nmr-processing 10.0.7 → 11.0.1
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/datum/data1d/utils/mapIntegrals.d.ts +2 -2
- package/lib/datum/data1d/utils/mapIntegrals.js +7 -7
- package/lib/datum/data1d/utils/mapIntegrals.js.map +1 -1
- package/lib/datum/data1d/utils/mapPeaks.d.ts +6 -1
- package/lib/datum/data1d/utils/mapPeaks.js +2 -1
- package/lib/datum/data1d/utils/mapPeaks.js.map +1 -1
- package/lib/datum/data1d/utils/mapRanges.d.ts +12 -4
- package/lib/datum/data1d/utils/mapRanges.js +22 -12
- package/lib/datum/data1d/utils/mapRanges.js.map +1 -1
- package/lib/datum/data1d/utils/mapValues.d.ts +4 -4
- package/lib/datum/data2d/utils/mapZones.d.ts +32 -12
- package/lib/datum/data2d/utils/mapZones.js +67 -8
- package/lib/datum/data2d/utils/mapZones.js.map +1 -1
- package/lib/index.d.ts +1 -0
- package/lib/index.js +1 -0
- package/lib/index.js.map +1 -1
- package/lib/peaks/NMRPeak1D.d.ts +1 -0
- package/lib/types/Integral.d.ts +2 -2
- package/lib/types/Peaks/Peak2D.d.ts +3 -3
- package/lib/types/Ranges/Ranges.d.ts +2 -2
- package/lib/types/Signals/Signal1D.d.ts +1 -1
- package/lib/types/Signals/Signal2D.d.ts +1 -1
- package/lib/types/Zones/Zone.d.ts +2 -0
- package/lib/utilities/getSum.js +1 -1
- package/lib/utilities/getSum.js.map +1 -1
- package/lib-esm/datum/data1d/utils/mapIntegrals.js +7 -7
- package/lib-esm/datum/data1d/utils/mapIntegrals.js.map +1 -1
- package/lib-esm/datum/data1d/utils/mapPeaks.js +1 -1
- package/lib-esm/datum/data1d/utils/mapPeaks.js.map +1 -1
- package/lib-esm/datum/data1d/utils/mapRanges.js +22 -12
- package/lib-esm/datum/data1d/utils/mapRanges.js.map +1 -1
- package/lib-esm/datum/data2d/utils/mapZones.js +67 -8
- package/lib-esm/datum/data2d/utils/mapZones.js.map +1 -1
- package/lib-esm/index.js +1 -0
- package/lib-esm/index.js.map +1 -1
- package/lib-esm/utilities/getSum.js +1 -1
- package/lib-esm/utilities/getSum.js.map +1 -1
- package/package.json +3 -3
- package/src/datum/data1d/utils/mapIntegrals.ts +7 -7
- package/src/datum/data1d/utils/mapPeaks.ts +6 -1
- package/src/datum/data1d/utils/mapRanges.ts +23 -12
- package/src/datum/data2d/utils/mapZones.ts +69 -8
- package/src/index.ts +1 -0
- package/src/peaks/NMRPeak1D.ts +1 -0
- package/src/types/Integral.ts +2 -2
- package/src/types/Peaks/Peak2D.ts +3 -3
- package/src/types/Ranges/Ranges.ts +2 -2
- package/src/types/Signals/Signal1D.ts +1 -1
- package/src/types/Signals/Signal2D.ts +1 -1
- package/src/types/Zones/Zone.ts +2 -0
- package/src/utilities/getSum.ts +1 -1
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@@ -4,6 +4,7 @@ import { DatumKind } from '../../../constants/SignalsKinds';
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import { signalMultiplicityPattern } from '../../../signal/signalMultiplicityPattern';
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import { getShiftX } from './getShiftX';
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import { getSpectrumErrorValue } from './getSpectrumErrorValue';
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+
import { getPeakDelta } from './mapPeaks';
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function checkRange(range, spectrum, error) {
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// check if the range is already exists
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for (const { from, to } of spectrum.ranges?.values || []) {
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@@ -14,36 +15,36 @@ function checkRange(range, spectrum, error) {
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}
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}
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function getRange(range, shiftTarget, shift) {
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const {
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const { originalFrom, originalTo, from, to } = range;
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if (shiftTarget === 'origin') {
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return {
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-
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originalFrom: from - shift,
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originalTo: to - shift,
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from,
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to,
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};
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}
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else {
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return {
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-
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from: (
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to: (
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originalFrom,
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originalTo,
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from: (originalFrom || 0) + shift,
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to: (originalTo || 0) + shift,
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};
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}
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}
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function getSignalDelta(signal, shiftTarget, shift) {
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const { delta,
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const { delta, originalDelta } = signal;
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if (shiftTarget === 'origin') {
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return {
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-
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originalDelta: delta - shift,
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delta,
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};
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}
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else {
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return {
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delta: (
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originalDelta,
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delta: (originalDelta || 0) + shift,
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};
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}
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}
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@@ -80,10 +81,19 @@ export function mapRanges(ranges, spectrum, options = {}) {
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const rangeBoundary = getRange(range, shiftTarget, shiftX);
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const absolute = xyIntegration({ x, y: re }, { from: rangeBoundary.from, to: rangeBoundary.to, reverse: true });
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const signals = range.signals.map((signal) => {
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const { kind = null, id, ...resSignal } = signal;
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const { kind = null, id, peaks: inputPeaks = [], ...resSignal } = signal;
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const peaks = inputPeaks.map((peak) => {
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const peakDelta = getPeakDelta(peak, shiftTarget, shiftX);
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return {
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id: peak?.id || v4(),
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...peak,
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...peakDelta,
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};
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});
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return {
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kind: kind || 'signal',
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id: id || v4(),
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peaks,
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...resSignal,
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...getSignalDelta(signal, shiftTarget, shiftX),
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};
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@@ -1 +1 @@
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1
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-
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1
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@@ -10,11 +10,11 @@ function getSignal(signal, shiftTarget, shift) {
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...signal,
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x: {
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...x,
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...y,
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...signal,
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delta: x.originalDelta + shift.x,
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y: {
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...y,
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}
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}
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function getZoneAxis(zone, shiftTarget, shift) {
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const { x, y } = zone;
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if (shiftTarget === 'origin') {
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return {
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x: {
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...x,
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originalFrom: x.from - shift.x,
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originalTo: x.to - shift.x,
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},
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y: {
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...y,
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},
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};
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}
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};
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}
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function getPeak(peak, shiftTarget, shift) {
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const { x, y, originalX = 0, originalY = 0 } = peak;
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};
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}
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}
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export function mapZones(zones, datum, options = {}) {
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const { checkIsExisting = true, shiftTarget = 'origin' } = options;
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const shift = getShift(datum);
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_zones = zones.filter((zone) => !isZoneExists(zone, datum, error));
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}
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return _zones.map((zone) => {
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zone.x = zone.x || { from: 0, to: 0 };
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zone.y = zone.y || { from: 0, to: 0 };
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const signals = zone.signals.map((signal) => {
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const { id, kind } = signal;
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let peaks;
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if (signal?.peaks) {
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peaks = (signal?.peaks || []).map((peak) => {
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const peakDelta = getPeak(peak, shiftTarget, shift);
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return {
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...peak,
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+
...peakDelta,
|
|
103
|
+
id: peak?.id || v4(),
|
|
104
|
+
};
|
|
105
|
+
});
|
|
106
|
+
}
|
|
48
107
|
return {
|
|
49
108
|
...getSignal(signal, shiftTarget, shift),
|
|
109
|
+
peaks,
|
|
50
110
|
id: id || v4(),
|
|
51
111
|
kind: kind || 'signal',
|
|
52
112
|
};
|
|
@@ -54,8 +114,7 @@ export function mapZones(zones, datum, options = {}) {
|
|
|
54
114
|
return {
|
|
55
115
|
...zone,
|
|
56
116
|
id: zone.id || v4(),
|
|
57
|
-
|
|
58
|
-
y: { from: y.from, to: y.to },
|
|
117
|
+
...getZoneAxis(zone, shiftTarget, shift),
|
|
59
118
|
signals,
|
|
60
119
|
kind: zone.kind || DatumKind.signal,
|
|
61
120
|
};
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"mapZones.js","sourceRoot":"","sources":["../../../../src/datum/data2d/utils/mapZones.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,EAAE,MAAM,cAAc,CAAC;AAElC,OAAO,EAAE,SAAS,EAAE,MAAM,iCAAiC,CAAC;AAM5D,OAAO,EAAE,uBAAuB,EAAE,MAAM,2BAA2B,CAAC;AACpE,OAAO,EAAE,QAAQ,EAAW,MAAM,YAAY,CAAC;AAC/C,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;
|
|
1
|
+
{"version":3,"file":"mapZones.js","sourceRoot":"","sources":["../../../../src/datum/data2d/utils/mapZones.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,EAAE,MAAM,cAAc,CAAC;AAElC,OAAO,EAAE,SAAS,EAAE,MAAM,iCAAiC,CAAC;AAM5D,OAAO,EAAE,uBAAuB,EAAE,MAAM,2BAA2B,CAAC;AACpE,OAAO,EAAE,QAAQ,EAAW,MAAM,YAAY,CAAC;AAC/C,OAAO,EAAE,YAAY,EAAE,MAAM,gBAAgB,CAAC;AAG9C,SAAS,SAAS,CAAC,MAAgB,EAAE,WAAwB,EAAE,KAAc;IAC3E,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,MAAM,CAAC;IAExB,IAAI,WAAW,KAAK,QAAQ,EAAE;QAC5B,OAAO;YACL,GAAG,MAAM;YACT,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,aAAa,EAAE,CAAC,CAAC,KAAK,GAAG,KAAK,CAAC,CAAC;aACjC;YACD,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,aAAa,EAAE,CAAC,CAAC,KAAK,GAAG,KAAK,CAAC,CAAC;aACjC;SACF,CAAC;KACH;SAAM;QACL,OAAO;YACL,GAAG,MAAM;YACT,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,KAAK,EAAE,CAAC,CAAC,aAAa,GAAG,KAAK,CAAC,CAAC;aACjC;YACD,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,KAAK,EAAE,CAAC,CAAC,aAAa,GAAG,KAAK,CAAC,CAAC;aACjC;SACF,CAAC;KACH;AACH,CAAC;AAED,SAAS,WAAW,CAAC,IAAU,EAAE,WAAwB,EAAE,KAAc;IACvE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,IAAI,CAAC;IAEtB,IAAI,WAAW,KAAK,QAAQ,EAAE;QAC5B,OAAO;YACL,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,YAAY,EAAE,CAAC,CAAC,IAAI,GAAG,KAAK,CAAC,CAAC;gBAC9B,UAAU,EAAE,CAAC,CAAC,EAAE,GAAG,KAAK,CAAC,CAAC;aAC3B;YACD,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,YAAY,EAAE,CAAC,CAAC,IAAI,GAAG,KAAK,CAAC,CAAC;gBAC9B,UAAU,EAAE,CAAC,CAAC,EAAE,GAAG,KAAK,CAAC,CAAC;aAC3B;SACF,CAAC;KACH;SAAM;QACL,OAAO;YACL,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,IAAI,EAAE,CAAC,CAAC,EAAE,YAAY,IAAI,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC;gBACtC,EAAE,EAAE,CAAC,CAAC,EAAE,UAAU,IAAI,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC;aACnC;YACD,CAAC,EAAE;gBACD,GAAG,CAAC;gBACJ,IAAI,EAAE,CAAC,CAAC,EAAE,YAAY,IAAI,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC;gBACtC,EAAE,EAAE,CAAC,CAAC,EAAE,UAAU,IAAI,CAAC,CAAC,GAAG,KAAK,CAAC,CAAC;aACnC;SACF,CAAC;KACH;AACH,CAAC;AACD,SAAS,OAAO,CAAC,IAAY,EAAE,WAAwB,EAAE,KAAc;IACrE,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,SAAS,GAAG,CAAC,EAAE,SAAS,GAAG,CAAC,EAAE,GAAG,IAAI,CAAC;IAEpD,IAAI,WAAW,KAAK,QAAQ,EAAE;QAC5B,OAAO;YACL,GAAG,IAAI;YACP,SAAS,EAAE,CAAC,GAAG,KAAK,CAAC,CAAC;YACtB,SAAS,EAAE,CAAC,GAAG,KAAK,CAAC,CAAC;SACvB,CAAC;KACH;SAAM;QACL,OAAO;YACL,GAAG,IAAI;YACP,CAAC,EAAE,SAAS,GAAG,KAAK,CAAC,CAAC;YACtB,CAAC,EAAE,SAAS,GAAG,KAAK,CAAC,CAAC;SACvB,CAAC;KACH;AACH,CAAC;AAED,MAAM,UAAU,QAAQ,CACtB,KAAa,EACb,KAAc,EACd,UAAsB,EAAE;IAExB,MAAM,EAAE,eAAe,GAAG,IAAI,EAAE,WAAW,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IACnE,MAAM,KAAK,GAAG,QAAQ,CAAC,KAAK,CAAC,CAAC;IAC9B,MAAM,KAAK,GAAG,uBAAuB,CAAC,KAAK,CAAC,CAAC;IAE7C,IAAI,MAAM,GAAW,KAAK,CAAC;IAE3B,IAAI,eAAe,EAAE;QACnB,MAAM,GAAG,KAAK,CAAC,MAAM,CAAC,CAAC,IAAI,EAAE,EAAE,CAAC,CAAC,YAAY,CAAC,IAAI,EAAE,KAAK,EAAE,KAAK,CAAC,CAAC,CAAC;KACpE;IAED,OAAO,MAAM,CAAC,GAAG,CAAC,CAAC,IAAU,EAAE,EAAE;QAC/B,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,IAAI,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC;QACtC,IAAI,CAAC,CAAC,GAAG,IAAI,CAAC,CAAC,IAAI,EAAE,IAAI,EAAE,CAAC,EAAE,EAAE,EAAE,CAAC,EAAE,CAAC;QAEtC,MAAM,OAAO,GAAG,IAAI,CAAC,OAAO,CAAC,GAAG,CAAC,CAAC,MAAM,EAAE,EAAE;YAC1C,MAAM,EAAE,EAAE,EAAE,IAAI,EAAE,GAAG,MAAM,CAAC;YAC5B,IAAI,KAAK,CAAC;YACV,IAAI,MAAM,EAAE,KAAK,EAAE;gBACjB,KAAK,GAAG,CAAC,MAAM,EAAE,KAAK,IAAI,EAAE,CAAC,CAAC,GAAG,CAAC,CAAC,IAAI,EAAE,EAAE;oBACzC,MAAM,SAAS,GAAG,OAAO,CAAC,IAAI,EAAE,WAAW,EAAE,KAAK,CAAC,CAAC;oBACpD,OAAO;wBACL,GAAG,IAAI;wBACP,GAAG,SAAS;wBACZ,EAAE,EAAE,IAAI,EAAE,EAAE,IAAI,EAAE,EAAE;qBACrB,CAAC;gBACJ,CAAC,CAAC,CAAC;aACJ;YACD,OAAO;gBACL,GAAG,SAAS,CAAC,MAAM,EAAE,WAAW,EAAE,KAAK,CAAC;gBACxC,KAAK;gBACL,EAAE,EAAE,EAAE,IAAI,EAAE,EAAE;gBACd,IAAI,EAAE,IAAI,IAAI,QAAQ;aACvB,CAAC;QACJ,CAAC,CAAC,CAAC;QAEH,OAAO;YACL,GAAG,IAAI;YACP,EAAE,EAAE,IAAI,CAAC,EAAE,IAAI,EAAE,EAAE;YACnB,GAAG,WAAW,CAAC,IAAI,EAAE,WAAW,EAAE,KAAK,CAAC;YACxC,OAAO;YACP,IAAI,EAAE,IAAI,CAAC,IAAI,IAAI,SAAS,CAAC,MAAM;SACpC,CAAC;IACJ,CAAC,CAAC,CAAC;AACL,CAAC"}
|
package/lib-esm/index.js
CHANGED
|
@@ -51,6 +51,7 @@ export * from './datum/data1d/utils/getShiftX';
|
|
|
51
51
|
export * from './datum/data1d/utils/getSpectrumErrorValue';
|
|
52
52
|
export * from './datum/data1d/utils/mapPeaks';
|
|
53
53
|
export * from './datum/data1d/utils/mapRanges';
|
|
54
|
+
export * from './datum/data2d/utils/mapZones';
|
|
54
55
|
export * from './datum/data1d/utils/mapIntegrals';
|
|
55
56
|
export * from './datum/data1d/utils/updateRanges';
|
|
56
57
|
export * from './datum/data1d/utils/checkIntegralKind';
|
package/lib-esm/index.js.map
CHANGED
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,0BAA0B,CAAC;AACzC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AACvC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,wBAAwB,CAAC;AACvC,cAAc,iCAAiC,CAAC;AAChD,cAAc,8BAA8B,CAAC;AAC7C,cAAc,oCAAoC,CAAC;AAEnD,cAAc,sBAAsB,CAAC;AACrC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,oCAAoC,CAAC;AACnD,cAAc,sCAAsC,CAAC;AAErD,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AACzC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,6BAA6B,CAAC;AAC5C,cAAc,uBAAuB,CAAC;AACtC,cAAc,2BAA2B,CAAC;AAE1C,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC;AAE1C,cAAc,kCAAkC,CAAC;AAEjD,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAC7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,kCAAkC,CAAC;AACjD,cAAc,mCAAmC,CAAC;AAElD,cAAc,iBAAiB,CAAC;AAChC,OAAO,KAAK,cAAc,MAAM,wBAAwB,CAAC;AACzD,cAAc,gCAAgC,CAAC;AAC/C,cAAc,4CAA4C,CAAC;AAC3D,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,mCAAmC,CAAC;AAClD,cAAc,mCAAmC,CAAC;AAClD,cAAc,wCAAwC,CAAC;AACvD,cAAc,iDAAiD,CAAC;AAChE,cAAc,oDAAoD,CAAC;AACnE,OAAO,KAAK,cAAc,MAAM,qCAAqC,CAAC"}
|
|
1
|
+
{"version":3,"file":"index.js","sourceRoot":"","sources":["../src/index.ts"],"names":[],"mappings":"AAAA,cAAc,oBAAoB,CAAC;AACnC,cAAc,wBAAwB,CAAC;AACvC,cAAc,0BAA0B,CAAC;AACzC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mBAAmB,CAAC;AAClC,cAAc,kBAAkB,CAAC;AAEjC,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,6BAA6B,CAAC;AAE5C,cAAc,sBAAsB,CAAC;AACrC,cAAc,qBAAqB,CAAC;AAEpC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,uBAAuB,CAAC;AACtC,cAAc,wBAAwB,CAAC;AACvC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,wBAAwB,CAAC;AACvC,cAAc,iCAAiC,CAAC;AAChD,cAAc,8BAA8B,CAAC;AAC7C,cAAc,oCAAoC,CAAC;AAEnD,cAAc,sBAAsB,CAAC;AACrC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,oCAAoC,CAAC;AACnD,cAAc,sCAAsC,CAAC;AAErD,cAAc,uBAAuB,CAAC;AACtC,cAAc,6BAA6B,CAAC;AAC5C,cAAc,0BAA0B,CAAC;AACzC,cAAc,8BAA8B,CAAC;AAE7C,cAAc,yBAAyB,CAAC;AACxC,cAAc,0BAA0B,CAAC;AACzC,cAAc,0BAA0B,CAAC;AAEzC,cAAc,2BAA2B,CAAC;AAC1C,cAAc,6BAA6B,CAAC;AAC5C,cAAc,uBAAuB,CAAC;AACtC,cAAc,2BAA2B,CAAC;AAE1C,cAAc,yBAAyB,CAAC;AACxC,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAE7C,cAAc,4BAA4B,CAAC;AAC3C,cAAc,4BAA4B,CAAC;AAE3C,cAAc,2BAA2B,CAAC;AAE1C,cAAc,kCAAkC,CAAC;AAEjD,cAAc,8BAA8B,CAAC;AAC7C,cAAc,8BAA8B,CAAC;AAC7C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,kCAAkC,CAAC;AACjD,cAAc,mCAAmC,CAAC;AAElD,cAAc,iBAAiB,CAAC;AAChC,OAAO,KAAK,cAAc,MAAM,wBAAwB,CAAC;AACzD,cAAc,gCAAgC,CAAC;AAC/C,cAAc,4CAA4C,CAAC;AAC3D,cAAc,+BAA+B,CAAC;AAC9C,cAAc,gCAAgC,CAAC;AAC/C,cAAc,+BAA+B,CAAC;AAC9C,cAAc,mCAAmC,CAAC;AAClD,cAAc,mCAAmC,CAAC;AAClD,cAAc,wCAAwC,CAAC;AACvD,cAAc,iDAAiD,CAAC;AAChE,cAAc,oDAAoD,CAAC;AACnE,OAAO,KAAK,cAAc,MAAM,qCAAqC,CAAC"}
|
|
@@ -10,7 +10,7 @@ export function getSum(values, key, check = null) {
|
|
|
10
10
|
for (const current of values) {
|
|
11
11
|
if (check?.(current)) {
|
|
12
12
|
const value = current[key];
|
|
13
|
-
if (!value ||
|
|
13
|
+
if (!value || typeof value !== 'number')
|
|
14
14
|
continue;
|
|
15
15
|
sum += Math.abs(value);
|
|
16
16
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getSum.js","sourceRoot":"","sources":["../../src/utilities/getSum.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,MAAM,UAAU,MAAM,CACpB,MAAc,EACd,GAAe,EACf,QAA2C,IAAI;IAE/C,IAAI,GAAG,GAAG,CAAC,CAAC;IACZ,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,KAAK,EAAE,CAAC,OAAO,CAAC,EAAE;YACpB,MAAM,KAAK,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC;YAC3B,IAAI,CAAC,KAAK,IAAI,KAAK,
|
|
1
|
+
{"version":3,"file":"getSum.js","sourceRoot":"","sources":["../../src/utilities/getSum.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,MAAM,UAAU,MAAM,CACpB,MAAc,EACd,GAAe,EACf,QAA2C,IAAI;IAE/C,IAAI,GAAG,GAAG,CAAC,CAAC;IACZ,KAAK,MAAM,OAAO,IAAI,MAAM,EAAE;QAC5B,IAAI,KAAK,EAAE,CAAC,OAAO,CAAC,EAAE;YACpB,MAAM,KAAK,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC;YAC3B,IAAI,CAAC,KAAK,IAAI,OAAO,KAAK,KAAK,QAAQ;gBAAE,SAAS;YAClD,GAAG,IAAI,IAAI,CAAC,GAAG,CAAC,KAAK,CAAC,CAAC;SACxB;KACF;IACD,OAAO,GAAG,CAAC;AACb,CAAC"}
|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "nmr-processing",
|
|
3
|
-
"version": "
|
|
3
|
+
"version": "11.0.1",
|
|
4
4
|
"description": "Pure functions allowing to process NMR spectra.",
|
|
5
5
|
"main": "./lib/index.js",
|
|
6
6
|
"module": "./lib-esm/index.js",
|
|
@@ -52,7 +52,7 @@
|
|
|
52
52
|
"prettier": "^3.0.1",
|
|
53
53
|
"rimraf": "^5.0.1",
|
|
54
54
|
"ts-jest": "^29.1.1",
|
|
55
|
-
"typescript": "
|
|
55
|
+
"typescript": "~5.1.6"
|
|
56
56
|
},
|
|
57
57
|
"dependencies": {
|
|
58
58
|
"@lukeed/uuid": "^2.0.1",
|
|
@@ -83,4 +83,4 @@
|
|
|
83
83
|
"openchemlib-utils": "^5.2.0",
|
|
84
84
|
"spectrum-generator": "^8.0.8"
|
|
85
85
|
}
|
|
86
|
-
}
|
|
86
|
+
}
|
|
@@ -8,20 +8,20 @@ import { Entry1D } from '../Entry1D';
|
|
|
8
8
|
import { getShiftX } from './getShiftX';
|
|
9
9
|
|
|
10
10
|
function getRange(integral: Integral, shiftTarget: ShiftTarget, shift: number) {
|
|
11
|
-
const {
|
|
11
|
+
const { originalFrom, originalTo, from, to } = integral;
|
|
12
12
|
if (shiftTarget === 'origin') {
|
|
13
13
|
return {
|
|
14
|
-
|
|
15
|
-
|
|
14
|
+
originalFrom: from - shift,
|
|
15
|
+
originalTo: to - shift,
|
|
16
16
|
from,
|
|
17
17
|
to,
|
|
18
18
|
};
|
|
19
19
|
} else {
|
|
20
20
|
return {
|
|
21
|
-
|
|
22
|
-
|
|
23
|
-
from:
|
|
24
|
-
to:
|
|
21
|
+
originalFrom,
|
|
22
|
+
originalTo,
|
|
23
|
+
from: originalFrom + shift,
|
|
24
|
+
to: originalTo + shift,
|
|
25
25
|
};
|
|
26
26
|
}
|
|
27
27
|
}
|
|
@@ -6,6 +6,7 @@ import { Entry1D } from '../Entry1D';
|
|
|
6
6
|
|
|
7
7
|
import { getShiftX } from './getShiftX';
|
|
8
8
|
import { getSpectrumErrorValue } from './getSpectrumErrorValue';
|
|
9
|
+
import { NMRPeak1D } from '../../..';
|
|
9
10
|
|
|
10
11
|
function isExists(peak: Peak1D, spectrum: Entry1D, error: number) {
|
|
11
12
|
// check if the Peak is already exists
|
|
@@ -17,7 +18,11 @@ function isExists(peak: Peak1D, spectrum: Entry1D, error: number) {
|
|
|
17
18
|
return false;
|
|
18
19
|
}
|
|
19
20
|
|
|
20
|
-
function getPeakDelta(
|
|
21
|
+
export function getPeakDelta(
|
|
22
|
+
peak: Peak1D | NMRPeak1D,
|
|
23
|
+
shiftTarget: ShiftTarget,
|
|
24
|
+
shift: number,
|
|
25
|
+
) {
|
|
21
26
|
const { originalX = 0, x } = peak;
|
|
22
27
|
if (shiftTarget === 'origin') {
|
|
23
28
|
return {
|
|
@@ -11,6 +11,7 @@ import { Entry1D } from '../Entry1D';
|
|
|
11
11
|
|
|
12
12
|
import { getShiftX } from './getShiftX';
|
|
13
13
|
import { getSpectrumErrorValue } from './getSpectrumErrorValue';
|
|
14
|
+
import { getPeakDelta } from './mapPeaks';
|
|
14
15
|
|
|
15
16
|
function checkRange(range: Range, spectrum: Entry1D, error: number) {
|
|
16
17
|
// check if the range is already exists
|
|
@@ -29,20 +30,20 @@ function getRange(
|
|
|
29
30
|
shiftTarget: 'origin' | 'current',
|
|
30
31
|
shift: number,
|
|
31
32
|
) {
|
|
32
|
-
const {
|
|
33
|
+
const { originalFrom, originalTo, from, to } = range;
|
|
33
34
|
if (shiftTarget === 'origin') {
|
|
34
35
|
return {
|
|
35
|
-
|
|
36
|
-
|
|
36
|
+
originalFrom: from - shift,
|
|
37
|
+
originalTo: to - shift,
|
|
37
38
|
from,
|
|
38
39
|
to,
|
|
39
40
|
};
|
|
40
41
|
} else {
|
|
41
42
|
return {
|
|
42
|
-
|
|
43
|
-
|
|
44
|
-
from: (
|
|
45
|
-
to: (
|
|
43
|
+
originalFrom,
|
|
44
|
+
originalTo,
|
|
45
|
+
from: (originalFrom || 0) + shift,
|
|
46
|
+
to: (originalTo || 0) + shift,
|
|
46
47
|
};
|
|
47
48
|
}
|
|
48
49
|
}
|
|
@@ -52,16 +53,16 @@ function getSignalDelta(
|
|
|
52
53
|
shiftTarget: ShiftTarget,
|
|
53
54
|
shift: number,
|
|
54
55
|
) {
|
|
55
|
-
const { delta,
|
|
56
|
+
const { delta, originalDelta } = signal;
|
|
56
57
|
if (shiftTarget === 'origin') {
|
|
57
58
|
return {
|
|
58
|
-
|
|
59
|
+
originalDelta: delta - shift,
|
|
59
60
|
delta,
|
|
60
61
|
};
|
|
61
62
|
} else {
|
|
62
63
|
return {
|
|
63
|
-
|
|
64
|
-
delta: (
|
|
64
|
+
originalDelta,
|
|
65
|
+
delta: (originalDelta || 0) + shift,
|
|
65
66
|
};
|
|
66
67
|
}
|
|
67
68
|
}
|
|
@@ -112,10 +113,20 @@ export function mapRanges(
|
|
|
112
113
|
{ from: rangeBoundary.from, to: rangeBoundary.to, reverse: true },
|
|
113
114
|
);
|
|
114
115
|
const signals = range.signals.map((signal) => {
|
|
115
|
-
const { kind = null, id, ...resSignal } = signal;
|
|
116
|
+
const { kind = null, id, peaks: inputPeaks = [], ...resSignal } = signal;
|
|
117
|
+
|
|
118
|
+
const peaks = inputPeaks.map((peak) => {
|
|
119
|
+
const peakDelta = getPeakDelta(peak, shiftTarget, shiftX);
|
|
120
|
+
return {
|
|
121
|
+
id: peak?.id || v4(),
|
|
122
|
+
...peak,
|
|
123
|
+
...peakDelta,
|
|
124
|
+
};
|
|
125
|
+
});
|
|
116
126
|
return {
|
|
117
127
|
kind: kind || 'signal',
|
|
118
128
|
id: id || v4(),
|
|
129
|
+
peaks,
|
|
119
130
|
...resSignal,
|
|
120
131
|
...getSignalDelta(signal, shiftTarget, shiftX),
|
|
121
132
|
};
|
|
@@ -9,6 +9,7 @@ import { Entry2D } from '../Entry2D';
|
|
|
9
9
|
import { get2DSpectrumErrorValue } from './get2DSpectrumErrorValue';
|
|
10
10
|
import { getShift, Shift2D } from './getShift';
|
|
11
11
|
import { isZoneExists } from './isZoneExists';
|
|
12
|
+
import { Peak2D } from '../../..';
|
|
12
13
|
|
|
13
14
|
function getSignal(signal: Signal2D, shiftTarget: ShiftTarget, shift: Shift2D) {
|
|
14
15
|
const { x, y } = signal;
|
|
@@ -18,11 +19,11 @@ function getSignal(signal: Signal2D, shiftTarget: ShiftTarget, shift: Shift2D) {
|
|
|
18
19
|
...signal,
|
|
19
20
|
x: {
|
|
20
21
|
...x,
|
|
21
|
-
|
|
22
|
+
originalDelta: x.delta - shift.x,
|
|
22
23
|
},
|
|
23
24
|
y: {
|
|
24
25
|
...y,
|
|
25
|
-
|
|
26
|
+
originalDelta: y.delta - shift.y,
|
|
26
27
|
},
|
|
27
28
|
};
|
|
28
29
|
} else {
|
|
@@ -30,16 +31,65 @@ function getSignal(signal: Signal2D, shiftTarget: ShiftTarget, shift: Shift2D) {
|
|
|
30
31
|
...signal,
|
|
31
32
|
x: {
|
|
32
33
|
...x,
|
|
33
|
-
delta: x.
|
|
34
|
+
delta: x.originalDelta + shift.x,
|
|
34
35
|
},
|
|
35
36
|
y: {
|
|
36
37
|
...y,
|
|
37
|
-
delta: y.
|
|
38
|
+
delta: y.originalDelta + shift.y,
|
|
38
39
|
},
|
|
39
40
|
};
|
|
40
41
|
}
|
|
41
42
|
}
|
|
42
43
|
|
|
44
|
+
function getZoneAxis(zone: Zone, shiftTarget: ShiftTarget, shift: Shift2D) {
|
|
45
|
+
const { x, y } = zone;
|
|
46
|
+
|
|
47
|
+
if (shiftTarget === 'origin') {
|
|
48
|
+
return {
|
|
49
|
+
x: {
|
|
50
|
+
...x,
|
|
51
|
+
originalFrom: x.from - shift.x,
|
|
52
|
+
originalTo: x.to - shift.x,
|
|
53
|
+
},
|
|
54
|
+
y: {
|
|
55
|
+
...y,
|
|
56
|
+
originalFrom: y.from - shift.y,
|
|
57
|
+
originalTo: y.to - shift.y,
|
|
58
|
+
},
|
|
59
|
+
};
|
|
60
|
+
} else {
|
|
61
|
+
return {
|
|
62
|
+
x: {
|
|
63
|
+
...x,
|
|
64
|
+
from: (x?.originalFrom || 0) + shift.x,
|
|
65
|
+
to: (x?.originalTo || 0) + shift.x,
|
|
66
|
+
},
|
|
67
|
+
y: {
|
|
68
|
+
...y,
|
|
69
|
+
from: (y?.originalFrom || 0) + shift.y,
|
|
70
|
+
to: (y?.originalTo || 0) + shift.y,
|
|
71
|
+
},
|
|
72
|
+
};
|
|
73
|
+
}
|
|
74
|
+
}
|
|
75
|
+
function getPeak(peak: Peak2D, shiftTarget: ShiftTarget, shift: Shift2D) {
|
|
76
|
+
const { x, y, originalX = 0, originalY = 0 } = peak;
|
|
77
|
+
|
|
78
|
+
if (shiftTarget === 'origin') {
|
|
79
|
+
return {
|
|
80
|
+
...peak,
|
|
81
|
+
originalX: x - shift.x,
|
|
82
|
+
originalY: y - shift.y,
|
|
83
|
+
};
|
|
84
|
+
} else {
|
|
85
|
+
return {
|
|
86
|
+
...peak,
|
|
87
|
+
x: originalX + shift.x,
|
|
88
|
+
y: originalY + shift.y,
|
|
89
|
+
};
|
|
90
|
+
}
|
|
91
|
+
}
|
|
92
|
+
|
|
43
93
|
export function mapZones(
|
|
44
94
|
zones: Zone[],
|
|
45
95
|
datum: Entry2D,
|
|
@@ -56,13 +106,25 @@ export function mapZones(
|
|
|
56
106
|
}
|
|
57
107
|
|
|
58
108
|
return _zones.map((zone: Zone) => {
|
|
59
|
-
|
|
60
|
-
|
|
109
|
+
zone.x = zone.x || { from: 0, to: 0 };
|
|
110
|
+
zone.y = zone.y || { from: 0, to: 0 };
|
|
61
111
|
|
|
62
112
|
const signals = zone.signals.map((signal) => {
|
|
63
113
|
const { id, kind } = signal;
|
|
114
|
+
let peaks;
|
|
115
|
+
if (signal?.peaks) {
|
|
116
|
+
peaks = (signal?.peaks || []).map((peak) => {
|
|
117
|
+
const peakDelta = getPeak(peak, shiftTarget, shift);
|
|
118
|
+
return {
|
|
119
|
+
...peak,
|
|
120
|
+
...peakDelta,
|
|
121
|
+
id: peak?.id || v4(),
|
|
122
|
+
};
|
|
123
|
+
});
|
|
124
|
+
}
|
|
64
125
|
return {
|
|
65
126
|
...getSignal(signal, shiftTarget, shift),
|
|
127
|
+
peaks,
|
|
66
128
|
id: id || v4(),
|
|
67
129
|
kind: kind || 'signal',
|
|
68
130
|
};
|
|
@@ -71,8 +133,7 @@ export function mapZones(
|
|
|
71
133
|
return {
|
|
72
134
|
...zone,
|
|
73
135
|
id: zone.id || v4(),
|
|
74
|
-
|
|
75
|
-
y: { from: y.from, to: y.to },
|
|
136
|
+
...getZoneAxis(zone, shiftTarget, shift),
|
|
76
137
|
signals,
|
|
77
138
|
kind: zone.kind || DatumKind.signal,
|
|
78
139
|
};
|
package/src/index.ts
CHANGED
|
@@ -65,6 +65,7 @@ export * from './datum/data1d/utils/getShiftX';
|
|
|
65
65
|
export * from './datum/data1d/utils/getSpectrumErrorValue';
|
|
66
66
|
export * from './datum/data1d/utils/mapPeaks';
|
|
67
67
|
export * from './datum/data1d/utils/mapRanges';
|
|
68
|
+
export * from './datum/data2d/utils/mapZones';
|
|
68
69
|
export * from './datum/data1d/utils/mapIntegrals';
|
|
69
70
|
export * from './datum/data1d/utils/updateRanges';
|
|
70
71
|
export * from './datum/data1d/utils/checkIntegralKind';
|
package/src/peaks/NMRPeak1D.ts
CHANGED
package/src/types/Integral.ts
CHANGED
|
@@ -9,8 +9,8 @@ export interface Ranges {
|
|
|
9
9
|
|
|
10
10
|
export interface Range extends Omit<NMRRange, 'signals' | 'id'> {
|
|
11
11
|
id: string;
|
|
12
|
-
|
|
13
|
-
|
|
12
|
+
originalFrom?: number;
|
|
13
|
+
originalTo?: number;
|
|
14
14
|
absolute: number;
|
|
15
15
|
signals: Signal1D[];
|
|
16
16
|
integration: number;
|
package/src/types/Zones/Zone.ts
CHANGED
package/src/utilities/getSum.ts
CHANGED
|
@@ -15,7 +15,7 @@ export function getSum<Type extends object>(
|
|
|
15
15
|
for (const current of values) {
|
|
16
16
|
if (check?.(current)) {
|
|
17
17
|
const value = current[key];
|
|
18
|
-
if (!value ||
|
|
18
|
+
if (!value || typeof value !== 'number') continue;
|
|
19
19
|
sum += Math.abs(value);
|
|
20
20
|
}
|
|
21
21
|
}
|