAAC;QACV,IAAI,EAAE,QAAQ;QACd,MAAM,EAAE,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,KAAK,GAAG,SAAS;QACvC,KAAK,EAAE,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,KAAK,GAAG,SAAS;QACtC,OAAO,EAAE,SAAS;QAClB,OAAO;QACP,YAAY,EAAE;YACZ,IAAI,EAAE,IAAI,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,GAAG,CAAC,CAAC,GAAG,SAAS;YAC3C,EAAE,EAAE,IAAI,CAAC,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,GAAG,CAAC,CAAC,GAAG,SAAS;YACzC,KAAK,EAAE,CAAC;SACT;QACD,KAAK,EAAE;YACL;gBACE,CAAC,EAAE,IAAI,CAAC,CAAC;gBACT,SAAS,EAAE,IAAI,CAAC,CAAC;gBACjB,KAAK,EAAE,IAAI,CAAC,KAAK;aAClB;SACF;KACF,CAAC;AACJ,CAAC,CAAC;AACF;;GAEG;AAEH,MAAM,UAAU,aAAa,CAC3B,IAAY,EACZ,QAA2B,EAC3B,UAAgC,EAAE;IAElC,IAAI,EACF,cAAc,GAAG,GAAG,EACpB,iBAAiB,GAAG,IAAI,EACxB,KAAK,GAAG,GAAG,EACX,OAAO,GAAG,IAAI,EACd,YAAY,GAAG,KAAK,EACpB,SAAS,GAAG,GAAG,EACf,gBAAgB,GAAG,EAAE,EACrB,SAAS,GAAG,KAAK,EACjB,OAAO,GAAG,IAAI,GACf,GAAG,OAAO,CAAC;IAEZ,IAAI,aAAa,GAAG;QAClB,cAAc;QACd,YAAY;QACZ,gBAAgB;QAChB,SAAS;QACT,OAAO;KACR,CAAC;IAEF,IAAI,QAAQ,CAAC,MAAM,KAAK,CAAC;QAAE,OAAO,EAAE,CAAC;IAErC,IAAI,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE;QACzB,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,OAAO,EAAE,CAAC;QAC1B,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,CAAC,OAAO,EAAE,CAAC;KAC3B;IAED,IAAI,OAAO,GAAG,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE,aAAa,CAAC,CAAC;IAC3D,IAAI,KAAK,EAAE;QACT,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACvC,IAAI,IAAI,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,YAAY,CAAC,KAAK,CAAC,GAAG,KAAK,EAAE;gBACnD,OAAO,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;aACtB;SACF;KACF;IAED,IAAI,OAAO,EAAE;QACX,IAAI,GAAG,EAAE,GAAG,CAAC;QACb,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACvC,OAAO,CAAC,CAAC,CAAC,GAAG,SAAS,CAAC,cAAc,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC;YAClD,IAAI,MAAM,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;YACxB,IACE,MAAM,CAAC,WAAW;gBAClB,MAAM,CAAC,YAAY,KAAK,GAAG;gBAC3B,MAAM,CAAC,YAAY,KAAK,EAAE,EAC1B;gBACA,8BAA8B,CAAC,MAAM,CAAC,CAAC;gBACvC,6CAA6C;gBAC7C,GAAG,GAAG,CAAC,CAAC;gBACR,GAAG,GAAG,CAAC,CAAC;gBACR,IAAI,MAAM,GAAG,EAAE,CAAC;gBAChB,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;oBACvD,GAAG,IAAI,WAAW,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC,CAAC,EAAE,SAAS,CAAC,CAAC;oBAC/C,IAAI,CAAC,MAAM,CAAC,WAAW,CAAC,CAAC,CAAC,EAAE;wBAC1B,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;wBACzC,MAAM,CAAC,IAAI,CAAC;4BACV,CAAC,EAAE,KAAK,CAAC,CAAC;4BACV,CAAC,EAAE,KAAK,CAAC,SAAS;4BAClB,KAAK,EAAE,KAAK,CAAC,KAAK;yBACnB,CAAC,CAAC;wBACH,MAAM,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;wBACzB,MAAM,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;wBAC1B,MAAM,CAAC,WAAW,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;wBAChC,MAAM,CAAC,OAAO,EAAE,CAAC;wBACjB,GAAG,IAAI,WAAW,CAAC,KAAK,EAAE,SAAS,CAAC,CAAC;qBACtC;iBACF;gBACD,IAAI,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE;oBACrB,GAAG,GAAG,CAAC,GAAG,GAAG,MAAM,CAAC,YAAY,CAAC,KAAK,CAAC,GAAG,GAAG,CAAC;oBAC9C,MAAM,CAAC,YAAY,CAAC,KAAK,IAAI,GAAG,CAAC;oBACjC,IAAI,MAAM,GAAG,EAAE,CAAC;oBAChB,KAAK,IAAI,CAAC,GAAG,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;wBAC3C,MAAM,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC,CAAC;qBACxB;oBACD,aAAa,CAAC,cAAc,GAAG,IAAI,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC;oBAC7C,IAAI,MAAM,GAAG,aAAa,CAAC,IAAI,EAAE,MAAM,EAAE,aAAa,CAAC,CAAC;oBAExD,KAAK,MAAM,KAAK,IAAI,MAAM,EAAE;wBAC1B,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;qBACrB;iBACF;aACF;SACF;QACD,qCAAqC;QACrC,IAAI,WAAW,GAAG,CAAC,CAAC;QACpB,IAAI,WAAW,GAAG,CAAC,CAAC;QACpB,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;YAC5B,WAAW,IAAI,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,KAAK,CAAC,MAAM,CAAC,YAAY,CAAC,KAAK,CAAC,CAAC,CAAC;SAChE;QACD,IAAI,WAAW,KAAK,cAAc,EAAE;YAClC,WAAW,GAAG,cAAc,GAAG,WAAW,CAAC;YAC3C,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;gBAC5B,MAAM,CAAC,YAAY,CAAC,KAAK,IAAI,WAAW,CAAC;aAC1C;SACF;KACF;IAED,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QACpB,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;IAC3B,CAAC,CAAC,CAAC;IAEH,IAAI,KAAK,EAAE;QACT,KAAK,IAAI,CAAC,GAAG,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;YAC5C,IAAI,IAAI,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,YAAY,CAAC,KAAK,CAAC,GAAG,KAAK,EAAE;gBACnD,OAAO,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;aACtB;SACF;KACF;IACD,IAAI,MAAM,GAAe,EAAE,CAAC;IAC5B,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACvC,IAAI,MAAM,GAAG,OAAO,CAAC,CAAC,CAAC,CAAC;QACxB,MAAM,KAAK,GAAa;YACtB,IAAI,EAAE,MAAM,CAAC,YAAY,CAAC,IAAI;YAC9B,EAAE,EAAE,MAAM,CAAC,YAAY,CAAC,EAAE;YAC1B,WAAW,E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import { generateSpectrum } from 'spectrum-generator';
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import { convertWidthToPPM } from './util/convertWidthToPPM';
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export function peaksToXY(peaks, options) {
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const {
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const { frequency, nbPoints = 1024, shape } = options;
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const newPeaks = convertWidthToPPM(peaks, { frequency });
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return generateSpectrum(newPeaks, {
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...getFromTo(newPeaks, options),
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});
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}
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function getFromTo(newPeaks, options) {
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if ('to' in options && 'from' in options) {
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return {
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from: options.from,
|
|
18
|
+
to: options.to,
|
|
19
|
+
};
|
|
20
|
+
}
|
|
21
|
+
newPeaks.sort((a, b) => a.x - b.x);
|
|
22
|
+
const firstPeak = newPeaks[0];
|
|
23
|
+
const lastPeak = newPeaks[newPeaks.length - 1];
|
|
24
|
+
const { from = firstPeak.x - firstPeak.width * 2, to = lastPeak.x + lastPeak.width * 2, } = options;
|
|
25
|
+
return {
|
|
26
|
+
from,
|
|
27
|
+
to,
|
|
28
|
+
};
|
|
29
|
+
}
|
|
14
30
|
//# sourceMappingURL=peaksToXY.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"peaksToXY.js","sourceRoot":"","sources":["../../src/peaks/peaksToXY.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,gBAAgB,EAAe,MAAM,oBAAoB,CAAC;AAGnE,OAAO,EAAE,iBAAiB,EAAE,MAAM,0BAA0B,CAAC;
|
|
1
|
+
{"version":3,"file":"peaksToXY.js","sourceRoot":"","sources":["../../src/peaks/peaksToXY.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,gBAAgB,EAAe,MAAM,oBAAoB,CAAC;AAGnE,OAAO,EAAE,iBAAiB,EAAE,MAAM,0BAA0B,CAAC;AAuB7D,MAAM,UAAU,SAAS,CAAC,KAAkB,EAAE,OAAyB;IACrE,MAAM,EAAE,SAAS,EAAE,QAAQ,GAAG,IAAI,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;IACtD,MAAM,QAAQ,GAAG,iBAAiB,CAAC,KAAK,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;IAEzD,OAAO,gBAAgB,CAAC,QAAQ,EAAE;QAChC,SAAS,EAAE;YACT,GAAG,SAAS,CAAC,QAAQ,EAAE,OAAO,CAAC;YAC/B,QAAQ;YACR,KAAK;SACN;KACF,CAAC,CAAC;AACL,CAAC;AAED,SAAS,SAAS,CAAC,QAAqB,EAAE,OAAyB;IACjE,IAAI,IAAI,IAAI,OAAO,IAAI,MAAM,IAAI,OAAO,EAAE;QACxC,OAAO;YACL,IAAI,EAAE,OAAO,CAAC,IAAI;YAClB,EAAE,EAAE,OAAO,CAAC,EAAE;SACf,CAAC;KACH;IAED,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;IACnC,MAAM,SAAS,GAAG,QAAQ,CAAC,CAAC,CAAC,CAAC;IAC9B,MAAM,QAAQ,GAAG,QAAQ,CAAC,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC;IAE/C,MAAM,EACJ,IAAI,GAAG,SAAS,CAAC,CAAC,GAAG,SAAS,CAAC,KAAK,GAAG,CAAC,EACxC,EAAE,GAAG,QAAQ,CAAC,CAAC,GAAG,QAAQ,CAAC,KAAK,GAAG,CAAC,GACrC,GAAG,OAAO,CAAC;IAEZ,OAAO;QACL,IAAI;QACJ,EAAE;KACH,CAAC;AACJ,CAAC"}
|
|
@@ -2,17 +2,17 @@
|
|
|
2
2
|
* convert width and fwhm to ppm
|
|
3
3
|
*/
|
|
4
4
|
export function convertWidth(peaks, options) {
|
|
5
|
-
const { frequency, convertTo } = options;
|
|
5
|
+
const { frequency, convertTo, output = JSON.parse(JSON.stringify(peaks)), } = options;
|
|
6
6
|
const convert = getConverter(convertTo, frequency);
|
|
7
|
-
|
|
7
|
+
for (const peak of output) {
|
|
8
8
|
peak.width = convert(peak.width);
|
|
9
9
|
if (hasShape(peak)) {
|
|
10
10
|
if (peak.shape.fwhm) {
|
|
11
11
|
peak.shape.fwhm = convert(peak.shape.fwhm);
|
|
12
12
|
}
|
|
13
13
|
}
|
|
14
|
-
|
|
15
|
-
|
|
14
|
+
}
|
|
15
|
+
return output;
|
|
16
16
|
}
|
|
17
17
|
function hasShape(peak) {
|
|
18
18
|
return 'shape' in peak;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"convertWidth.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidth.ts"],"names":[],"mappings":"
|
|
1
|
+
{"version":3,"file":"convertWidth.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidth.ts"],"names":[],"mappings":"AAUA;;GAEG;AACH,MAAM,UAAU,YAAY,CAAC,KAAkB,EAAE,OAA4B;IAC3E,MAAM,EACJ,SAAS,EACT,SAAS,EACT,MAAM,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAC,GAC3C,GAAG,OAAO,CAAC;IAEZ,MAAM,OAAO,GAAG,YAAY,CAAC,SAAS,EAAE,SAAS,CAAC,CAAC;IAEnD,KAAK,MAAM,IAAI,IAAI,MAAM,EAAE;QACzB,IAAI,CAAC,KAAK,GAAG,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;QACjC,IAAI,QAAQ,CAAC,IAAI,CAAC,EAAE;YAClB,IAAI,IAAI,CAAC,KAAK,CAAC,IAAI,EAAE;gBACnB,IAAI,CAAC,KAAK,CAAC,IAAI,GAAG,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC;aAC5C;SACF;KACF;IACD,OAAO,MAAM,CAAC;AAChB,CAAC;AAED,SAAS,QAAQ,CAAC,IAAe;IAC/B,OAAO,OAAO,IAAI,IAAI,CAAC;AACzB,CAAC;AAED,SAAS,YAAY,CAAC,SAAiB,EAAE,SAAiB;IACxD,QAAQ,SAAS,EAAE;QACjB,KAAK,KAAK;YACR,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC,KAAK,IAAI;YACP,OAAO,CAAC,CAAS,EAAE,EAAE,CAAC,CAAC,GAAG,SAAS,CAAC;QACtC;YACE,MAAM,IAAI,KAAK,CAAC,+BAA+B,SAAS,EAAE,CAAC,CAAC;KAC/D;AACH,CAAC"}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
import { convertWidth } from './convertWidth';
|
|
2
|
-
export function convertWidthToHz(peaks,
|
|
3
|
-
return convertWidth(peaks, {
|
|
2
|
+
export function convertWidthToHz(peaks, options) {
|
|
3
|
+
return convertWidth(peaks, { ...options, convertTo: 'hz' });
|
|
4
4
|
}
|
|
5
5
|
//# sourceMappingURL=convertWidthToHz.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"convertWidthToHz.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToHz.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,YAAY,
|
|
1
|
+
{"version":3,"file":"convertWidthToHz.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToHz.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,YAAY,EAAuB,MAAM,gBAAgB,CAAC;AAInE,MAAM,UAAU,gBAAgB,CAAC,KAAkB,EAAE,OAAuB;IAC1E,OAAO,YAAY,CAAC,KAAK,EAAE,EAAE,GAAG,OAAO,EAAE,SAAS,EAAE,IAAI,EAAE,CAAC,CAAC;AAC9D,CAAC"}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
import { convertWidth } from './convertWidth';
|
|
2
|
-
export function convertWidthToPPM(peaks,
|
|
3
|
-
return convertWidth(peaks, {
|
|
2
|
+
export function convertWidthToPPM(peaks, options) {
|
|
3
|
+
return convertWidth(peaks, { ...options, convertTo: 'ppm' });
|
|
4
4
|
}
|
|
5
5
|
//# sourceMappingURL=convertWidthToPPM.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"convertWidthToPPM.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToPPM.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;
|
|
1
|
+
{"version":3,"file":"convertWidthToPPM.js","sourceRoot":"","sources":["../../../src/peaks/util/convertWidthToPPM.ts"],"names":[],"mappings":"AAEA,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;AAG9C,MAAM,UAAU,iBAAiB,CAAC,KAAkB,EAAE,OAAuB;IAC3E,OAAO,YAAY,CAAC,KAAK,EAAE,EAAE,GAAG,OAAO,EAAE,SAAS,EAAE,KAAK,EAAE,CAAC,CAAC;AAC/D,CAAC"}
|
|
@@ -137,6 +137,7 @@ export default {
|
|
|
137
137
|
// Before to return, change the units of peaksComp from Hz to PPM again
|
|
138
138
|
for (let peakComp of signal.peaksComp) {
|
|
139
139
|
peakComp.x /= signal.observe;
|
|
140
|
+
peakComp.width *= signal.observe;
|
|
140
141
|
}
|
|
141
142
|
return signal;
|
|
142
143
|
},
|
|
@@ -375,7 +376,7 @@ function symmetrize(signalInput, maxError, iteration, key) {
|
|
|
375
376
|
peaks[i] = {
|
|
376
377
|
x: peak[jAxis] * newSignal.observe,
|
|
377
378
|
intensity: peak[intensity],
|
|
378
|
-
width: peak.width,
|
|
379
|
+
width: peak.width / newSignal.observe,
|
|
379
380
|
};
|
|
380
381
|
}
|
|
381
382
|
// Join the peaks that are closer than 0.25 Hz
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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1
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|
@@ -69,14 +69,13 @@ function getPeakList(data, options) {
|
|
|
69
69
|
optimization,
|
|
70
70
|
});
|
|
71
71
|
}
|
|
72
|
-
|
|
73
|
-
|
|
72
|
+
return convertWidthToHz(optimize
|
|
73
|
+
? optimizePeaks(data, peakList, {
|
|
74
74
|
shape,
|
|
75
75
|
factorLimits,
|
|
76
76
|
optimization,
|
|
77
|
-
})
|
|
78
|
-
|
|
79
|
-
return convertWidthToHz(peakList, frequency);
|
|
77
|
+
})
|
|
78
|
+
: peakList, { frequency });
|
|
80
79
|
}
|
|
81
80
|
function getCutOff(data, options) {
|
|
82
81
|
const { noiseLevel, useSanPlot, thresholdFactor } = options;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,GAAG,EAAE,aAAa,EAAE,cAAc,EAAE,MAAM,QAAQ,CAAC;AAM5D,OAAO,EACL,SAAS,EACT,aAAa,EACb,eAAe,GAChB,MAAM,uBAAuB,CAAC;AAG/B,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AA4DlE,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,OAAkC;IAElC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,SAAS,EACT,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,YAAY,GAAG,CAAC,EAChB,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,SAAS,GAAG,EAAE,EACd,SAAS,GAAG,UAAU,GACvB,GAAG,OAAO,CAAC;IAEZ,MAAM,EAAE,UAAU,GAAG,CAAC,EAAE,UAAU,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC;IAErD,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,UAAU;QAAE,OAAO,EAAE,CAAC;IAE1C,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,SAAS,CAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAuB;QACvC,KAAK;QACL,SAAS;QACT,UAAU;QACV,QAAQ;QACR,YAAY;QACZ,WAAW,EAAE,IAAI;QACjB,SAAS,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE;QACrC,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,QAAQ,SAAS,EAAE;QACjB,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;SAC1C;QACD,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC,CAAC;SACvD;QACD,KAAK,MAAM,CAAC,CAAC;YACX,OAAO;gBACL,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC;gBACpC,GAAG,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC;aAClD,CAAC;SACH;QACD,OAAO,CAAC,CAAC;YACP,MAAM,SAAS,GAAU,SAAS,CAAC;YACnC,4EAA4E;YAC5E,MAAM,KAAK,CAAC,wBAAwB,SAAS,EAAE,CAAC,CAAC;SAClD;KACF;AACH,CAAC;AAED,SAAS,gBAAgB,CACvB,IAAY,EACZ,MAA4B,EAC5B,cAAkC;IAElC,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;IAC5C,cAAc,CAAC,WAAW,GAAG,KAAK,CAAC;IACnC,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;AAC3C,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA2B;IAC5D,MAAM,EACJ,KAAK,EACL,SAAS,EACT,UAAU,EACV,QAAQ,EACR,WAAW,EACX,YAAY,EACZ,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,IAAI,QAAQ,GAAG,GAAG,CAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,cAAc,CAAC,QAAQ,EAAE;YAClC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,
|
|
1
|
+
{"version":3,"file":"xyAutoPeaksPicking.js","sourceRoot":"","sources":["../../src/xy/xyAutoPeaksPicking.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,GAAG,EAAE,aAAa,EAAE,cAAc,EAAE,MAAM,QAAQ,CAAC;AAM5D,OAAO,EACL,SAAS,EACT,aAAa,EACb,eAAe,GAChB,MAAM,uBAAuB,CAAC;AAG/B,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AA4DlE,MAAM,UAAU,kBAAkB,CAChC,IAAY,EACZ,OAAkC;IAElC,MAAM,EACJ,IAAI,EACJ,EAAE,EACF,SAAS,EACT,UAAU,EACV,eAAe,GAAG,CAAC,EACnB,WAAW,GAAG,IAAI,EAClB,UAAU,GAAG,OAAO,EACpB,UAAU,GAAG,KAAK,EAClB,OAAO,GAAG,IAAI,EACd,QAAQ,GAAG,KAAK,EAChB,YAAY,GAAG,CAAC,EAChB,gBAAgB,GAAG,IAAI,EACvB,KAAK,GAAG,EAAE,IAAI,EAAE,UAAU,EAAE,EAC5B,YAAY,GAAG,EAAE,IAAI,EAAE,IAAI,EAAE,EAC7B,UAAU,GAAG,IAAI,EACjB,SAAS,GAAG,EAAE,EACd,SAAS,GAAG,UAAU,GACvB,GAAG,OAAO,CAAC;IAEZ,MAAM,EAAE,UAAU,GAAG,CAAC,EAAE,UAAU,GAAG,CAAC,EAAE,GAAG,SAAS,CAAC;IAErD,IAAI,IAAI,CAAC,CAAC,CAAC,MAAM,GAAG,UAAU;QAAE,OAAO,EAAE,CAAC;IAE1C,IAAI,IAAI,KAAK,SAAS,IAAI,EAAE,KAAK,SAAS,EAAE;QAC1C,IAAI,GAAG,SAAS,CAAC,IAAI,EAAE,EAAE,KAAK,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC,CAAC;KACnD;IAED,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,CAAC,CAAC;IAE9E,IAAI,cAAc,GAAuB;QACvC,KAAK;QACL,SAAS;QACT,UAAU;QACV,QAAQ;QACR,YAAY;QACZ,WAAW,EAAE,IAAI;QACjB,SAAS,EAAE,EAAE,UAAU,EAAE,UAAU,EAAE;QACrC,WAAW;QACX,UAAU;QACV,UAAU,EAAE,MAAM,CAAC,QAAQ;QAC3B,OAAO;QACP,YAAY;QACZ,gBAAgB;KACjB,CAAC;IAEF,QAAQ,SAAS,EAAE;QACjB,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;SAC1C;QACD,KAAK,UAAU,CAAC,CAAC;YACf,OAAO,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC,CAAC;SACvD;QACD,KAAK,MAAM,CAAC,CAAC;YACX,OAAO;gBACL,GAAG,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC;gBACpC,GAAG,gBAAgB,CAAC,IAAI,EAAE,MAAM,EAAE,cAAc,CAAC;aAClD,CAAC;SACH;QACD,OAAO,CAAC,CAAC;YACP,MAAM,SAAS,GAAU,SAAS,CAAC;YACnC,4EAA4E;YAC5E,MAAM,KAAK,CAAC,wBAAwB,SAAS,EAAE,CAAC,CAAC;SAClD;KACF;AACH,CAAC;AAED,SAAS,gBAAgB,CACvB,IAAY,EACZ,MAA4B,EAC5B,cAAkC;IAElC,cAAc,CAAC,UAAU,GAAG,MAAM,CAAC,QAAQ,CAAC;IAC5C,cAAc,CAAC,WAAW,GAAG,KAAK,CAAC;IACnC,OAAO,WAAW,CAAC,IAAI,EAAE,cAAc,CAAC,CAAC;AAC3C,CAAC;AAED,SAAS,WAAW,CAAC,IAAY,EAAE,OAA2B;IAC5D,MAAM,EACJ,KAAK,EACL,SAAS,EACT,UAAU,EACV,QAAQ,EACR,WAAW,EACX,YAAY,EACZ,SAAS,EACT,WAAW,EACX,UAAU,EACV,UAAU,EACV,OAAO,EACP,YAAY,EACZ,gBAAgB,GACjB,GAAG,OAAO,CAAC;IAEZ,IAAI,QAAQ,GAAG,GAAG,CAAC,IAAI,EAAE;QACvB,KAAK;QACL,SAAS;QACT,WAAW;QACX,WAAW;QACX,UAAU;QACV,OAAO;QACP,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,UAAU,EAAE;QACd,QAAQ,GAAG,cAAc,CAAC,QAAQ,EAAE;YAClC,UAAU;YACV,UAAU;YACV,KAAK;YACL,YAAY;SACb,CAAC,CAAC;KACJ;IAED,OAAO,gBAAgB,CACrB,QAAQ;QACN,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE;YAC5B,KAAK;YACL,YAAY;YACZ,YAAY;SACb,CAAC;QACJ,CAAC,CAAC,QAAQ,EACZ,EAAE,SAAS,EAAE,CACd,CAAC;AACJ,CAAC;AAED,SAAS,SAAS,CAAC,IAA6B,EAAE,OAAyB;IACzE,MAAM,EAAE,UAAU,EAAE,UAAU,EAAE,eAAe,EAAE,GAAG,OAAO,CAAC;IAE5D,MAAM,YAAY,GAAG,CAAC,UAAkB,EAAE,EAAE,CAC1C,OAAO,UAAU,KAAK,QAAQ;QAC5B,CAAC,CAAC,EAAE,QAAQ,EAAE,UAAU,EAAE,QAAQ,EAAE,CAAC,UAAU,EAAE;QACjD,CAAC,CAAC,UAAU,CAAC;IAEjB,IAAI,UAAU,EAAE;QACd,OAAO,YAAY,CAAC,UAAU,CAAC,CAAC;KACjC;SAAM;QACL,OAAO,UAAU;YACf,CAAC,CAAC,aAAa,CAAC,IAAI,EAAE,EAAE,SAAS,EAAE,eAAe,EAAE,CAAC;YACrD,CAAC,CAAC,YAAY,CAAC,eAAe,CAAC,IAAI,CAAC,GAAG,eAAe,CAAC,CAAC;KAC3D;AACH,CAAC"}
|
|
@@ -1,5 +1,13 @@
|
|
|
1
1
|
import { optimizePeaks } from 'ml-gsd';
|
|
2
|
+
import { convertWidthToHz } from '../peaks/util/convertWidthToHz';
|
|
3
|
+
import { convertWidthToPPM } from '../peaks/util/convertWidthToPPM';
|
|
2
4
|
export function xyPeaksOptimization(data, peaks, options) {
|
|
3
|
-
|
|
5
|
+
const { frequency } = options;
|
|
6
|
+
const newPeaks = convertWidthToPPM(peaks, { frequency });
|
|
7
|
+
const optimizedPeaks = optimizePeaks(data, newPeaks, options);
|
|
8
|
+
return convertWidthToHz(optimizedPeaks, {
|
|
9
|
+
frequency,
|
|
10
|
+
output: optimizedPeaks,
|
|
11
|
+
});
|
|
4
12
|
}
|
|
5
13
|
//# sourceMappingURL=xyPeaksOptimization.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyPeaksOptimization.js","sourceRoot":"","sources":["../../src/xy/xyPeaksOptimization.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,aAAa,EAAwB,MAAM,QAAQ,CAAC;AAE7D,MAAM,UAAU,mBAAmB,CACjC,IAAY,EACZ,KAAoB,EACpB,
|
|
1
|
+
{"version":3,"file":"xyPeaksOptimization.js","sourceRoot":"","sources":["../../src/xy/xyPeaksOptimization.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,aAAa,EAAwB,MAAM,QAAQ,CAAC;AAE7D,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AAClE,OAAO,EAAE,iBAAiB,EAAE,MAAM,iCAAiC,CAAC;AAQpE,MAAM,UAAU,mBAAmB,CACjC,IAAY,EACZ,KAAoB,EACpB,OAAmC;IAEnC,MAAM,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IAC9B,MAAM,QAAQ,GAAG,iBAAiB,CAAC,KAAK,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;IACzD,MAAM,cAAc,GAAG,aAAa,CAAC,IAAI,EAAE,QAAQ,EAAE,OAAO,CAAC,CAAC;IAC9D,OAAO,gBAAgB,CAAC,cAAc,EAAE;QACtC,SAAS;QACT,MAAM,EAAE,cAAc;KACvB,CAAC,CAAC;AACL,CAAC"}
|
|
@@ -30,6 +30,7 @@ function compilePattern(signals, options) {
|
|
|
30
30
|
dx: signals[0].x.resolution,
|
|
31
31
|
dy: signals[0].y.resolution,
|
|
32
32
|
};
|
|
33
|
+
const defaultWidth = 0.02 * observedFrequencies[0];
|
|
33
34
|
const newSignals = JSON.parse(JSON.stringify(signals));
|
|
34
35
|
//adapt to 1D jAnalyzer
|
|
35
36
|
for (const signal of newSignals) {
|
|
@@ -45,7 +46,7 @@ function compilePattern(signals, options) {
|
|
|
45
46
|
};
|
|
46
47
|
for (const peak of peaks) {
|
|
47
48
|
if (!peak.width)
|
|
48
|
-
peak.width =
|
|
49
|
+
peak.width = defaultWidth;
|
|
49
50
|
}
|
|
50
51
|
peaks.sort((a, b) => a.y - b.y);
|
|
51
52
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzJResAnalyzer.js","sourceRoot":"","sources":["../../src/xyz/xyzJResAnalyzer.ts"],"names":[],"mappings":"AACA,OAAO,gBAAgB,MAAM,sBAAsB,CAAC;AAGpD,OAAO,SAAS,MAAM,4BAA4B,CAAC;AAInD,OAAO,EAAE,WAAW,EAAE,MAAM,mBAAmB,CAAC;AAgChD,MAAM,UAAU,eAAe,CAC7B,OAAsB,EACtB,UAAkC,EAAE;IAEpC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,QAAQ,GAAG,KAAK,EAChB,sBAAsB,GAAG,IAAI,EAC7B,UAAU,GAAG,CAAC,EAAE,EAAE,GAAG,CAAC,EACtB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,GAAG,CAAC,GAAG,EAAE,GAAG,CAAC,EAChC,SAAS,GAAG;QACV,QAAQ,EAAE,EAAE,KAAK,EAAE,GAAG,EAAE,SAAS,EAAE,GAAG,EAAE;KACzC,GACF,GAAG,OAAO,CAAC;IACZ,IAAI,eAAe,GAAG,cAAc,CAAC,CAAC,GAAG,OAAO,CAAC,EAAE;QACjD,mBAAmB;QACnB,UAAU;QACV,MAAM;QACN,SAAS;KACV,CAAC,CAAC;IACH,wDAAwD;IACxD,IAAI,SAAS,GAAG,EAAE,CAAC;IACnB,KAAK,MAAM,UAAU,IAAI,eAAe,EAAE;QACxC,IAAI,KAAK,GAAG,UAAU,CAAC,CAAC,CAAC,KAAK,CAAC;QAC/B,IAAI,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,SAAS,CAAC,GAAG,sBAAsB;YAAE,SAAS;QACnE,SAAS,CAAC,IAAI,CAAC,UAAU,CAAC,CAAC;KAC5B;IACD,OAAO,QAAQ,CAAC,CAAC,CAAC,WAAW,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,SAAS,CAAC;AACvD,CAAC;AAED,SAAS,cAAc,CACrB,OAAsB,EACtB,OAAuC;IAEvC,IAAI,EACF,mBAAmB,EACnB,UAAU,EACV,MAAM,EACN,SAAS,EAAE,gBAAgB,GAC5B,GAAG,OAAO,CAAC;IAEZ,IAAI,aAAa,GAAG;QAClB,mBAAmB;QACnB,UAAU;QACV,MAAM;QACN,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,UAAU;QAC3B,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,UAAU;KAC5B,CAAC;IAEF,MAAM,UAAU,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;IACvD,uBAAuB;IACvB,KAAK,MAAM,MAAM,IAAI,UAAU,EAAE;QAC/B,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC;QACzB,MAAM,CAAC,OAAO,GAAG,MAAM,CAAC,KAAK,CAAC,MAAM,CAAC;QACrC,MAAM,CAAC,YAAY,GAAG,EAAE,CAAC;QACzB,MAAM,CAAC,OAAO,GAAG,EAAE,CAAC;QACpB,MAAM,CAAC,MAAM,GAAG,MAAM,CAAC,MAAM,CAAC;QAC9B,MAAM,CAAC,OAAO,GAAG,mBAAmB,CAAC,CAAC,CAAC,CAAC;QACxC,MAAM,CAAC,YAAY,GAAG;YACpB,IAAI,EAAE,MAAM,CAAC,gBAAgB;YAC7B,EAAE,EAAE,MAAM,CAAC,gBAAgB;SAC5B,CAAC;QACF,KAAK,MAAM,IAAI,IAAI,KAAK,EAAE;YACxB,IAAI,CAAC,IAAI,CAAC,KAAK;gBAAE,IAAI,CAAC,KAAK,GAAG,
|
|
1
|
+
{"version":3,"file":"xyzJResAnalyzer.js","sourceRoot":"","sources":["../../src/xyz/xyzJResAnalyzer.ts"],"names":[],"mappings":"AACA,OAAO,gBAAgB,MAAM,sBAAsB,CAAC;AAGpD,OAAO,SAAS,MAAM,4BAA4B,CAAC;AAInD,OAAO,EAAE,WAAW,EAAE,MAAM,mBAAmB,CAAC;AAgChD,MAAM,UAAU,eAAe,CAC7B,OAAsB,EACtB,UAAkC,EAAE;IAEpC,IAAI,EACF,SAAS,GAAG,CAAC,EACb,QAAQ,GAAG,KAAK,EAChB,sBAAsB,GAAG,IAAI,EAC7B,UAAU,GAAG,CAAC,EAAE,EAAE,GAAG,CAAC,EACtB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,GAAG,CAAC,GAAG,EAAE,GAAG,CAAC,EAChC,SAAS,GAAG;QACV,QAAQ,EAAE,EAAE,KAAK,EAAE,GAAG,EAAE,SAAS,EAAE,GAAG,EAAE;KACzC,GACF,GAAG,OAAO,CAAC;IACZ,IAAI,eAAe,GAAG,cAAc,CAAC,CAAC,GAAG,OAAO,CAAC,EAAE;QACjD,mBAAmB;QACnB,UAAU;QACV,MAAM;QACN,SAAS;KACV,CAAC,CAAC;IACH,wDAAwD;IACxD,IAAI,SAAS,GAAG,EAAE,CAAC;IACnB,KAAK,MAAM,UAAU,IAAI,eAAe,EAAE;QACxC,IAAI,KAAK,GAAG,UAAU,CAAC,CAAC,CAAC,KAAK,CAAC;QAC/B,IAAI,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,SAAS,CAAC,GAAG,sBAAsB;YAAE,SAAS;QACnE,SAAS,CAAC,IAAI,CAAC,UAAU,CAAC,CAAC;KAC5B;IACD,OAAO,QAAQ,CAAC,CAAC,CAAC,WAAW,CAAC,SAAS,CAAC,CAAC,CAAC,CAAC,SAAS,CAAC;AACvD,CAAC;AAED,SAAS,cAAc,CACrB,OAAsB,EACtB,OAAuC;IAEvC,IAAI,EACF,mBAAmB,EACnB,UAAU,EACV,MAAM,EACN,SAAS,EAAE,gBAAgB,GAC5B,GAAG,OAAO,CAAC;IAEZ,IAAI,aAAa,GAAG;QAClB,mBAAmB;QACnB,UAAU;QACV,MAAM;QACN,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,UAAU;QAC3B,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,UAAU;KAC5B,CAAC;IAEF,MAAM,YAAY,GAAG,IAAI,GAAG,mBAAmB,CAAC,CAAC,CAAC,CAAC;IACnD,MAAM,UAAU,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CAAC,CAAC;IACvD,uBAAuB;IACvB,KAAK,MAAM,MAAM,IAAI,UAAU,EAAE;QAC/B,IAAI,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC;QACzB,MAAM,CAAC,OAAO,GAAG,MAAM,CAAC,KAAK,CAAC,MAAM,CAAC;QACrC,MAAM,CAAC,YAAY,GAAG,EAAE,CAAC;QACzB,MAAM,CAAC,OAAO,GAAG,EAAE,CAAC;QACpB,MAAM,CAAC,MAAM,GAAG,MAAM,CAAC,MAAM,CAAC;QAC9B,MAAM,CAAC,OAAO,GAAG,mBAAmB,CAAC,CAAC,CAAC,CAAC;QACxC,MAAM,CAAC,YAAY,GAAG;YACpB,IAAI,EAAE,MAAM,CAAC,gBAAgB;YAC7B,EAAE,EAAE,MAAM,CAAC,gBAAgB;SAC5B,CAAC;QACF,KAAK,MAAM,IAAI,IAAI,KAAK,EAAE;YACxB,IAAI,CAAC,IAAI,CAAC,KAAK;gBAAE,IAAI,CAAC,KAAK,GAAG,YAAY,CAAC;SAC5C;QACD,KAAK,CAAC,IAAI,CAAC,CAAC,CAAS,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;KACjD;IAED,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,OAAO,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACvC,SAAS,CAAC,cAAc,CAAC,UAAU,CAAC,CAAC,CAAC,EAAE,gBAAgB,CAAC,CAAC;QAE1D,IACE,UAAU,CAAC,CAAC,CAAC,CAAC,WAAW;YACzB,UAAU,CAAC,CAAC,CAAC,CAAC,YAAY,KAAK,GAAG;YAClC,UAAU,CAAC,CAAC,CAAC,CAAC,YAAY,KAAK,EAAE,EACjC;YACA,6CAA6C;YAC7C,IAAI,MAAM,GAAG,EAAE,CAAC;YAChB,KAAK,IAAI,CAAC,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,WAAW,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;gBAC9D,IAAI,UAAU,CAAC,CAAC,CAAC,CAAC,WAAW,CAAC,CAAC,CAAC,KAAK,KAAK,EAAE;oBAC1C,IAAI,KAAK,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;oBAChD,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,CAAC;oBACnB,UAAU,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;oBAChC,UAAU,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;oBACjC,UAAU,CAAC,CAAC,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;oBACvC,UAAU,CAAC,CAAC,CAAC,CAAC,OAAO,EAAE,CAAC;iBACzB;aACF;YACD,IAAI,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE;gBACrB,MAAM,CAAC,OAAO,EAAE,CAAC;gBACjB,IAAI,SAAS,GAAG,eAAe,CAAC,MAAM,EAAE,aAAa,CAAC,CAAC;gBAEvD,KAAK,MAAM,MAAM,IAAI,SAAS,EAAE;oBAC9B,UAAU,CAAC,IAAI,CAAC,MAAM,CAAC,CAAC;iBACzB;aACF;SACF;KACF;IAED,OAAO,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,EAAE;QACpB,OAAO,CAAC,CAAC,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC;IAC/B,CAAC,CAAC,CAAC;IAEH,OAAO,OAAO,CAAC;AACjB,CAAC;AAcD,SAAS,eAAe,CAAC,UAAoB,EAAE,OAAY;IACzD,IAAI,EAAE,mBAAmB,EAAE,UAAU,EAAE,MAAM,EAAE,EAAE,EAAE,EAAE,EAAE,GAAG,OAAO,CAAC;IAElE,MAAM,KAAK,GAAiB,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,UAAU,CAAC,CAAC,CAAC;IAEnE,IAAI,CAAC,QAAQ,EAAE,QAAQ,CAAC,GAAG,MAAM,CAAC;IAClC,IAAI,CAAC,UAAU,EAAE,UAAU,CAAC,GAAG,UAAU,CAAC;IAC1C,IAAI,CAAC,iBAAiB,EAAE,iBAAiB,CAAC,GAAG,mBAAmB,CAAC;IAEjE,0GAA0G;IAC1G,kBAAkB;IAClB,IAAI,YAAY,GAAG,EAAE,CAAC;IACtB,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;QACrC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,KAAK,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACrC,IACE,IAAI,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,iBAAiB,GAAG,UAAU;gBAClE,IAAI,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,iBAAiB,GAAG,UAAU,EAClE;gBACA,yEAAyE;gBACzE,YAAY,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;aACtB;iBAAM;gBACL,YAAY,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;aACtB;SACF;KACF;IACD,IAAI,QAAQ,GAAG,gBAAgB,CAAC,YAAY,CAAC,CAAC;IAE9C,IAAI,OAAO,GAAG,EAAE,CAAC;IACjB,IAAI,QAAQ,EAAE;QACZ,KAAK,IAAI,OAAO,IAAI,QAAQ,EAAE;YAC5B,IAAI,MAAM,GAAQ;gBAChB,QAAQ;gBACR,QAAQ;gBACR,YAAY,EAAE;oBACZ,IAAI,EAAE,MAAM,CAAC,gBAAgB;oBAC7B,EAAE,EAAE,MAAM,CAAC,gBAAgB;iBAC5B;gBACD,OAAO,EAAE,CAAC;gBACV,YAAY,EAAE,EAAE;gBAChB,OAAO,EAAE,EAAE;gBACX,OAAO,EAAE,iBAAiB;gBAC1B,WAAW,EAAE,EAAE;gBACf,WAAW,EAAE,EAAE;gBACf,MAAM,EAAE,CAAC;gBACT,MAAM,EAAE,CAAC;aACV,CAAC;YACF,IAAI,OAAO,GAAG,EAAE,CAAC;YACjB,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;YACpC,IAAI,OAAO,GAAG,CAAC,MAAM,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;YACpC,IAAI,IAAI,GAAG,CAAC,CAAC;YACb,KAAK,IAAI,KAAK,GAAG,OAAO,CAAC,MAAM,GAAG,CAAC,EAAE,KAAK,IAAI,CAAC,EAAE,KAAK,EAAE,EAAE;gBACxD,IAAI,OAAO,CAAC,KAAK,CAAC,KAAK,CAAC,EAAE;oBACxB,MAAM,CAAC,OAAO,EAAE,CAAC;oBACjB,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,KAAK;wBAAE,KAAK,CAAC,KAAK,CAAC,CAAC,KAAK,GAAG,IAAI,CAAC;oBACnD,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC;oBAC3B,MAAM,CAAC,MAAM,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;oBACjD,MAAM,CAAC,MAAM,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;oBACjD,IAAI,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;oBACvB,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;wBAClC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC;qBAChC;oBACD,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;wBAClC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC;qBAChC;oBACD,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;wBAClC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC;qBAChC;oBACD,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,GAAG,OAAO,CAAC,CAAC,CAAC,EAAE;wBAClC,OAAO,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,IAAI,CAAC;qBAChC;iBACF;aACF;YAED,MAAM,CAAC,MAAM,GAAG;gBACd,EAAE,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE;gBACpC,EAAE,IAAI,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE,EAAE,EAAE,OAAO,CAAC,CAAC,CAAC,EAAE;aACrC,CAAC;YACF,MAAM,CAAC,MAAM,IAAI,IAAI,CAAC;YACtB,MAAM,CAAC,MAAM,IAAI,IAAI,CAAC;YACtB,MAAM,CAAC,MAAM,GAAG,MAAM,CAAC,MAAM,CAAC;YAC9B,MAAM,CAAC,KAAK,GAAG,OAAO,CAAC;YACvB,OAAO,CAAC,IAAI,CAAC,MAAsB,CAAC,CAAC;SACtC;KACF;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "nmr-processing",
|
|
3
|
-
"version": "9.0.
|
|
3
|
+
"version": "9.0.2-pre.1660221022",
|
|
4
4
|
"description": "Pure functions allowing to process NMR spectra.",
|
|
5
5
|
"main": "./lib/index.js",
|
|
6
6
|
"module": "./lib-esm/index.js",
|
|
@@ -69,7 +69,7 @@
|
|
|
69
69
|
"ml-matrix": "^6.10.2",
|
|
70
70
|
"ml-matrix-convolution": "^1.0.0",
|
|
71
71
|
"ml-matrix-peaks-finder": "^1.0.0",
|
|
72
|
-
"ml-peak-shape-generator": "^4.1.
|
|
72
|
+
"ml-peak-shape-generator": "^4.1.2",
|
|
73
73
|
"ml-simple-clustering": "^0.1.0",
|
|
74
74
|
"ml-sparse-matrix": "^2.1.0",
|
|
75
75
|
"ml-spectra-processing": "^11.12.0",
|
|
@@ -78,4 +78,4 @@
|
|
|
78
78
|
"openchemlib-utils": "^1.11.0",
|
|
79
79
|
"spectrum-generator": "^8.0.4"
|
|
80
80
|
}
|
|
81
|
-
}
|
|
81
|
+
}
|
|
@@ -93,13 +93,13 @@ const assignSignal = (
|
|
|
93
93
|
delta: NaN,
|
|
94
94
|
nbPeaks: 1,
|
|
95
95
|
kind: 'signal',
|
|
96
|
-
startX: peak.x - peak.width,
|
|
97
|
-
stopX: peak.x + peak.width,
|
|
96
|
+
startX: peak.x - peak.width / frequency,
|
|
97
|
+
stopX: peak.x + peak.width / frequency,
|
|
98
98
|
observe: frequency,
|
|
99
99
|
nucleus,
|
|
100
100
|
integralData: {
|
|
101
|
-
from: peak.x - peak.width * 3,
|
|
102
|
-
to: peak.x + peak.width * 3,
|
|
101
|
+
from: peak.x - (peak.width * 3) / frequency,
|
|
102
|
+
to: peak.x + (peak.width * 3) / frequency,
|
|
103
103
|
value: 0,
|
|
104
104
|
},
|
|
105
105
|
peaks: [
|
|
@@ -148,7 +148,6 @@ export function peaksToRanges(
|
|
|
148
148
|
}
|
|
149
149
|
|
|
150
150
|
let signals = detectSignals(data, peakList, signalOptions);
|
|
151
|
-
|
|
152
151
|
if (clean) {
|
|
153
152
|
for (let i = 0; i < signals.length; i++) {
|
|
154
153
|
if (Math.abs(signals[i].integralData.value) < clean) {
|
|
@@ -173,7 +172,7 @@ export function peaksToRanges(
|
|
|
173
172
|
sum = 0;
|
|
174
173
|
let peaksO = [];
|
|
175
174
|
for (let j = signal.maskPattern.length - 1; j >= 0; j--) {
|
|
176
|
-
sum += computeArea(signal.peaks[j]);
|
|
175
|
+
sum += computeArea(signal.peaks[j], frequency);
|
|
177
176
|
if (!signal.maskPattern[j]) {
|
|
178
177
|
let peakR = signal.peaks.splice(j, 1)[0];
|
|
179
178
|
peaksO.push({
|
|
@@ -185,7 +184,7 @@ export function peaksToRanges(
|
|
|
185
184
|
signal.mask2.splice(j, 1);
|
|
186
185
|
signal.maskPattern.splice(j, 1);
|
|
187
186
|
signal.nbPeaks--;
|
|
188
|
-
nHi += computeArea(peakR);
|
|
187
|
+
nHi += computeArea(peakR, frequency);
|
|
189
188
|
}
|
|
190
189
|
}
|
|
191
190
|
if (peaksO.length > 0) {
|
|
@@ -229,7 +228,6 @@ export function peaksToRanges(
|
|
|
229
228
|
}
|
|
230
229
|
}
|
|
231
230
|
}
|
|
232
|
-
|
|
233
231
|
let ranges: NMRRange[] = [];
|
|
234
232
|
for (let i = 0; i < signals.length; i++) {
|
|
235
233
|
let signal = signals[i];
|
|
@@ -306,7 +304,7 @@ export function detectSignals(
|
|
|
306
304
|
if (peak.kind) signal1D.kind = peak.kind;
|
|
307
305
|
signals.push(signal1D);
|
|
308
306
|
} else {
|
|
309
|
-
let tmp = peak.x + peak.width;
|
|
307
|
+
let tmp = peak.x + peak.width / frequency;
|
|
310
308
|
signal1D.stopX = Math.max(signal1D.stopX, tmp);
|
|
311
309
|
signal1D.startX = Math.min(signal1D.startX, tmp);
|
|
312
310
|
signal1D.nbPeaks++;
|
|
@@ -317,11 +315,11 @@ export function detectSignals(
|
|
|
317
315
|
});
|
|
318
316
|
signal1D.integralData.from = Math.min(
|
|
319
317
|
signal1D.integralData.from,
|
|
320
|
-
peak.x - peak.width * 3,
|
|
318
|
+
peak.x - (peak.width * 3) / frequency,
|
|
321
319
|
);
|
|
322
320
|
signal1D.integralData.to = Math.max(
|
|
323
321
|
signal1D.integralData.to,
|
|
324
|
-
peak.x + peak.width * 3,
|
|
322
|
+
peak.x + (peak.width * 3) / frequency,
|
|
325
323
|
);
|
|
326
324
|
if (peak.kind) signal1D.kind = peak.kind;
|
|
327
325
|
}
|
|
@@ -334,7 +332,7 @@ export function detectSignals(
|
|
|
334
332
|
let integralPeaks = 0;
|
|
335
333
|
|
|
336
334
|
for (const peak of peaks) {
|
|
337
|
-
let area = computeArea(peak);
|
|
335
|
+
let area = computeArea(peak, frequency);
|
|
338
336
|
chemicalShift += peak.x * area;
|
|
339
337
|
integralPeaks += area;
|
|
340
338
|
}
|
|
@@ -364,10 +362,8 @@ export function detectSignals(
|
|
|
364
362
|
|
|
365
363
|
/**
|
|
366
364
|
* Return the area of a Lorentzian function
|
|
367
|
-
* @param {object} peak - object with peak information
|
|
368
|
-
* @return {Number}
|
|
369
365
|
* @private
|
|
370
366
|
*/
|
|
371
|
-
function computeArea(peak: Peak1DIntern) {
|
|
372
|
-
return Math.abs(peak.intensity * peak.width * 1.57); // todo add an option with this value: 1.772453851
|
|
367
|
+
function computeArea(peak: Peak1DIntern, frequency: number) {
|
|
368
|
+
return Math.abs(((peak.intensity * peak.width) / frequency) * 1.57); // todo add an option with this value: 1.772453851
|
|
373
369
|
}
|
package/src/peaks/peaksToXY.ts
CHANGED
|
@@ -8,6 +8,16 @@ import { convertWidthToPPM } from './util/convertWidthToPPM';
|
|
|
8
8
|
*/
|
|
9
9
|
|
|
10
10
|
export interface PeaksToXYOptions extends OptionsSG1D {
|
|
11
|
+
/**
|
|
12
|
+
* First x value (inclusive).
|
|
13
|
+
* @default `firstPeak.x + firstPeak.width * 3`
|
|
14
|
+
*/
|
|
15
|
+
from?: number;
|
|
16
|
+
/**
|
|
17
|
+
* Last x value (inclusive).
|
|
18
|
+
* @default `lastPeak.x + lastPeak.width * 3`
|
|
19
|
+
*/
|
|
20
|
+
to?: number;
|
|
11
21
|
/**
|
|
12
22
|
* frequency of the spectrum
|
|
13
23
|
*/
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@@ -15,14 +25,37 @@ export interface PeaksToXYOptions extends OptionsSG1D {
|
|
|
15
25
|
}
|
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16
26
|
|
|
17
27
|
export function peaksToXY(peaks: NMRPeak1D[], options: PeaksToXYOptions) {
|
|
18
|
-
const {
|
|
28
|
+
const { frequency, nbPoints = 1024, shape } = options;
|
|
29
|
+
const newPeaks = convertWidthToPPM(peaks, { frequency });
|
|
19
30
|
|
|
20
|
-
return generateSpectrum(
|
|
31
|
+
return generateSpectrum(newPeaks, {
|
|
21
32
|
generator: {
|
|
22
|
-
|
|
23
|
-
to,
|
|
33
|
+
...getFromTo(newPeaks, options),
|
|
24
34
|
nbPoints,
|
|
25
35
|
shape,
|
|
26
36
|
},
|
|
27
37
|
});
|
|
28
38
|
}
|
|
39
|
+
|
|
40
|
+
function getFromTo(newPeaks: NMRPeak1D[], options: PeaksToXYOptions) {
|
|
41
|
+
if ('to' in options && 'from' in options) {
|
|
42
|
+
return {
|
|
43
|
+
from: options.from,
|
|
44
|
+
to: options.to,
|
|
45
|
+
};
|
|
46
|
+
}
|
|
47
|
+
|
|
48
|
+
newPeaks.sort((a, b) => a.x - b.x);
|
|
49
|
+
const firstPeak = newPeaks[0];
|
|
50
|
+
const lastPeak = newPeaks[newPeaks.length - 1];
|
|
51
|
+
|
|
52
|
+
const {
|
|
53
|
+
from = firstPeak.x - firstPeak.width * 2,
|
|
54
|
+
to = lastPeak.x + lastPeak.width * 2,
|
|
55
|
+
} = options;
|
|
56
|
+
|
|
57
|
+
return {
|
|
58
|
+
from,
|
|
59
|
+
to,
|
|
60
|
+
};
|
|
61
|
+
}
|
|
@@ -6,22 +6,29 @@ export type NMRPeak1DWithShape = MakeMandatory<NMRPeak1D, 'shape'>;
|
|
|
6
6
|
export interface ConvertWidthOptions {
|
|
7
7
|
convertTo: string & { _kind?: 'hz' | 'ppm' };
|
|
8
8
|
frequency: number;
|
|
9
|
+
output?: NMRPeak1D[];
|
|
9
10
|
}
|
|
10
11
|
/**
|
|
11
12
|
* convert width and fwhm to ppm
|
|
12
13
|
*/
|
|
13
14
|
export function convertWidth(peaks: NMRPeak1D[], options: ConvertWidthOptions) {
|
|
14
|
-
const {
|
|
15
|
+
const {
|
|
16
|
+
frequency,
|
|
17
|
+
convertTo,
|
|
18
|
+
output = JSON.parse(JSON.stringify(peaks)),
|
|
19
|
+
} = options;
|
|
20
|
+
|
|
15
21
|
const convert = getConverter(convertTo, frequency);
|
|
16
|
-
|
|
22
|
+
|
|
23
|
+
for (const peak of output) {
|
|
17
24
|
peak.width = convert(peak.width);
|
|
18
25
|
if (hasShape(peak)) {
|
|
19
26
|
if (peak.shape.fwhm) {
|
|
20
27
|
peak.shape.fwhm = convert(peak.shape.fwhm);
|
|
21
28
|
}
|
|
22
29
|
}
|
|
23
|
-
|
|
24
|
-
|
|
30
|
+
}
|
|
31
|
+
return output;
|
|
25
32
|
}
|
|
26
33
|
|
|
27
34
|
function hasShape(peak: NMRPeak1D): peak is NMRPeak1DWithShape {
|
|
@@ -1,7 +1,9 @@
|
|
|
1
1
|
import { NMRPeak1D } from '../NMRPeak1D';
|
|
2
2
|
|
|
3
|
-
import { convertWidth } from './convertWidth';
|
|
3
|
+
import { convertWidth, ConvertWidthOptions } from './convertWidth';
|
|
4
4
|
|
|
5
|
-
export
|
|
6
|
-
|
|
5
|
+
export type ConvertWidthTo = Omit<ConvertWidthOptions, 'convertTo'>;
|
|
6
|
+
|
|
7
|
+
export function convertWidthToHz(peaks: NMRPeak1D[], options: ConvertWidthTo) {
|
|
8
|
+
return convertWidth(peaks, { ...options, convertTo: 'hz' });
|
|
7
9
|
}
|
|
@@ -1,7 +1,8 @@
|
|
|
1
1
|
import { NMRPeak1D } from '../NMRPeak1D';
|
|
2
2
|
|
|
3
3
|
import { convertWidth } from './convertWidth';
|
|
4
|
+
import { ConvertWidthTo } from './convertWidthToHz';
|
|
4
5
|
|
|
5
|
-
export function convertWidthToPPM(peaks: NMRPeak1D[],
|
|
6
|
-
return convertWidth(peaks, {
|
|
6
|
+
export function convertWidthToPPM(peaks: NMRPeak1D[], options: ConvertWidthTo) {
|
|
7
|
+
return convertWidth(peaks, { ...options, convertTo: 'ppm' });
|
|
7
8
|
}
|
|
@@ -210,6 +210,7 @@ export default {
|
|
|
210
210
|
// Before to return, change the units of peaksComp from Hz to PPM again
|
|
211
211
|
for (let peakComp of signal.peaksComp) {
|
|
212
212
|
peakComp.x /= signal.observe;
|
|
213
|
+
peakComp.width *= signal.observe;
|
|
213
214
|
}
|
|
214
215
|
return signal;
|
|
215
216
|
},
|
|
@@ -471,7 +472,7 @@ function symmetrize(
|
|
|
471
472
|
peaks[i] = {
|
|
472
473
|
x: peak[jAxis] * newSignal.observe,
|
|
473
474
|
intensity: peak[intensity],
|
|
474
|
-
width: peak.width,
|
|
475
|
+
width: peak.width / newSignal.observe,
|
|
475
476
|
};
|
|
476
477
|
}
|
|
477
478
|
// Join the peaks that are closer than 0.25 Hz
|