nmr-processing 10.0.3 → 10.0.5
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/filter1d/baselineCorrection.js +1 -1
- package/lib/datum/data1d/filter1d/baselineCorrection.js.map +1 -1
- package/lib/datum/data1d/utils/updateIntegralsRelativeValues.js +1 -1
- package/lib/datum/data1d/utils/updateIntegralsRelativeValues.js.map +1 -1
- package/lib/datum/data1d/utils/updateRangesRelativeValues.js +1 -1
- package/lib/datum/data1d/utils/updateRangesRelativeValues.js.map +1 -1
- package/lib/prediction/predictCarbon.d.ts +2 -1
- package/lib/prediction/predictCarbon.js.map +1 -1
- package/lib/xyz/xyzAutoSignalsPicking.js +1 -1
- package/lib/xyz/xyzAutoSignalsPicking.js.map +1 -1
- package/lib-esm/datum/data1d/filter1d/baselineCorrection.js +1 -1
- package/lib-esm/datum/data1d/filter1d/baselineCorrection.js.map +1 -1
- package/lib-esm/datum/data1d/utils/updateIntegralsRelativeValues.js +1 -1
- package/lib-esm/datum/data1d/utils/updateIntegralsRelativeValues.js.map +1 -1
- package/lib-esm/datum/data1d/utils/updateRangesRelativeValues.js +1 -1
- package/lib-esm/datum/data1d/utils/updateRangesRelativeValues.js.map +1 -1
- package/lib-esm/prediction/predictCarbon.js.map +1 -1
- package/lib-esm/xyz/xyzAutoSignalsPicking.js +1 -1
- package/lib-esm/xyz/xyzAutoSignalsPicking.js.map +1 -1
- package/package.json +1 -1
- package/src/datum/data1d/filter1d/baselineCorrection.ts +1 -1
- package/src/datum/data1d/utils/updateIntegralsRelativeValues.ts +5 -1
- package/src/datum/data1d/utils/updateRangesRelativeValues.ts +1 -1
- package/src/prediction/predictCarbon.ts +2 -1
- package/src/xyz/xyzAutoSignalsPicking.ts +1 -1
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@@ -11,7 +11,7 @@ exports.id = 'baselineCorrection';
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exports.name = 'Baseline correction';
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exports.DOMAIN_UPDATE_RULES = {
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updateXDomain: false,
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-
updateYDomain:
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+
updateYDomain: false,
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};
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function apply(datum1D, options) {
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if (!isApplicable(datum1D)) {
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@@ -1 +1 @@
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1
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-
{"version":3,"file":"baselineCorrection.js","sourceRoot":"","sources":["../../../../src/datum/data1d/filter1d/baselineCorrection.ts"],"names":[],"mappings":";;;;;;AAAA,0DAA+B;AAC/B,0GAAmE;AACnE,iEAAwD;AAK3C,QAAA,EAAE,GAAG,oBAAoB,CAAC;AAC1B,QAAA,IAAI,GAAG,qBAAqB,CAAC;AAC7B,QAAA,mBAAmB,GAAsC;IACpE,aAAa,EAAE,KAAK;IACpB,aAAa,EAAE,
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1
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+
{"version":3,"file":"baselineCorrection.js","sourceRoot":"","sources":["../../../../src/datum/data1d/filter1d/baselineCorrection.ts"],"names":[],"mappings":";;;;;;AAAA,0DAA+B;AAC/B,0GAAmE;AACnE,iEAAwD;AAK3C,QAAA,EAAE,GAAG,oBAAoB,CAAC;AAC1B,QAAA,IAAI,GAAG,qBAAqB,CAAC;AAC7B,QAAA,mBAAmB,GAAsC;IACpE,aAAa,EAAE,KAAK;IACpB,aAAa,EAAE,KAAK;CACrB,CAAC;AAyBF,SAAgB,KAAK,CAAC,OAAgB,EAAE,OAAkC;IACxE,IAAI,CAAC,YAAY,CAAC,OAAO,CAAC,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IACD,MAAM,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IAC9B,MAAM,EAAE,CAAC,EAAE,EAAE,EAAE,GAAG,OAAO,CAAC,IAAI,CAAC;IAE/B,IAAI,SAAS,CAAC;IACd,QAAQ,SAAS,EAAE;QACjB,KAAK,QAAQ;YACX,SAAS,GAAG,IAAA,mBAAM,EAAC,CAAC,EAAE,EAAE,EAAE,OAAO,CAAC,CAAC,SAAS,CAAC;YAC7C,MAAM;QACR,KAAK,YAAY;YACf;gBACE,MAAM,EAAE,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;gBAClC,MAAM,OAAO,GAAG,IAAA,uCAAe,EAC7B,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,EAAE,EACZ,EAAE,cAAc,EAAE,IAAI,EAAE,KAAK,EAAE,CAChC,CAAC;gBACF,MAAM,MAAM,GAAG,IAAA,2CAAkB,EAAC,OAAO,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC,EAAE;oBACtD,iBAAiB,EAAE,MAAM;iBAC1B,CAAC,CAAC;gBACH,MAAM,EAAE,UAAU,EAAE,GAAG,MAAM,CAAC;gBAC9B,SAAS,GAAG,IAAI,YAAY,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;gBACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;oBAClC,SAAS,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,GAAG,UAAU,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;iBACjD;aACF;YAED,MAAM;QACR;YACE,4EAA4E;YAC5E,MAAM,IAAI,KAAK,CAAC,0CAA0C,SAAS,EAAE,CAAC,CAAC;KAC1E;IAED,MAAM,CAAC,MAAM,CAAC,OAAO,CAAC,IAAI,EAAE,EAAE,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;AACjD,CAAC;AApCD,sBAoCC;AAED,SAAgB,YAAY,CAAC,OAAgB;IAC3C,IAAI,CAAC,OAAO,CAAC,IAAI,CAAC,KAAK;QAAE,OAAO,IAAI,CAAC;IACrC,OAAO,KAAK,CAAC;AACf,CAAC;AAHD,oCAGC;AAED,SAAgB,MAAM,CACpB,aAAwC,EACxC,QAAmC;IAEnC,OAAO;QACL,IAAI,EAAE,IAAI;QACV,MAAM,EAAE,QAAQ;KACjB,CAAC;AACJ,CAAC;AARD,wBAQC"}
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@@ -19,7 +19,7 @@ function updateIntegralsRelativeValues(spectrum, forceCalculateIntegral = false)
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}
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spectrum.integrals.values = (0, mapValues_1.mapValues)(values, 'integral', factor, checkIntegralKind_1.checkIntegralKind);
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if (!options.isSumConstant && !forceCalculateIntegral) {
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-
options.sum = (0, getSum_1.getSum)(values, 'integral', checkIntegralKind_1.checkIntegralKind);
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options.sum = (0, getSum_1.getSum)(spectrum.integrals.values, 'integral', checkIntegralKind_1.checkIntegralKind);
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}
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}
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exports.updateIntegralsRelativeValues = updateIntegralsRelativeValues;
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@@ -1 +1 @@
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-
{"version":3,"file":"updateIntegralsRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateIntegralsRelativeValues.ts"],"names":[],"mappings":";;;AACA,sDAAmD;AAGnD,2DAAwD;AACxD,2CAAwC;AAExC,SAAgB,6BAA6B,CAC3C,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,SAAS,CAAC;IAE/C,MAAM,UAAU,GAAG,IAAA,eAAM,EAAC,MAAM,EAAE,UAAU,EAAE,qCAAiB,CAAC,CAAC;IAEjE,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,QAAQ,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SACzD;KACF;IAED,QAAQ,CAAC,SAAS,CAAC,MAAM,GAAG,IAAA,qBAAS,EACnC,MAAM,EACN,UAAU,EACV,MAAM,EACN,qCAAiB,CACJ,CAAC;IAEhB,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,IAAA,eAAM,
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+
{"version":3,"file":"updateIntegralsRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateIntegralsRelativeValues.ts"],"names":[],"mappings":";;;AACA,sDAAmD;AAGnD,2DAAwD;AACxD,2CAAwC;AAExC,SAAgB,6BAA6B,CAC3C,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,SAAS,CAAC;IAE/C,MAAM,UAAU,GAAG,IAAA,eAAM,EAAC,MAAM,EAAE,UAAU,EAAE,qCAAiB,CAAC,CAAC;IAEjE,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,QAAQ,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SACzD;KACF;IAED,QAAQ,CAAC,SAAS,CAAC,MAAM,GAAG,IAAA,qBAAS,EACnC,MAAM,EACN,UAAU,EACV,MAAM,EACN,qCAAiB,CACJ,CAAC;IAEhB,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,IAAA,eAAM,EAClB,QAAQ,CAAC,SAAS,CAAC,MAAM,EACzB,UAAU,EACV,qCAAiB,CAClB,CAAC;KACH;AACH,CAAC;AAhCD,sEAgCC"}
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@@ -19,7 +19,7 @@ function updateRangesRelativeValues(spectrum, forceCalculateIntegral = false) {
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}
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spectrum.ranges.values = (0, mapValues_1.mapValues)(values, 'integration', factor, checkRangeKind_1.checkRangeKind);
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if (!options.isSumConstant && !forceCalculateIntegral) {
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options.sum = (0, getSum_1.getSum)(values, 'integration', checkRangeKind_1.checkRangeKind);
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options.sum = (0, getSum_1.getSum)(spectrum.ranges.values, 'integration', checkRangeKind_1.checkRangeKind);
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}
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}
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exports.updateRangesRelativeValues = updateRangesRelativeValues;
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@@ -1 +1 @@
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-
{"version":3,"file":"updateRangesRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateRangesRelativeValues.ts"],"names":[],"mappings":";;;AACA,sDAAmD;AAGnD,qDAAkD;AAClD,2CAAwC;AAExC,SAAgB,0BAA0B,CACxC,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,MAAM,CAAC;IAE5C,MAAM,UAAU,GAAG,IAAA,eAAM,EAAC,MAAM,EAAE,UAAU,EAAE,+BAAc,CAAC,CAAC;IAE9D,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,WAAW,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SAC5D;KACF;IAED,QAAQ,CAAC,MAAM,CAAC,MAAM,GAAG,IAAA,qBAAS,EAChC,MAAM,EACN,aAAa,EACb,MAAM,EACN,+BAAc,CACJ,CAAC;IAEb,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,IAAA,eAAM,EAAC,MAAM,EAAE,aAAa,EAAE,+BAAc,CAAC,CAAC;
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{"version":3,"file":"updateRangesRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateRangesRelativeValues.ts"],"names":[],"mappings":";;;AACA,sDAAmD;AAGnD,qDAAkD;AAClD,2CAAwC;AAExC,SAAgB,0BAA0B,CACxC,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,MAAM,CAAC;IAE5C,MAAM,UAAU,GAAG,IAAA,eAAM,EAAC,MAAM,EAAE,UAAU,EAAE,+BAAc,CAAC,CAAC;IAE9D,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,WAAW,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SAC5D;KACF;IAED,QAAQ,CAAC,MAAM,CAAC,MAAM,GAAG,IAAA,qBAAS,EAChC,MAAM,EACN,aAAa,EACb,MAAM,EACN,+BAAc,CACJ,CAAC;IAEb,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,IAAA,eAAM,EAAC,QAAQ,CAAC,MAAM,CAAC,MAAM,EAAE,aAAa,EAAE,+BAAc,CAAC,CAAC;KAC7E;AACH,CAAC;AA5BD,gEA4BC"}
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@@ -1,5 +1,6 @@
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import { PredictionBase1D } from './PredictionBase1D';
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import type { DataBaseStructure } from './dataStructure';
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import { GroupedDiaID } from 'openchemlib-utils';
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export interface PredictCarbonOptions {
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/**
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* custom database, each entry in the levels should has
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@@ -19,7 +20,7 @@ export interface PredictCarbonOptions {
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/**
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* diastereotopic atom ids.
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*/
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groupedDiaIDs:
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groupedDiaIDs: GroupedDiaID[];
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/**
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* hoses code of the molecule.
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*/
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@@ -1 +1 @@
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-
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,iDAA8C;AAE9C,gEAA6D;AAK7D,6DAA0D;AAC1D,mEAAgE;AAChE,iEAA8D;AAC9D,qDAA8D;
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{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":";;;AAAA,uCAAgD;AAEhD,iDAA8C;AAE9C,gEAA6D;AAK7D,6DAA0D;AAC1D,mEAAgE;AAChE,iEAA8D;AAC9D,qDAA8D;AAwC9D,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;IACzD,IAAI,CAAC,MAAM,CAAC,MAAM;QAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;IAC3D,IAAI,CAAC,MAAM,CAAC,OAAO;QAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;AAC/D,CAAC;AACD;;;GAGG;AAEI,KAAK,UAAU,aAAa,CACjC,OAA6B;IAE7B,MAAM,EACJ,KAAK,EACL,OAAO,EACP,QAAQ,EACR,aAAa,GAAG,+DAA+D,EAC/E,aAAa,GACd,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,IAAI,IAAA,qCAAiB,EAAC,OAAO,CAAC,EAAE;QAC3C,OAAO,IAAA,iCAAe,EAAC,OAAO,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACpD;SAAM,IAAI,CAAC,IAAA,qCAAiB,EAAC,OAAO,CAAC,EAAE;QACtC,OAAO;YACL,OAAO,EAAE,KAAK;YACd,aAAa,EAAE,EAAE;YACjB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,EAAE;SACX,CAAC;KACH;IAED,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;IAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC;IAErC,IAAI,EAAE,aAAa,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE3C,IAAI,aAAa,GAAG,QAAQ;QAAE,aAAa,GAAG,QAAQ,CAAC;IAEvD,MAAM,YAAY,GAAG,IAAA,uCAAkB,EAAC;QACtC,aAAa;QACb,KAAK;KACN,CAAC,CAAC;IAEH,MAAM,WAAW,GAAG,IAAA,yBAAW,EAAC,YAAY,EAAE,QAAQ,EAAE;QACtD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO,EAAE,KAAK;QACd,aAAa;QACb,OAAO;QACP,MAAM,EAAE,IAAA,iCAAe,EAAC,aAAa,CAAC;KACvC,CAAC;AACJ,CAAC;AAjDD,sCAiDC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,MAAM,OAAO,GAAG,EAAE,CAAC;IACnB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,EAAE,EAAE,IAAA,SAAU,GAAE;YAChB,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM;YACN,YAAY,EAAE,GAAG;YACjB,OAAO;YACP,SAAS;YACT,EAAE,EAAE,EAAE;SACP,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAqB,CAAC,CAAC;KACrC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,iBAAiB,CAAC,OAAsB;IAC/C,MAAM,aAAa,GAA2C,EAAE,CAAC;IACjE,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,MAAM,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC/B,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,EAAE;YACzB,aAAa,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,KAAK,CAC/B,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CACG,CAAC;SAC7B;aAAM;YACL,aAAa,CAAC,KAAK,CAAC,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC;YAC/C,aAAa,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;SAClD;KACF;IACD,OAAO,IAAA,eAAM,EAAC,MAAM,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC,CAAC;AAC9C,CAAC"}
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@@ -51,7 +51,7 @@ const smallFilter = [
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function xyzAutoSignalsPicking(spectraData, options) {
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const { sizeToPad = 14, realTopDetection = true, nuclei = ['1H', '1H'], observedFrequencies, enhanceSymmetry = false, clean = true, maxPercentCutOff = 0.03, tolerances = [24, 24], convolutionByFFT = true, kernel: kernelOptions, } = options;
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let { thresholdFactor = 0.5 } = options;
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-
if ((0, is_any_array_1.isAnyArray)(observedFrequencies)) {
|
|
54
|
+
if (!(0, is_any_array_1.isAnyArray)(observedFrequencies)) {
|
|
55
55
|
throw new Error('observedFrequencies is mandatory');
|
|
56
56
|
}
|
|
57
57
|
thresholdFactor = thresholdFactor === 0 ? 1 : Math.abs(thresholdFactor);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzAutoSignalsPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoSignalsPicking.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;;;;AAAA,uCAAgD;AAEhD,mEAAqD;AACrD,0EAA4D;AAE5D,gFAAoD;AAEpD,+DAA4D;AAC5D,qEAAkE;AAClE,uDAAoD;AAEpD,2EAA6D;AAI7D,4CAAyC;AACzC,+CAA0C;AAE1C,MAAM,WAAW,GAAG;IAClB,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;CAC5B,CAAC;AA+DF,SAAgB,qBAAqB,CACnC,WAA6B,EAC7B,OAAqC;IAErC,MAAM,EACJ,SAAS,GAAG,EAAE,EACd,gBAAgB,GAAG,IAAI,EACvB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,EACnB,eAAe,GAAG,KAAK,EACvB,KAAK,GAAG,IAAI,EACZ,gBAAgB,GAAG,IAAI,EACvB,UAAU,GAAG,CAAC,EAAE,EAAE,EAAE,CAAC,EACrB,gBAAgB,GAAG,IAAI,EACvB,MAAM,EAAE,aAAa,GACtB,GAAG,OAAO,CAAC;IAEZ,IAAI,EAAE,eAAe,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IAExC,IAAI,IAAA,yBAAU,EAAC,mBAAmB,CAAC,EAAE;
|
|
1
|
+
{"version":3,"file":"xyzAutoSignalsPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoSignalsPicking.ts"],"names":[],"mappings":";;;;;;;;;;;;;;;;;;;;;;;;;;;;;AAAA,uCAAgD;AAEhD,mEAAqD;AACrD,0EAA4D;AAE5D,gFAAoD;AAEpD,+DAA4D;AAC5D,qEAAkE;AAClE,uDAAoD;AAEpD,2EAA6D;AAI7D,4CAAyC;AACzC,+CAA0C;AAE1C,MAAM,WAAW,GAAG;IAClB,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;CAC5B,CAAC;AA+DF,SAAgB,qBAAqB,CACnC,WAA6B,EAC7B,OAAqC;IAErC,MAAM,EACJ,SAAS,GAAG,EAAE,EACd,gBAAgB,GAAG,IAAI,EACvB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,EACnB,eAAe,GAAG,KAAK,EACvB,KAAK,GAAG,IAAI,EACZ,gBAAgB,GAAG,IAAI,EACvB,UAAU,GAAG,CAAC,EAAE,EAAE,EAAE,CAAC,EACrB,gBAAgB,GAAG,IAAI,EACvB,MAAM,EAAE,aAAa,GACtB,GAAG,OAAO,CAAC;IAEZ,IAAI,EAAE,eAAe,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IAExC,IAAI,CAAC,IAAA,yBAAU,EAAC,mBAAmB,CAAC,EAAE;QACpC,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,eAAe,GAAG,eAAe,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,eAAe,CAAC,CAAC;IAExE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACvC,IAAI,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;IAExC,IAAI,YAAY,GAAG,SAAS,EAAE;QAC5B,WAAW,GAAG,IAAA,iBAAO,EAAC,WAAW,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,CAAC,CAAC;QACzD,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;QACnC,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;KACrC;IAED,MAAM,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAC/D,MAAM,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAE/D,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,YAAY,EAAE,WAAW,EAAE,EAAE;QACnE,MAAM,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,WAAW,CAAC,CAAC;QAC5C,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,QAAQ,EAAE,IAAI,EAAE,EAAE;YAC1C,MAAM,KAAK,GAAG,WAAW,GAAG,QAAQ,GAAG,IAAI,CAAC;YAC5C,YAAY,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;YAC/C,YAAY,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,8CAA8C;SACrF;KACF;IAED,MAAM,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC,IAAA,qBAAS,EAAC,aAAa,CAAC,CAAC,CAAC,CAAC,WAAW,CAAC;IAEtE,MAAM,kBAAkB,GAAG,gBAAgB;QACzC,CAAC,CAAC,WAAW,CAAC,GAAG,CAAC,YAAY,EAAE,MAAM,EAAE;YACpC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC;QACJ,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,YAAY,EAAE,MAAM,EAAE;YACvC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;IAEP,IAAI,QAAQ,GAAG,iBAAiB,CAAC,iBAAiB,CAAC,YAAY,EAAE;QAC/D,YAAY;QACZ,YAAY,EAAE,kBAAkB;QAChC,IAAI,EAAE,YAAY;QAClB,IAAI,EAAE,QAAQ;QACd,OAAO,EAAE,eAAe;KACzB,CAAC,CAAC;IAEH,IAAI,KAAK,EAAE;QACT,sEAAsE;QACtE,QAAQ,GAAG,aAAa,CAAC,KAAK,CAAC,QAAQ,EAAE,gBAAgB,CAAC,CAAC;KAC5D;IAED,IAAI,OAAO,GAAG,eAAe,CAAC,IAAA,6BAAa,EAAC,QAAQ,CAAC,EAAE;QACrD,KAAK,EAAE,YAAY;QACnB,KAAK,EAAE,QAAQ;QACf,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,YAAY;QACZ,YAAY;QACZ,UAAU;QACV,MAAM;QACN,mBAAmB;QACnB,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,eAAe,EAAE;QACnB,OAAO,GAAG,aAAa,CAAC,eAAe,CAAC,OAAO,CAAC,CAAC;KAClD;IAED,OAAO,OAAO,CAAC;AACjB,CAAC;AA3FD,sDA2FC;AAuBD,SAAS,eAAe,CACtB,KAAU,EACV,OAA+B;IAE/B,MAAM,EACJ,KAAK,EACL,KAAK,EACL,YAAY,EACZ,YAAY,EACZ,mBAAmB,EACnB,UAAU,EACV,MAAM,EACN,gBAAgB,EAChB,IAAI,EACJ,IAAI,EACJ,IAAI,EACJ,IAAI,GACL,GAAG,OAAO,CAAC;IAEZ,MAAM,CAAC,QAAQ,EAAE,QAAQ,CAAC,GAAG,MAAM,CAAC;IACpC,MAAM,CAAC,UAAU,EAAE,UAAU,CAAC,GAAG,UAAU,CAAC;IAC5C,MAAM,CAAC,iBAAiB,EAAE,iBAAiB,CAAC,GAAG,mBAAmB,CAAC;IAEnE,MAAM,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IACvC,MAAM,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAEvC,IAAI,gBAAgB,EAAE;QACpB,KAAK,GAAG,IAAA,mCAAgB,EAAC,KAAK,EAAE;YAC9B,KAAK;YACL,YAAY;YACZ,YAAY;YACZ,IAAI;YACJ,IAAI;YACJ,IAAI;YACJ,IAAI;SACL,CAAC,CAAC;KACJ;IAED,KAAK,IAAI,CAAC,GAAG,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;QAC1B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1C,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1C,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;QAC1C,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC;QAE1C,oGAAoG;KACrG;IACD,0GAA0G;IAC1G,kBAAkB;IAClB,MAAM,YAAY,GAAG,EAAE,CAAC;IACxB,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,MAAM,QAAQ,GAAG,IAAA,8BAAgB,EAAC,YAAY,CAAC,CAAC;IAEhD,MAAM,OAAO,GAAgC,EAAE,CAAC;IAChD,IAAI,QAAQ,EAAE;QACZ,KAAK,MAAM,OAAO,IAAI,QAAQ,EAAE;YAC9B,MAAM,MAAM,GAAQ;gBAClB,EAAE,EAAE,IAAA,SAAU,GAAE;gBAChB,CAAC,EAAE;oBACD,KAAK,EAAE,CAAC;oBACR,OAAO,EAAE,QAAQ;oBACjB,UAAU,EAAE,EAAE;iBACf;gBACD,CAAC,EAAE;oBACD,KAAK,EAAE,CAAC;oBACR,OAAO,EAAE,QAAQ;oBACjB,UAAU,EAAE,EAAE;iBACf;aACF,CAAC;YACF,MAAM,OAAO,GAAQ,EAAE,CAAC;YACxB,IAAI,IAAI,GAAG,CAAC,CAAC;YAEb,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,OAAO,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE;gBACnD,IAAI,OAAO,CAAC,KAAK,CAAC,KAAK,CAAC,EAAE;oBACxB,OAAO,CAAC,IAAI,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC;oBAC3B,MAAM,CAAC,CAAC,CAAC,KAAK,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;oBAClD,MAAM,CAAC,CAAC,CAAC,KAAK,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,GAAG,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;oBAClD,IAAI,IAAI,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;iBACxB;aACF;YAED,MAAM,CAAC,CAAC,CAAC,KAAK,IAAI,IAAI,CAAC;YACvB,MAAM,CAAC,CAAC,CAAC,KAAK,IAAI,IAAI,CAAC;YACvB,MAAM,CAAC,KAAK,GAAG,OAAO,CAAC;YACvB,OAAO,CAAC,IAAI,CAAC,MAA8B,CAAC,CAAC;SAC9C;KACF;IACD,OAAO,OAAO,CAAC;AACjB,CAAC"}
|
|
@@ -5,7 +5,7 @@ export const id = 'baselineCorrection';
|
|
|
5
5
|
export const name = 'Baseline correction';
|
|
6
6
|
export const DOMAIN_UPDATE_RULES = {
|
|
7
7
|
updateXDomain: false,
|
|
8
|
-
updateYDomain:
|
|
8
|
+
updateYDomain: false,
|
|
9
9
|
};
|
|
10
10
|
export function apply(datum1D, options) {
|
|
11
11
|
if (!isApplicable(datum1D)) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"baselineCorrection.js","sourceRoot":"","sources":["../../../../src/datum/data1d/filter1d/baselineCorrection.ts"],"names":[],"mappings":"AAAA,OAAO,MAAM,MAAM,WAAW,CAAC;AAC/B,OAAO,kBAAkB,MAAM,mCAAmC,CAAC;AACnE,OAAO,EAAE,eAAe,EAAE,MAAM,uBAAuB,CAAC;AAKxD,MAAM,CAAC,MAAM,EAAE,GAAG,oBAAoB,CAAC;AACvC,MAAM,CAAC,MAAM,IAAI,GAAG,qBAAqB,CAAC;AAC1C,MAAM,CAAC,MAAM,mBAAmB,GAAsC;IACpE,aAAa,EAAE,KAAK;IACpB,aAAa,EAAE,
|
|
1
|
+
{"version":3,"file":"baselineCorrection.js","sourceRoot":"","sources":["../../../../src/datum/data1d/filter1d/baselineCorrection.ts"],"names":[],"mappings":"AAAA,OAAO,MAAM,MAAM,WAAW,CAAC;AAC/B,OAAO,kBAAkB,MAAM,mCAAmC,CAAC;AACnE,OAAO,EAAE,eAAe,EAAE,MAAM,uBAAuB,CAAC;AAKxD,MAAM,CAAC,MAAM,EAAE,GAAG,oBAAoB,CAAC;AACvC,MAAM,CAAC,MAAM,IAAI,GAAG,qBAAqB,CAAC;AAC1C,MAAM,CAAC,MAAM,mBAAmB,GAAsC;IACpE,aAAa,EAAE,KAAK;IACpB,aAAa,EAAE,KAAK;CACrB,CAAC;AAyBF,MAAM,UAAU,KAAK,CAAC,OAAgB,EAAE,OAAkC;IACxE,IAAI,CAAC,YAAY,CAAC,OAAO,CAAC,EAAE;QAC1B,MAAM,IAAI,KAAK,CAAC,gDAAgD,CAAC,CAAC;KACnE;IACD,MAAM,EAAE,SAAS,EAAE,GAAG,OAAO,CAAC;IAC9B,MAAM,EAAE,CAAC,EAAE,EAAE,EAAE,GAAG,OAAO,CAAC,IAAI,CAAC;IAE/B,IAAI,SAAS,CAAC;IACd,QAAQ,SAAS,EAAE;QACjB,KAAK,QAAQ;YACX,SAAS,GAAG,MAAM,CAAC,CAAC,EAAE,EAAE,EAAE,OAAO,CAAC,CAAC,SAAS,CAAC;YAC7C,MAAM;QACR,KAAK,YAAY;YACf;gBACE,MAAM,EAAE,MAAM,EAAE,KAAK,EAAE,GAAG,OAAO,CAAC;gBAClC,MAAM,OAAO,GAAG,eAAe,CAC7B,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,EAAE,EACZ,EAAE,cAAc,EAAE,IAAI,EAAE,KAAK,EAAE,CAChC,CAAC;gBACF,MAAM,MAAM,GAAG,kBAAkB,CAAC,OAAO,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC,EAAE;oBACtD,iBAAiB,EAAE,MAAM;iBAC1B,CAAC,CAAC;gBACH,MAAM,EAAE,UAAU,EAAE,GAAG,MAAM,CAAC;gBAC9B,SAAS,GAAG,IAAI,YAAY,CAAC,CAAC,CAAC,MAAM,CAAC,CAAC;gBACvC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,EAAE,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;oBAClC,SAAS,CAAC,CAAC,CAAC,GAAG,EAAE,CAAC,CAAC,CAAC,GAAG,UAAU,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC;iBACjD;aACF;YAED,MAAM;QACR;YACE,4EAA4E;YAC5E,MAAM,IAAI,KAAK,CAAC,0CAA0C,SAAS,EAAE,CAAC,CAAC;KAC1E;IAED,MAAM,CAAC,MAAM,CAAC,OAAO,CAAC,IAAI,EAAE,EAAE,EAAE,EAAE,SAAS,EAAE,CAAC,CAAC;AACjD,CAAC;AAED,MAAM,UAAU,YAAY,CAAC,OAAgB;IAC3C,IAAI,CAAC,OAAO,CAAC,IAAI,CAAC,KAAK;QAAE,OAAO,IAAI,CAAC;IACrC,OAAO,KAAK,CAAC;AACf,CAAC;AAED,MAAM,UAAU,MAAM,CACpB,aAAwC,EACxC,QAAmC;IAEnC,OAAO;QACL,IAAI,EAAE,IAAI;QACV,MAAM,EAAE,QAAQ;KACjB,CAAC;AACJ,CAAC"}
|
|
@@ -16,7 +16,7 @@ export function updateIntegralsRelativeValues(spectrum, forceCalculateIntegral =
|
|
|
16
16
|
}
|
|
17
17
|
spectrum.integrals.values = mapValues(values, 'integral', factor, checkIntegralKind);
|
|
18
18
|
if (!options.isSumConstant && !forceCalculateIntegral) {
|
|
19
|
-
options.sum = getSum(values, 'integral', checkIntegralKind);
|
|
19
|
+
options.sum = getSum(spectrum.integrals.values, 'integral', checkIntegralKind);
|
|
20
20
|
}
|
|
21
21
|
}
|
|
22
22
|
//# sourceMappingURL=updateIntegralsRelativeValues.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"updateIntegralsRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateIntegralsRelativeValues.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,MAAM,EAAE,MAAM,2BAA2B,CAAC;AAGnD,OAAO,EAAE,iBAAiB,EAAE,MAAM,qBAAqB,CAAC;AACxD,OAAO,EAAE,SAAS,EAAE,MAAM,aAAa,CAAC;AAExC,MAAM,UAAU,6BAA6B,CAC3C,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,SAAS,CAAC;IAE/C,MAAM,UAAU,GAAG,MAAM,CAAC,MAAM,EAAE,UAAU,EAAE,iBAAiB,CAAC,CAAC;IAEjE,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,QAAQ,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SACzD;KACF;IAED,QAAQ,CAAC,SAAS,CAAC,MAAM,GAAG,SAAS,CACnC,MAAM,EACN,UAAU,EACV,MAAM,EACN,iBAAiB,CACJ,CAAC;IAEhB,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,MAAM,CAAC,MAAM,
|
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1
|
+
{"version":3,"file":"updateIntegralsRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateIntegralsRelativeValues.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,MAAM,EAAE,MAAM,2BAA2B,CAAC;AAGnD,OAAO,EAAE,iBAAiB,EAAE,MAAM,qBAAqB,CAAC;AACxD,OAAO,EAAE,SAAS,EAAE,MAAM,aAAa,CAAC;AAExC,MAAM,UAAU,6BAA6B,CAC3C,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,SAAS,CAAC;IAE/C,MAAM,UAAU,GAAG,MAAM,CAAC,MAAM,EAAE,UAAU,EAAE,iBAAiB,CAAC,CAAC;IAEjE,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,QAAQ,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SACzD;KACF;IAED,QAAQ,CAAC,SAAS,CAAC,MAAM,GAAG,SAAS,CACnC,MAAM,EACN,UAAU,EACV,MAAM,EACN,iBAAiB,CACJ,CAAC;IAEhB,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,MAAM,CAClB,QAAQ,CAAC,SAAS,CAAC,MAAM,EACzB,UAAU,EACV,iBAAiB,CAClB,CAAC;KACH;AACH,CAAC"}
|
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@@ -16,7 +16,7 @@ export function updateRangesRelativeValues(spectrum, forceCalculateIntegral = fa
|
|
|
16
16
|
}
|
|
17
17
|
spectrum.ranges.values = mapValues(values, 'integration', factor, checkRangeKind);
|
|
18
18
|
if (!options.isSumConstant && !forceCalculateIntegral) {
|
|
19
|
-
options.sum = getSum(values, 'integration', checkRangeKind);
|
|
19
|
+
options.sum = getSum(spectrum.ranges.values, 'integration', checkRangeKind);
|
|
20
20
|
}
|
|
21
21
|
}
|
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22
22
|
//# sourceMappingURL=updateRangesRelativeValues.js.map
|
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@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"updateRangesRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateRangesRelativeValues.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,MAAM,EAAE,MAAM,2BAA2B,CAAC;AAGnD,OAAO,EAAE,cAAc,EAAE,MAAM,kBAAkB,CAAC;AAClD,OAAO,EAAE,SAAS,EAAE,MAAM,aAAa,CAAC;AAExC,MAAM,UAAU,0BAA0B,CACxC,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,MAAM,CAAC;IAE5C,MAAM,UAAU,GAAG,MAAM,CAAC,MAAM,EAAE,UAAU,EAAE,cAAc,CAAC,CAAC;IAE9D,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,WAAW,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SAC5D;KACF;IAED,QAAQ,CAAC,MAAM,CAAC,MAAM,GAAG,SAAS,CAChC,MAAM,EACN,aAAa,EACb,MAAM,EACN,cAAc,CACJ,CAAC;IAEb,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,MAAM,CAAC,MAAM,EAAE,aAAa,EAAE,cAAc,CAAC,CAAC;
|
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1
|
+
{"version":3,"file":"updateRangesRelativeValues.js","sourceRoot":"","sources":["../../../../src/datum/data1d/utils/updateRangesRelativeValues.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,MAAM,EAAE,MAAM,2BAA2B,CAAC;AAGnD,OAAO,EAAE,cAAc,EAAE,MAAM,kBAAkB,CAAC;AAClD,OAAO,EAAE,SAAS,EAAE,MAAM,aAAa,CAAC;AAExC,MAAM,UAAU,0BAA0B,CACxC,QAAiB,EACjB,sBAAsB,GAAG,KAAK;IAE9B,MAAM,EAAE,MAAM,EAAE,OAAO,EAAE,GAAG,QAAQ,CAAC,MAAM,CAAC;IAE5C,MAAM,UAAU,GAAG,MAAM,CAAC,MAAM,EAAE,UAAU,EAAE,cAAc,CAAC,CAAC;IAE9D,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,IAAI,OAAO,EAAE,GAAG,EAAE;QAChB,IAAI,OAAO,CAAC,aAAa,IAAI,sBAAsB,EAAE;YACnD,MAAM,GAAG,UAAU,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,GAAG,UAAU,CAAC,CAAC,CAAC,CAAC,CAAC;SACxD;aAAM,IAAI,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE;YACtB,MAAM,IAAI,GAAG,MAAM,CAAC,CAAC,CAAC,CAAC;YACvB,MAAM,GAAG,CAAC,IAAI,CAAC,WAAW,IAAI,OAAO,CAAC,GAAG,CAAC,GAAG,IAAI,CAAC,QAAQ,CAAC;SAC5D;KACF;IAED,QAAQ,CAAC,MAAM,CAAC,MAAM,GAAG,SAAS,CAChC,MAAM,EACN,aAAa,EACb,MAAM,EACN,cAAc,CACJ,CAAC;IAEb,IAAI,CAAC,OAAO,CAAC,aAAa,IAAI,CAAC,sBAAsB,EAAE;QACrD,OAAO,CAAC,GAAG,GAAG,MAAM,CAAC,QAAQ,CAAC,MAAM,CAAC,MAAM,EAAE,aAAa,EAAE,cAAc,CAAC,CAAC;KAC7E;AACH,CAAC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,EAAE,MAAM,EAAE,MAAM,sBAAsB,CAAC;AAE9C,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAK7D,OAAO,EAAE,eAAe,EAAE,MAAM,yBAAyB,CAAC;AAC1D,OAAO,EAAE,kBAAkB,EAAE,MAAM,4BAA4B,CAAC;AAChE,OAAO,EAAE,iBAAiB,EAAE,MAAM,2BAA2B,CAAC;AAC9D,OAAO,EAAc,WAAW,EAAE,MAAM,qBAAqB,CAAC;
|
|
1
|
+
{"version":3,"file":"predictCarbon.js","sourceRoot":"","sources":["../../src/prediction/predictCarbon.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,EAAE,MAAM,EAAE,MAAM,sBAAsB,CAAC;AAE9C,OAAO,EAAE,eAAe,EAAE,MAAM,4BAA4B,CAAC;AAK7D,OAAO,EAAE,eAAe,EAAE,MAAM,yBAAyB,CAAC;AAC1D,OAAO,EAAE,kBAAkB,EAAE,MAAM,4BAA4B,CAAC;AAChE,OAAO,EAAE,iBAAiB,EAAE,MAAM,2BAA2B,CAAC;AAC9D,OAAO,EAAc,WAAW,EAAE,MAAM,qBAAqB,CAAC;AAwC9D,SAAS,mBAAmB,CAC1B,MAAmB;IAEnB,IAAI,CAAC,MAAM,CAAC,KAAK;QAAE,MAAM,IAAI,KAAK,CAAC,oBAAoB,CAAC,CAAC;IACzD,IAAI,CAAC,MAAM,CAAC,MAAM;QAAE,MAAM,IAAI,KAAK,CAAC,qBAAqB,CAAC,CAAC;IAC3D,IAAI,CAAC,MAAM,CAAC,OAAO;QAAE,MAAM,IAAI,KAAK,CAAC,sBAAsB,CAAC,CAAC;AAC/D,CAAC;AACD;;;GAGG;AAEH,MAAM,CAAC,KAAK,UAAU,aAAa,CACjC,OAA6B;IAE7B,MAAM,EACJ,KAAK,EACL,OAAO,EACP,QAAQ,EACR,aAAa,GAAG,+DAA+D,EAC/E,aAAa,GACd,GAAG,OAAO,CAAC;IAEZ,IAAI,CAAC,QAAQ,IAAI,iBAAiB,CAAC,OAAO,CAAC,EAAE;QAC3C,OAAO,eAAe,CAAC,OAAO,EAAE,EAAE,aAAa,EAAE,CAAC,CAAC;KACpD;SAAM,IAAI,CAAC,iBAAiB,CAAC,OAAO,CAAC,EAAE;QACtC,OAAO;YACL,OAAO,EAAE,KAAK;YACd,aAAa,EAAE,EAAE;YACjB,OAAO,EAAE,EAAE;YACX,MAAM,EAAE,EAAE;SACX,CAAC;KACH;IAED,IAAI,CAAC,QAAQ,EAAE;QACb,MAAM,IAAI,KAAK,CAAC,yBAAyB,CAAC,CAAC;KAC5C;IAED,MAAM,QAAQ,GAAG,QAAQ,CAAC,MAAM,GAAG,CAAC,CAAC;IAErC,IAAI,EAAE,aAAa,GAAG,QAAQ,EAAE,GAAG,OAAO,CAAC;IAE3C,IAAI,aAAa,GAAG,QAAQ;QAAE,aAAa,GAAG,QAAQ,CAAC;IAEvD,MAAM,YAAY,GAAG,kBAAkB,CAAC;QACtC,aAAa;QACb,KAAK;KACN,CAAC,CAAC;IAEH,MAAM,WAAW,GAAG,WAAW,CAAC,YAAY,EAAE,QAAQ,EAAE;QACtD,aAAa;KACd,CAAC,CAAC;IAEH,MAAM,OAAO,GAAG,aAAa,CAAC,WAAW,CAAC,CAAC;IAC3C,MAAM,aAAa,GAAG,iBAAiB,CAAC,OAAO,CAAC,CAAC;IACjD,OAAO;QACL,OAAO,EAAE,KAAK;QACd,aAAa;QACb,OAAO;QACP,MAAM,EAAE,eAAe,CAAC,aAAa,CAAC;KACvC,CAAC;AACJ,CAAC;AAED,SAAS,aAAa,CAAC,WAAyB;IAC9C,MAAM,OAAO,GAAG,EAAE,CAAC;IACnB,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE;QACpC,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,SAAS,EAAE,GAAG,UAAU,CAAC;QAChE,MAAM,MAAM,GAAG;YACb,EAAE,EAAE,UAAU,EAAE;YAChB,KAAK,EAAE,KAAK,IAAI,GAAG;YACnB,KAAK;YACL,MAAM;YACN,YAAY,EAAE,GAAG;YACjB,OAAO;YACP,SAAS;YACT,EAAE,EAAE,EAAE;SACP,CAAC;QACF,OAAO,CAAC,IAAI,CAAC,MAAqB,CAAC,CAAC;KACrC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,SAAS,iBAAiB,CAAC,OAAsB;IAC/C,MAAM,aAAa,GAA2C,EAAE,CAAC;IACjE,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,mBAAmB,CAAC,MAAM,CAAC,CAAC;QAC5B,MAAM,KAAK,GAAG,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;QAC/B,IAAI,CAAC,aAAa,CAAC,KAAK,CAAC,EAAE;YACzB,aAAa,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,KAAK,CAC/B,IAAI,CAAC,SAAS,CAAC,MAAM,CAAC,CACG,CAAC;SAC7B;aAAM;YACL,aAAa,CAAC,KAAK,CAAC,CAAC,OAAO,IAAI,MAAM,CAAC,OAAO,CAAC;YAC/C,aAAa,CAAC,KAAK,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;SAClD;KACF;IACD,OAAO,MAAM,CAAC,MAAM,CAAC,MAAM,CAAC,aAAa,CAAC,CAAC,CAAC;AAC9C,CAAC"}
|
|
@@ -22,7 +22,7 @@ const smallFilter = [
|
|
|
22
22
|
export function xyzAutoSignalsPicking(spectraData, options) {
|
|
23
23
|
const { sizeToPad = 14, realTopDetection = true, nuclei = ['1H', '1H'], observedFrequencies, enhanceSymmetry = false, clean = true, maxPercentCutOff = 0.03, tolerances = [24, 24], convolutionByFFT = true, kernel: kernelOptions, } = options;
|
|
24
24
|
let { thresholdFactor = 0.5 } = options;
|
|
25
|
-
if (isAnyArray(observedFrequencies)) {
|
|
25
|
+
if (!isAnyArray(observedFrequencies)) {
|
|
26
26
|
throw new Error('observedFrequencies is mandatory');
|
|
27
27
|
}
|
|
28
28
|
thresholdFactor = thresholdFactor === 0 ? 1 : Math.abs(thresholdFactor);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"xyzAutoSignalsPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoSignalsPicking.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,KAAK,WAAW,MAAM,uBAAuB,CAAC;AACrD,OAAO,KAAK,iBAAiB,MAAM,wBAAwB,CAAC;AAE5D,OAAO,gBAAgB,MAAM,sBAAsB,CAAC;AAEpD,OAAO,EAAE,aAAa,EAAE,MAAM,6BAA6B,CAAC;AAC5D,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AAClE,OAAO,EAAE,SAAS,EAAE,MAAM,yBAAyB,CAAC;AAEpD,OAAO,KAAK,aAAa,MAAM,6BAA6B,CAAC;AAI7D,OAAO,EAAE,OAAO,EAAE,MAAM,gBAAgB,CAAC;AACzC,OAAO,EAAE,UAAU,EAAE,MAAM,cAAc,CAAC;AAE1C,MAAM,WAAW,GAAG;IAClB,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;CAC5B,CAAC;AA+DF,MAAM,UAAU,qBAAqB,CACnC,WAA6B,EAC7B,OAAqC;IAErC,MAAM,EACJ,SAAS,GAAG,EAAE,EACd,gBAAgB,GAAG,IAAI,EACvB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,EACnB,eAAe,GAAG,KAAK,EACvB,KAAK,GAAG,IAAI,EACZ,gBAAgB,GAAG,IAAI,EACvB,UAAU,GAAG,CAAC,EAAE,EAAE,EAAE,CAAC,EACrB,gBAAgB,GAAG,IAAI,EACvB,MAAM,EAAE,aAAa,GACtB,GAAG,OAAO,CAAC;IAEZ,IAAI,EAAE,eAAe,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IAExC,IAAI,UAAU,CAAC,mBAAmB,CAAC,EAAE;
|
|
1
|
+
{"version":3,"file":"xyzAutoSignalsPicking.js","sourceRoot":"","sources":["../../src/xyz/xyzAutoSignalsPicking.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,EAAE,IAAI,UAAU,EAAE,MAAM,cAAc,CAAC;AAEhD,OAAO,KAAK,WAAW,MAAM,uBAAuB,CAAC;AACrD,OAAO,KAAK,iBAAiB,MAAM,wBAAwB,CAAC;AAE5D,OAAO,gBAAgB,MAAM,sBAAsB,CAAC;AAEpD,OAAO,EAAE,aAAa,EAAE,MAAM,6BAA6B,CAAC;AAC5D,OAAO,EAAE,gBAAgB,EAAE,MAAM,gCAAgC,CAAC;AAClE,OAAO,EAAE,SAAS,EAAE,MAAM,yBAAyB,CAAC;AAEpD,OAAO,KAAK,aAAa,MAAM,6BAA6B,CAAC;AAI7D,OAAO,EAAE,OAAO,EAAE,MAAM,gBAAgB,CAAC;AACzC,OAAO,EAAE,UAAU,EAAE,MAAM,cAAc,CAAC;AAE1C,MAAM,WAAW,GAAG;IAClB,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IACjC,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;IAC3B,CAAC,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;CAC5B,CAAC;AA+DF,MAAM,UAAU,qBAAqB,CACnC,WAA6B,EAC7B,OAAqC;IAErC,MAAM,EACJ,SAAS,GAAG,EAAE,EACd,gBAAgB,GAAG,IAAI,EACvB,MAAM,GAAG,CAAC,IAAI,EAAE,IAAI,CAAC,EACrB,mBAAmB,EACnB,eAAe,GAAG,KAAK,EACvB,KAAK,GAAG,IAAI,EACZ,gBAAgB,GAAG,IAAI,EACvB,UAAU,GAAG,CAAC,EAAE,EAAE,EAAE,CAAC,EACrB,gBAAgB,GAAG,IAAI,EACvB,MAAM,EAAE,aAAa,GACtB,GAAG,OAAO,CAAC;IAEZ,IAAI,EAAE,eAAe,GAAG,GAAG,EAAE,GAAG,OAAO,CAAC;IAExC,IAAI,CAAC,UAAU,CAAC,mBAAmB,CAAC,EAAE;QACpC,MAAM,IAAI,KAAK,CAAC,kCAAkC,CAAC,CAAC;KACrD;IAED,eAAe,GAAG,eAAe,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,eAAe,CAAC,CAAC;IAExE,IAAI,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;IACvC,IAAI,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;IAExC,IAAI,YAAY,GAAG,SAAS,EAAE;QAC5B,WAAW,GAAG,OAAO,CAAC,WAAW,EAAE,EAAE,KAAK,EAAE,SAAS,EAAE,CAAC,CAAC;QACzD,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC;QACnC,YAAY,GAAG,WAAW,CAAC,CAAC,CAAC,MAAM,CAAC;KACrC;IAED,MAAM,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAC/D,MAAM,YAAY,GAAG,IAAI,YAAY,CAAC,QAAQ,GAAG,YAAY,CAAC,CAAC;IAE/D,KAAK,IAAI,WAAW,GAAG,CAAC,EAAE,WAAW,GAAG,YAAY,EAAE,WAAW,EAAE,EAAE;QACnE,MAAM,QAAQ,GAAG,WAAW,CAAC,CAAC,CAAC,WAAW,CAAC,CAAC;QAC5C,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,QAAQ,EAAE,IAAI,EAAE,EAAE;YAC1C,MAAM,KAAK,GAAG,WAAW,GAAG,QAAQ,GAAG,IAAI,CAAC;YAC5C,YAAY,CAAC,KAAK,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC;YAC/C,YAAY,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,8CAA8C;SACrF;KACF;IAED,MAAM,MAAM,GAAG,aAAa,CAAC,CAAC,CAAC,SAAS,CAAC,aAAa,CAAC,CAAC,CAAC,CAAC,WAAW,CAAC;IAEtE,MAAM,kBAAkB,GAAG,gBAAgB;QACzC,CAAC,CAAC,WAAW,CAAC,GAAG,CAAC,YAAY,EAAE,MAAM,EAAE;YACpC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC;QACJ,CAAC,CAAC,WAAW,CAAC,MAAM,CAAC,YAAY,EAAE,MAAM,EAAE;YACvC,IAAI,EAAE,YAAY;YAClB,IAAI,EAAE,QAAQ;SACf,CAAC,CAAC;IAEP,IAAI,QAAQ,GAAG,iBAAiB,CAAC,iBAAiB,CAAC,YAAY,EAAE;QAC/D,YAAY;QACZ,YAAY,EAAE,kBAAkB;QAChC,IAAI,EAAE,YAAY;QAClB,IAAI,EAAE,QAAQ;QACd,OAAO,EAAE,eAAe;KACzB,CAAC,CAAC;IAEH,IAAI,KAAK,EAAE;QACT,sEAAsE;QACtE,QAAQ,GAAG,aAAa,CAAC,KAAK,CAAC,QAAQ,EAAE,gBAAgB,CAAC,CAAC;KAC5D;IAED,IAAI,OAAO,GAAG,eAAe,CAAC,aAAa,CAAC,QAAQ,CAAC,EAAE;QACrD,KAAK,EAAE,YAAY;QACnB,KAAK,EAAE,QAAQ;QACf,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,IAAI,EAAE,WAAW,CAAC,IAAI;QACtB,YAAY;QACZ,YAAY;QACZ,UAAU;QACV,MAAM;QACN,mBAAmB;QACnB,gBAAgB;KACjB,CAAC,CAAC;IAEH,IAAI,eAAe,EAAE;QACnB,OAAO,GAAG,aAAa,CAAC,eAAe,CAAC,OAAO,CAAC,CAAC;KAClD;IAED,OAAO,OAAO,CAAC;AACjB,CAAC;AAuBD,SAAS,eAAe,CACtB,KAAU,EACV,OAA+B;IAE/B,MAAM,EACJ,KAAK,EACL,KAAK,EACL,YAAY,EACZ,YAAY,EACZ,mBAAmB,EACnB,UAAU,EACV,MAAM,EACN,gBAAgB,EAChB,IAAI,EACJ,IAAI,EACJ,IAAI,EACJ,IAAI,GACL,GAAG,OAAO,CAAC;IAEZ,MAAM,CAAC,QAAQ,EAAE,QAAQ,CAAC,GAAG,MAAM,CAAC;IACpC,MAAM,CAAC,UAAU,EAAE,UAAU,CAAC,GAAG,UAAU,CAAC;IAC5C,MAAM,CAAC,iBAAiB,EAAE,iBAAiB,CAAC,GAAG,mBAAmB,CAAC;IAEnE,MAAM,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IACvC,MAAM,EAAE,GAAG,CAAC,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAEvC,IAAI,gBAAgB,EAAE;QACpB,KAAK,GAAG,gBAAgB,CAAC,KAAK,EAAE;YAC9B,KAAK;YACL,YAAY;YACZ,YAAY;YACZ,IAAI;YACJ,IAAI;YACJ,IAAI;YACJ,IAAI;SACL,CAAC,CAAC;KACJ;IAED,KAAK,IAAI,CAAC,GAAG,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC,IAAI,CAAC,EAAE,CAAC,EAAE,EAAE;QAC1C,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,GAAG,KAAK,CAAC,CAAC,CAAC,CAAC;QAC1B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,CAAC,GAAG,IAAI,GAAG,EAAE,GAAG,CAAC,CAAC;QAC3B,KAAK,CAAC,CAAC,CAAC,CAAC,IAAI,GAAG,IAAI,GAAG,EAAE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|
package/package.json
CHANGED
|
@@ -9,7 +9,7 @@ export const id = 'baselineCorrection';
|
|
|
9
9
|
export const name = 'Baseline correction';
|
|
10
10
|
export const DOMAIN_UPDATE_RULES: Readonly<FilterDomainUpdateRules> = {
|
|
11
11
|
updateXDomain: false,
|
|
12
|
-
updateYDomain:
|
|
12
|
+
updateYDomain: false,
|
|
13
13
|
};
|
|
14
14
|
|
|
15
15
|
export type BaselineAlgorithms = 'airpls' | 'polynomial';
|
|
@@ -31,6 +31,10 @@ export function updateIntegralsRelativeValues(
|
|
|
31
31
|
) as Integral[];
|
|
32
32
|
|
|
33
33
|
if (!options.isSumConstant && !forceCalculateIntegral) {
|
|
34
|
-
options.sum = getSum(
|
|
34
|
+
options.sum = getSum(
|
|
35
|
+
spectrum.integrals.values,
|
|
36
|
+
'integral',
|
|
37
|
+
checkIntegralKind,
|
|
38
|
+
);
|
|
35
39
|
}
|
|
36
40
|
}
|
|
@@ -31,6 +31,6 @@ export function updateRangesRelativeValues(
|
|
|
31
31
|
) as Range[];
|
|
32
32
|
|
|
33
33
|
if (!options.isSumConstant && !forceCalculateIntegral) {
|
|
34
|
-
options.sum = getSum(values, 'integration', checkRangeKind);
|
|
34
|
+
options.sum = getSum(spectrum.ranges.values, 'integration', checkRangeKind);
|
|
35
35
|
}
|
|
36
36
|
}
|
|
@@ -11,6 +11,7 @@ import { fetchPrediction } from './utils/fetchPrediction';
|
|
|
11
11
|
import { getFilteredIDiaIDs } from './utils/getFilteredIDiaIDs';
|
|
12
12
|
import { isMolfileNotEmpty } from './utils/isMolfileNotEmpty';
|
|
13
13
|
import { Prediction, queryByHose } from './utils/queryByHOSE';
|
|
14
|
+
import { GroupedDiaID } from 'openchemlib-utils';
|
|
14
15
|
|
|
15
16
|
export interface PredictCarbonOptions {
|
|
16
17
|
/**
|
|
@@ -31,7 +32,7 @@ export interface PredictCarbonOptions {
|
|
|
31
32
|
/**
|
|
32
33
|
* diastereotopic atom ids.
|
|
33
34
|
*/
|
|
34
|
-
groupedDiaIDs:
|
|
35
|
+
groupedDiaIDs: GroupedDiaID[];
|
|
35
36
|
/**
|
|
36
37
|
* hoses code of the molecule.
|
|
37
38
|
*/
|