nmr-processing 7.4.0 → 7.4.3
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/assignment/getAssignments.d.ts +7 -9
- package/lib/assignment/getAssignments.js.map +1 -1
- package/lib/assignment/nmrAssigment.d.ts +19 -27
- package/lib/assignment/utils/getAssignment/buildAssignments.d.ts +1 -1
- package/lib/assignment/utils/getAssignment/buildAssignments.js +5 -0
- package/lib/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
- package/lib/assignment/utils/getAssignment/checkIDs.d.ts +3 -20
- package/lib/assignment/utils/getAssignment/checkIDs.js +5 -9
- package/lib/assignment/utils/getAssignment/checkIDs.js.map +1 -1
- package/lib/assignment/utils/getAssignment/formatData.d.ts +1 -1
- package/lib/assignment/utils/getAssignment/formatData.js +30 -3
- package/lib/assignment/utils/getAssignment/formatData.js.map +1 -1
- package/lib/assignment/utils/getAssignment/getTargetsAndCorrelations.d.ts +1 -1
- package/lib/assignment/utils/getAssignment/getTargetsAndCorrelations.js.map +1 -1
- package/lib/assignment/utils/getAssignment/partialScore.js +1 -1
- package/lib/assignment/utils/getAssignment/partialScore.js.map +1 -1
- package/lib/constants/gyromagneticRatio.d.ts +1 -1
- package/lib/constants/gyromagneticRatio.js +2 -2
- package/lib/constants/gyromagneticRatio.js.map +1 -1
- package/lib/index.d.ts +3 -1
- package/lib/utilities/getFrequency.js +3 -3
- package/lib/utilities/getFrequency.js.map +1 -1
- package/lib-esm/assignment/getAssignments.js.map +1 -1
- package/lib-esm/assignment/utils/getAssignment/buildAssignments.js +5 -0
- package/lib-esm/assignment/utils/getAssignment/buildAssignments.js.map +1 -1
- package/lib-esm/assignment/utils/getAssignment/checkIDs.js +5 -9
- package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map +1 -1
- package/lib-esm/assignment/utils/getAssignment/formatData.js +30 -3
- package/lib-esm/assignment/utils/getAssignment/formatData.js.map +1 -1
- package/lib-esm/assignment/utils/getAssignment/getTargetsAndCorrelations.js.map +1 -1
- package/lib-esm/assignment/utils/getAssignment/partialScore.js +1 -1
- package/lib-esm/assignment/utils/getAssignment/partialScore.js.map +1 -1
- package/lib-esm/constants/gyromagneticRatio.js +1 -1
- package/lib-esm/constants/gyromagneticRatio.js.map +1 -1
- package/lib-esm/utilities/getFrequency.js +4 -4
- package/lib-esm/utilities/getFrequency.js.map +1 -1
- package/package.json +1 -1
- package/src/assignment/getAssignments.ts +7 -8
- package/src/assignment/nmrAssigment.ts +23 -21
- package/src/assignment/utils/getAssignment/buildAssignments.ts +7 -1
- package/src/assignment/utils/getAssignment/checkIDs.ts +14 -36
- package/src/assignment/utils/getAssignment/formatData.ts +41 -4
- package/src/assignment/utils/getAssignment/getTargetsAndCorrelations.ts +2 -1
- package/src/assignment/utils/getAssignment/partialScore.ts +2 -2
- package/src/constants/gyromagneticRatio.ts +1 -1
- package/src/index.ts +9 -1
- package/src/utilities/getFrequency.ts +4 -4
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@@ -8,21 +8,19 @@ import { AtomTypes, RestrictionByCS } from './utils/getAssignment/buildAssignmen
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export interface SpectraData1D {
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id?: string;
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ranges: NMRRange[];
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info
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info: any;
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}
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export interface SpectraData2D {
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id?: string;
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zones: NMRZone[];
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/**
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* object with information about the spectrum, it is mandatory at the moment
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* to generate correlations.
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*/
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info: any;
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}
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export declare type SpectraData = SpectraData1D | SpectraData2D;
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export interface GetAutoAssignmentInput {
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/**
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* It has the number of each atoms in the chemical structure. e.g. { C: 6, H: 6 }
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*/
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atoms?: {
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[key: string]: number;
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};
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spectra: SpectraData[];
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/**
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* Instance of Molecule
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@@ -77,5 +75,5 @@ export interface GetAssignmentsOptions {
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}
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export declare function getAssignments(input: GetAutoAssignmentInput, options?: GetAssignmentsOptions): Promise<{
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score: w;
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assignment: import("./
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assignment: import("./nmrAssigment").SpectraDataWithIds[];
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}[]>;
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@@ -1 +1 @@
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{"version":3,"file":"getAssignments.js","sourceRoot":"","sources":["../../src/assignment/getAssignments.ts"],"names":[],"mappings":";;;;;;AACA,yDAAsE;AAQtE,6EAIgD;AAChD,6DAA0D;AAC1D,+FAA4F;AAC5F,oFAA4D;
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{"version":3,"file":"getAssignments.js","sourceRoot":"","sources":["../../src/assignment/getAssignments.ts"],"names":[],"mappings":";;;;;;AACA,yDAAsE;AAQtE,6EAIgD;AAChD,6DAA0D;AAC1D,+FAA4F;AAC5F,oFAA4D;AA0ErD,KAAK,UAAU,cAAc,CAClC,KAA6B,EAC7B,UAAiC,EAAE;IAEnC,IAAI,EACF,eAAe,GAAG,EAAE,EACpB,UAAU,EACV,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,EACnB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,EACtB,WAAW,GAAG,EAAE,EAChB,WAAW,EAAE,kBAAkB,GAAG,EAAE,GACrC,GAAG,OAAO,CAAC;IAEZ,MAAM,EACJ,SAAS,GAAG,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,CAAC,EAAE,EAC5B,qBAAqB,GAAG,KAAK,EAC7B,wBAAwB,GAAG,IAAI,GAChC,GAAG,eAAe,CAAC;IAEpB,MAAM,QAAQ,GAAG,KAAK,CAAC,QAAQ,CAAC;IAEhC,IAAI,CAAC,QAAQ;QAAE,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;IAEpE,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,IAAA,qDAAiC,EAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,IAAA,mBAAQ,EAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IACxC,MAAM,EAAE,OAAO,EAAE,YAAY,EAAE,GAAG,IAAA,qDAAyB,EACzD,OAAO,EACP,kBAAkB,CACnB,CAAC;IAEF,MAAM,EAAE,eAAe,EAAE,GAAG,IAAA,qBAAW,EAAC,YAAY,EAAE,UAAU,CAAC,CAAC;IAElE,MAAM,SAAS,GAAG,MAAM,IAAA,mCAAgB,EAAC;QACvC,eAAe,EAAE;YACf,SAAS;YACT,qBAAqB;YACrB,wBAAwB;SACzB;QACD,OAAO;QACP,QAAQ;QACR,OAAO;QACP,QAAQ;QACR,YAAY;QACZ,eAAe;QACf,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,iBAAiB;QACjB,WAAW;KACZ,CAAC,CAAC;IAEH,OAAO,SAAS,CAAC;AACnB,CAAC;AAzDD,wCAyDC"}
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@@ -1,28 +1,20 @@
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import {
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import
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import type {
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export
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[key: string]: number;
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};
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/**
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* Contains the ranges for each nucleus or kind of experiment e.g. { H: [], C: [], apt: [], dept135: []}
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* the ranges represented with atom label only contain the range from a single pulse experiment or equivalent.
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*/
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ranges: {
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[key: string]: NMRRange[];
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};
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/**
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* Contains the zones for each kind of experiment e.g. { H: [], C: [], apt: [], dept135: []};
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*/
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zones: {
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[key: string]: NMRZone[];
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};
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/**
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* Instance of Molecule
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*/
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molecule: Molecule;
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import type { NMRRange, NMRSignal1D, NMRSignal2D, NMRZone } from '..';
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import { MakeMandatory } from '../utilities/MakeMandatory';
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import type { SpectraData1D, SpectraData2D } from './getAssignments';
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export declare type NMRSignal1DWithId = MakeMandatory<NMRSignal1D, 'id'>;
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export declare type NMRSignal2DWithId = MakeMandatory<NMRSignal2D, 'id'>;
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export interface NMRZoneWithIds extends Omit<NMRZone, 'signals' | 'id'> {
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id: string;
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signals: Array<NMRSignal2DWithId>;
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}
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export interface NMRRangeWithIds extends Omit<NMRRange, 'id' | 'signals'> {
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id: string;
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signals: Array<NMRSignal1DWithId>;
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}
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export interface SpectraData1DWithIds extends Omit<SpectraData1D, 'ranges'> {
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ranges: NMRRangeWithIds[];
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}
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export interface SpectraData2DWithIds extends Omit<SpectraData2D, 'zones'> {
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zones: NMRZoneWithIds[];
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}
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export declare type SpectraDataWithIds = SpectraData1DWithIds | SpectraData2DWithIds;
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@@ -2,7 +2,7 @@ import { Values } from 'nmr-correlation';
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import { Molecule } from 'openchemlib';
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import { NMRSignal1D, PredictCarbonOptions, PredictProtonOptions } from '../../..';
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import { MakeMandatory } from '../../../utilities/MakeMandatory';
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import { SpectraDataWithIds } from '
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import { SpectraDataWithIds } from '../../nmrAssigment';
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import { TargetsByAtomType } from './getTargetsAndCorrelations';
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export declare type AtomTypes = 'H' | 'C';
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export declare type CurrentAtoms = Array<AtomTypes>;
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@@ -59,10 +59,12 @@ async function buildAssignments(props) {
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checkNMRSignal1D(joinedSignals);
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if (!predictions[atomType])
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predictions[atomType] = {};
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let totalHydrogens = 0;
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for (let prediction of joinedSignals) {
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const diaID = prediction.diaIDs[0];
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const index = prediction.atoms[0];
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const allHydrogens = exports.getAllHydrogens[atomType](molecule, index);
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totalHydrogens += prediction.nbAtoms * allHydrogens;
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predictions[atomType][diaID] = {
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...prediction,
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pathLength: pathLengthMatrix[index],
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}
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for (let diaID in predictions[atomType]) {
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predictions[atomType][diaID].allHydrogens *= 100 / totalHydrogens;
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}
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infoByAtomType[atomType] = {
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currentIndex: 0,
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{"version":3,"file":"buildAssignments.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/buildAssignments.ts"],"names":[],"mappings":";;;;;;AAAA,8DAAkC;AAGlC,yDAA0D;AAO1D,qEAAkE;AAClE,qEAAkE;AAKlE,+EAGuC;AACvC,+CAAgE;AAEhE,uDAAoD;AACpD,mDAAgD;AAEhD,MAAM,UAAU,GAAG,CAAC,CAAqB,EAAE,CAAqB,EAAE,EAAE;IAClE,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;AAC3B,CAAC,CAAC;AAEF,MAAM,SAAS,GAAG,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC,EAAE,6BAAa,EAAE,CAAC;AA4CzD,SAAS,gBAAgB,CACvB,OAAsB;IAEtB,MAAM,IAAI,GAA0C;QAClD,SAAS;QACT,QAAQ;QACR,OAAO;KACR,CAAC;IACF,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,KAAK,IAAI,GAAG,IAAI,IAAI,EAAE;YACpB,IAAI,CAAC,MAAM,CAAC,GAAG,CAAC;gBAAE,MAAM,IAAI,KAAK,CAAC,YAAY,GAAG,iBAAiB,CAAC,CAAC;SACrE;KACF;AACH,CAAC;AAyBY,QAAA,eAAe,GAAG;IAC7B,CAAC,EAAE,CAAC,CAAW,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,eAAe,CAAC,CAAC,CAAC;IACnD,CAAC,EAAE,GAAG,EAAE,CAAC,CAAC;CACX,CAAC;AAEK,KAAK,UAAU,gBAAgB,CAAC,KAA2B;IAChE,MAAM,EACJ,OAAO,EACP,QAAQ,EACR,eAAe,EACf,OAAO,EACP,QAAQ,EACR,mBAAmB,GAAG,EAAE,EACxB,YAAY,EACZ,YAAY,EACZ,eAAe,EACf,iBAAiB,EACjB,WAAW,EAAE,eAAe,GAAG,EAAE,EACjC,OAAO,GACR,GAAG,KAAK,CAAC;IAEV,IAAI,IAAI,GAAG,IAAI,IAAI,EAAE,CAAC;IACtB,IAAI,SAAS,GAAG,IAAI,CAAC,OAAO,EAAE,CAAC;IAC/B,IAAI,eAAe,GAAG,QAAQ,CAAC;IAE/B,IAAI,KAAK,GAAqB;QAC5B,SAAS,EAAE,IAAI,qBAAO,CAAC,UAAU,CAAC;QAClC,UAAU,EAAE,CAAC;KACd,CAAC;IAEF,MAAM,gBAAgB,GAAG,IAAA,yCAAqB,EAAC,QAAQ,EAAE;QACvD,UAAU,EAAE,IAAI;KACjB,CAAC,CAAC;IAEH,IAAI,cAAc,GAAmB,EAAE,CAAC;IACxC,MAAM,WAAW,GAA0B,EAAE,CAAC;IAC9C,IAAI,qBAAqB,GAA2B,EAAE,CAAC;IACvD,IAAI,2BAA2B,GAAgC,EAAE,CAAC;IAElE,KAAK,MAAM,kBAAkB,IAAI,eAAe,EAAE;QAChD,KAAK,MAAM,QAAQ,IAAI,kBAAkB,EAAE;YACzC,MAAM,OAAO,GAAG,iBAAiB,CAAC,QAAQ,CAAC,CAAC;YAC5C,MAAM,gBAAgB,GAAG,eAAe,CAAC,QAAQ,CAAC,CAAC;YACnD,IAAI,EAAE,aAAa,EAAE,GAAG,gBAAgB;gBACtC,CAAC,CAAC,EAAE,aAAa,EAAE,gBAAgB,EAAE;gBACrC,CAAC,CAAC,MAAM,SAAS,CAAC,QAAQ,CAAC,CAAC,QAAQ,EAAE,OAAO,CAAC,CAAC;YAEjD,gBAAgB,CAAC,aAAa,CAAC,CAAC;YAEhC,IAAI,CAAC,WAAW,CAAC,QAAQ,CAAC;gBAAE,WAAW,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;YAEvD,IAAI,cAAc,GAAG,CAAC,CAAC;YACvB,KAAK,IAAI,UAAU,IAAI,aAAa,EAAE;gBACpC,MAAM,KAAK,GAAG,UAAU,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;gBACnC,MAAM,KAAK,GAAG,UAAU,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;gBAClC,MAAM,YAAY,GAAG,uBAAe,CAAC,QAAQ,CAAC,CAAC,QAAQ,EAAE,KAAK,CAAC,CAAC;gBAChE,cAAc,IAAI,UAAU,CAAC,OAAO,GAAG,YAAY,CAAC;gBACpD,WAAW,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,GAAG;oBAC7B,GAAG,UAAU;oBACb,UAAU,EAAE,KAAK;oBACjB,YAAY,EAAE,UAAU,CAAC,OAAO,GAAG,YAAY;oBAC/C,YAAY,EAAE,YAAY;oBAC1B,UAAU,EAAE,gBAAgB,CAAC,KAAK,CAAa;iBAChD,CAAC;aACH;YACD,KAAK,IAAI,KAAK,IAAI,WAAW,CAAC,QAAQ,CAAC,EAAE;gBACvC,WAAW,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,CAAC,YAAY,IAAI,GAAG,GAAG,cAAc,CAAC;aACnE;YACD,cAAc,CAAC,QAAQ,CAAC,GAAG;gBACzB,QAAQ,EAAE,aAAa,CAAC,MAAM;gBAC9B,YAAY,EAAE,CAAC;gBACf,mBAAmB,EAAE,mBAAmB,CAAC,QAAQ,CAAC,IAAI,CAAC;aACxD,CAAC;SACH;QAED,qBAAqB,GAAG,IAAA,yDAA2B,EAAC,qBAAqB,EAAE;YACzE,eAAe;YACf,WAAW;YACX,OAAO;SACR,CAAC,CAAC;QAEH,2BAA2B,GAAG,EAAE,CAAC;QACjC,KAAK,MAAM,QAAQ,IAAI,qBAAqB,EAAE;YAC5C,2BAA2B,CAAC,QAAQ,CAAC,GAAG,MAAM,CAAC,IAAI,CACjD,qBAAqB,CAAC,QAAQ,CAAC,CAChC,CAAC;SACH;QAED,IAAI,gBAAgB,GAAG,mBAAmB,CACxC,KAAK,EACL,cAAc,EACd,kBAAkB,CACnB,CAAC;QAEF,KAAK,GAAG;YACN,SAAS,EAAE,IAAI,qBAAO,CAAC,UAAU,CAAC;YAClC,UAAU,EAAE,CAAC;SACd,CAAC;QAEF,KAAK,IAAI,OAAO,IAAI,gBAAgB,EAAE;YACpC,IAAA,yBAAW,EACT;gBACE,gBAAgB,EAAE,kBAAkB;gBACpC,eAAe;gBACf,OAAO;gBACP,SAAS;gBACT,OAAO;gBACP,WAAW;gBACX,YAAY;gBACZ,YAAY;gBACZ,eAAe;gBACf,qBAAqB;gBACrB,2BAA2B;aAC5B,EACD,cAAc,EACd,OAAO,EACP,KAAK,CACN,CAAC;SACH;KACF;IACD,OAAO,mBAAmB,CAAC;QACzB,KAAK;QACL,OAAO;QACP,2BAA2B;QAC3B,OAAO;KACR,CAAC,CAAC;AACL,CAAC;AAzHD,4CAyHC;AASD,SAAS,mBAAmB,CAAC,KAA+B;;IAC1D,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,2BAA2B,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IACvE,MAAM,EAAE,SAAS,EAAE,GAAG,KAAK,CAAC;IAC5B,MAAM,WAAW,GAAQ,EAAE,CAAC;IAC5B,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,OAAO,CAAgB,CAAC;IACtD,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE;QAChC,MAAM,gBAAgB,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;QAC3C,KAAK,MAAM,QAAQ,IAAI,gBAAgB,EAAE;YACvC,IAAI,MAAM,GAAG,gBAAgB,CAAC,QAAQ,CAAC,CAAC;YACxC,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,IAAI,EAAE;gBAC9B,MAAM,QAAQ,GAAG,IAAI,CAAC,MAAM,CAAC,EAAE,CAAC;gBAChC,IAAI,WAAW,CAAC,QAAQ,CAAC;oBAAE,SAAS;gBACpC,WAAW,CAAC,IAAI,CAAC,MAAM,CAAC,EAAE,CAAC,GAAG,IAAA,6BAAa,EAAC,QAAQ,EAAE,OAAO,CAAC,CAAC;aAChE;SACF;KACF;IAED,MAAM,MAAM,GAAG,EAAE,CAAC;IAClB,KAAK,IAAI,QAAQ,IAAI,SAAS,CAAC,QAAQ,EAAE;QACvC,MAAM,aAAa,GAAG,IAAI,CAAC,KAAK,CAC9B,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CACA,CAAC;QAC1B,MAAM,EAAE,UAAU,EAAE,KAAK,EAAE,GAAG,QAAQ,CAAC;QACvC,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,UAAU,CAAgB,CAAC;QACzD,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE;YAChC,MAAM,gBAAgB,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;YAC3C,MAAM,sBAAsB,GAAG,UAAU,CAAC,QAAQ,CAAC,CAAC;YACpD,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,sBAAsB,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE;gBAClE,MAAM,QAAQ,GAAG,sBAAsB,CAAC,KAAK,CAAC,CAAC;gBAE/C,IAAI,QAAQ,KAAK,GAAG,IAAI,CAAC,QAAQ;oBAAE,SAAS;gBAE5C,MAAM,MAAM,GAAG,gBAAgB,CAAC,QAAQ,CAAC,CAAC;gBAC1C,MAAM,KAAK,GAAG,2BAA2B,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,CAAC;gBAE3D,KAAK,IAAI,IAAI,IAAI,MAAM,CAAC,IAAI,EAAE;oBAC5B,MAAM,EAAE,aAAa,EAAE,YAAY,EAAE,WAAW,EAAE,GAChD,WAAW,CAAC,IAAI,CAAC,MAA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@@ -1,23 +1,6 @@
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import type { NMRRange,
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import {
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import type {
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export declare type NMRSignal1DWithId = MakeMandatory<NMRSignal1D, 'id'>;
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export declare type NMRSignal2DWithId = MakeMandatory<NMRSignal2D, 'id'>;
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export interface NMRZoneWithIds extends Omit<NMRZone, 'signals' | 'id'> {
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id: string;
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signals: Array<NMRSignal2DWithId>;
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}
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export interface NMRRangeWithIds extends Omit<NMRRange, 'id' | 'signals'> {
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id: string;
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signals: Array<NMRSignal1DWithId>;
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}
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export interface SpectraData1DWithIds extends Omit<SpectraData1D, 'ranges'> {
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ranges: NMRRangeWithIds[];
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}
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export interface SpectraData2DWithIds extends Omit<SpectraData2D, 'zones'> {
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zones: NMRZoneWithIds[];
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}
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20
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export declare type SpectraDataWithIds = SpectraData1DWithIds | SpectraData2DWithIds;
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1
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+
import type { NMRRange, NMRZone } from '../../..';
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2
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+
import type { SpectraData } from '../../getAssignments';
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3
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+
import type { SpectraDataWithIds, NMRRangeWithIds, NMRZoneWithIds } from '../../nmrAssigment';
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21
4
|
export declare function checkIDs(input?: SpectraData[]): SpectraDataWithIds[];
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22
5
|
export declare function hasIDs(data: NMRRange[] | NMRZone[]): asserts data is NMRRangeWithIds[] | NMRZoneWithIds[];
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23
6
|
export declare function addIDs(data: NMRRange[] | NMRZone[]): NMRRangeWithIds[] | NMRZoneWithIds[];
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@@ -10,17 +10,13 @@ function checkIDs(input = []) {
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10
10
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let inputClone = JSON.parse(JSON.stringify(input));
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11
11
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let spectra = [];
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12
12
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for (const spectraData of inputClone) {
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13
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+
if (!('info' in spectraData)) {
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14
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+
throw new Error('each spectrum should contain info properties with nucleus information');
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15
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+
}
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13
16
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const { info, id } = spectraData;
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14
17
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if ((0, isSpectraData1D_1.isSpectraData1D)(spectraData)) {
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let
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-
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-
const { integration } = element;
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18
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-
for (let signal of element.signals || []) {
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if (!signal.integration)
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signal.integration = integration;
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21
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}
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-
}
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23
|
-
spectra.push({ id, info, ranges: data });
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18
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+
let ranges = addIDs(spectraData.ranges);
|
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19
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+
spectra.push({ id, info, ranges });
|
|
24
20
|
}
|
|
25
21
|
else {
|
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26
22
|
let data = addIDs(spectraData.zones);
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@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"checkIDs.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/checkIDs.ts"],"names":[],"mappings":";;;;;;AAOA,+DAAuC;AAEvC,uDAAoD;
|
|
1
|
+
{"version":3,"file":"checkIDs.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/checkIDs.ts"],"names":[],"mappings":";;;;;;AAOA,+DAAuC;AAEvC,uDAAoD;AAEpD,SAAgB,QAAQ,CAAC,QAAuB,EAAE;IAChD,IAAI,UAAU,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAkB,CAAC;IACpE,IAAI,OAAO,GAAyB,EAAE,CAAC;IACvC,KAAK,MAAM,WAAW,IAAI,UAAU,EAAE;QACpC,IAAI,CAAC,CAAC,MAAM,IAAI,WAAW,CAAC,EAAE;YAC5B,MAAM,IAAI,KAAK,CACb,uEAAuE,CACxE,CAAC;SACH;QAED,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,WAAW,CAAC;QACjC,IAAI,IAAA,iCAAe,EAAC,WAAW,CAAC,EAAE;YAChC,IAAI,MAAM,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,CAAsB,CAAC;YAC7D,OAAO,CAAC,IAAI,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE,MAAM,EAAE,CAAC,CAAC;SACpC;aAAM;YACL,IAAI,IAAI,GAAG,MAAM,CAAC,WAAW,CAAC,KAAK,CAAqB,CAAC;YACzD,OAAO,CAAC,IAAI,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE,KAAK,EAAE,IAAI,EAAE,CAAC,CAAC;SACzC;KACF;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AApBD,4BAoBC;AAED,SAAgB,MAAM,CACpB,IAA4B;IAE5B,KAAK,MAAM,OAAO,IAAI,IAAI,EAAE;QAC1B,IAAI,CAAC,OAAO,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,4BAA4B,CAAC,CAAC;QAC/D,KAAK,IAAI,MAAM,IAAI,OAAO,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,CAAC,MAAM,CAAC,EAAE;gBAAE,MAAM,IAAI,KAAK,CAAC,wBAAwB,CAAC,CAAC;SAC3D;KACF;AACH,CAAC;AATD,wBASC;AAED,SAAgB,MAAM,CAAC,IAA4B;IACjD,KAAK,MAAM,OAAO,IAAI,IAAI,EAAE;QAC1B,IAAI,CAAC,OAAO,CAAC,EAAE;YAAE,OAAO,CAAC,EAAE,GAAG,IAAA,oBAAU,GAAE,CAAC;QAC3C,KAAK,IAAI,MAAM,IAAI,OAAO,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,CAAC,MAAM,CAAC,EAAE;gBAAE,MAAM,CAAC,EAAE,GAAG,IAAA,oBAAU,GAAE,CAAC;SAC1C;KACF;IACD,MAAM,CAAC,IAAI,CAAC,CAAC;IACb,OAAO,IAAI,CAAC;AACd,CAAC;AATD,wBASC"}
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import { NMRRangeWithIds, NMRZoneWithIds, SpectraData1DWithIds, SpectraData2DWithIds, SpectraDataWithIds } from '
|
|
1
|
+
import { NMRRangeWithIds, NMRZoneWithIds, SpectraData1DWithIds, SpectraData2DWithIds, SpectraDataWithIds } from '../../nmrAssigment';
|
|
2
2
|
interface SpectraData1DFormatted extends Omit<SpectraData1DWithIds, 'ranges'> {
|
|
3
3
|
ranges: {
|
|
4
4
|
values: NMRRangeWithIds[];
|
|
@@ -6,15 +6,42 @@ function formatData(input = []) {
|
|
|
6
6
|
let inputClone = JSON.parse(JSON.stringify(input));
|
|
7
7
|
let spectra = [];
|
|
8
8
|
for (const spectraData of inputClone) {
|
|
9
|
-
const { info } = spectraData;
|
|
9
|
+
const { id, info } = spectraData;
|
|
10
10
|
if ((0, isSpectraData1D_1.isSpectraData1D)(spectraData)) {
|
|
11
|
-
|
|
11
|
+
const ranges = rescaleIntegration({
|
|
12
|
+
id,
|
|
13
|
+
info,
|
|
14
|
+
ranges: spectraData.ranges,
|
|
15
|
+
});
|
|
16
|
+
spectra.push({ id, info, ranges: { values: ranges } });
|
|
12
17
|
}
|
|
13
18
|
else {
|
|
14
|
-
spectra.push({ info, zones: { values: spectraData.zones } });
|
|
19
|
+
spectra.push({ id, info, zones: { values: spectraData.zones } });
|
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15
20
|
}
|
|
16
21
|
}
|
|
17
22
|
return spectra;
|
|
18
23
|
}
|
|
19
24
|
exports.formatData = formatData;
|
|
25
|
+
function rescaleIntegration(spectrum) {
|
|
26
|
+
if (spectrum.info.nucleus !== '1H')
|
|
27
|
+
return spectrum.ranges;
|
|
28
|
+
let totalIntegration = spectrum.ranges.reduce((total, range) => (range.integration ? total + range.integration : total), 0);
|
|
29
|
+
for (let range of spectrum.ranges) {
|
|
30
|
+
if (range.integration) {
|
|
31
|
+
range.integration *= 100 / totalIntegration;
|
|
32
|
+
if (range.signals) {
|
|
33
|
+
const totalSignalIntegration = range.signals.reduce((total, signal) => signal.integration ? total + signal.integration : total, 0);
|
|
34
|
+
for (let signal of range.signals) {
|
|
35
|
+
if (signal.integration) {
|
|
36
|
+
signal.integration *= range.integration / totalSignalIntegration;
|
|
37
|
+
}
|
|
38
|
+
else {
|
|
39
|
+
signal.integration = range.integration;
|
|
40
|
+
}
|
|
41
|
+
}
|
|
42
|
+
}
|
|
43
|
+
}
|
|
44
|
+
}
|
|
45
|
+
return spectrum.ranges;
|
|
46
|
+
}
|
|
20
47
|
//# sourceMappingURL=formatData.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"formatData.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/formatData.ts"],"names":[],"mappings":";;;
|
|
1
|
+
{"version":3,"file":"formatData.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/formatData.ts"],"names":[],"mappings":";;;AAQA,uDAAoD;AAapD,SAAgB,UAAU,CACxB,QAA8B,EAAE;IAEhC,IAAI,UAAU,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAyB,CAAC;IAC3E,IAAI,OAAO,GAA2B,EAAE,CAAC;IACzC,KAAK,MAAM,WAAW,IAAI,UAAU,EAAE;QACpC,MAAM,EAAE,EAAE,EAAE,IAAI,EAAE,GAAG,WAAW,CAAC;QACjC,IAAI,IAAA,iCAAe,EAAC,WAAW,CAAC,EAAE;YAChC,MAAM,MAAM,GAAG,kBAAkB,CAAC;gBAChC,EAAE;gBACF,IAAI;gBACJ,MAAM,EAAE,WAAW,CAAC,MAAM;aAC3B,CAAC,CAAC;YACH,OAAO,CAAC,IAAI,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE,MAAM,EAAE,EAAE,MAAM,EAAE,MAAM,EAAE,EAAE,CAAC,CAAC;SACxD;aAAM;YACL,OAAO,CAAC,IAAI,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE,KAAK,EAAE,EAAE,MAAM,EAAE,WAAW,CAAC,KAAK,EAAE,EAAE,CAAC,CAAC;SAClE;KACF;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAnBD,gCAmBC;AAED,SAAS,kBAAkB,CAAC,QAA8B;IACxD,IAAI,QAAQ,CAAC,IAAI,CAAC,OAAO,KAAK,IAAI;QAAE,OAAO,QAAQ,CAAC,MAAM,CAAC;IAE3D,IAAI,gBAAgB,GAAG,QAAQ,CAAC,MAAM,CAAC,MAAM,CAC3C,CAAC,KAAK,EAAE,KAAK,EAAE,EAAE,CAAC,CAAC,KAAK,CAAC,WAAW,CAAC,CAAC,CAAC,KAAK,GAAG,KAAK,CAAC,WAAW,CAAC,CAAC,CAAC,KAAK,CAAC,EACzE,CAAC,CACF,CAAC;IAEF,KAAK,IAAI,KAAK,IAAI,QAAQ,CAAC,MAAM,EAAE;QACjC,IAAI,KAAK,CAAC,WAAW,EAAE;YACrB,KAAK,CAAC,WAAW,IAAI,GAAG,GAAG,gBAAgB,CAAC;YAC5C,IAAI,KAAK,CAAC,OAAO,EAAE;gBACjB,MAAM,sBAAsB,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,CACjD,CAAC,KAAK,EAAE,MAAM,EAAE,EAAE,CAChB,MAAM,CAAC,WAAW,CAAC,CAAC,CAAC,KAAK,GAAG,MAAM,CAAC,WAAW,CAAC,CAAC,CAAC,KAAK,EACzD,CAAC,CACF,CAAC;gBACF,KAAK,IAAI,MAAM,IAAI,KAAK,CAAC,OAAO,EAAE;oBAChC,IAAI,MAAM,CAAC,WAAW,EAAE;wBACtB,MAAM,CAAC,WAAW,IAAI,KAAK,CAAC,WAAW,GAAG,sBAAsB,CAAC;qBAClE;yBAAM;wBACL,MAAM,CAAC,WAAW,GAAG,KAAK,CAAC,WAAW,CAAC;qBACxC;iBACF;aACF;SACF;KACF;IAED,OAAO,QAAQ,CAAC,MAAM,CAAC;AACzB,CAAC"}
|
|
@@ -1,5 +1,5 @@
|
|
|
1
1
|
import type { Correlation, Link } from 'nmr-correlation';
|
|
2
|
-
import { SpectraDataWithIds } from '
|
|
2
|
+
import { SpectraDataWithIds } from '../../nmrAssigment';
|
|
3
3
|
export interface CorrelationWithIntegration extends Pick<Correlation, 'link' | 'atomType' | 'label' | 'attachment' | 'protonsCount'> {
|
|
4
4
|
integration: number;
|
|
5
5
|
indirectLinks: Array<Link>;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getTargetsAndCorrelations.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/getTargetsAndCorrelations.ts"],"names":[],"mappings":";;;AAAA,qDAAuD;
|
|
1
|
+
{"version":3,"file":"getTargetsAndCorrelations.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/getTargetsAndCorrelations.ts"],"names":[],"mappings":";;;AAAA,qDAAuD;AAKvD,6CAA0C;AAC1C,uFAAoF;AAsBpF,SAAgB,yBAAyB,CACvC,OAA6B,EAC7B,UAAe,EAAE;IAEjB,gFAAgF;IAChF,8DAA8D;IAE9D,MAAM,EAAE,SAAS,GAAG,EAAE,CAAC,EAAE,IAAI,EAAE,CAAC,EAAE,IAAI,EAAE,EAAE,GAAG,OAAO,CAAC;IAErD,MAAM,WAAW,GAAG,IAAA,uBAAU,EAAC,OAAO,CAAC,CAAC;IACxC,MAAM,EAAE,MAAM,EAAE,YAAY,EAAE,GAAG,IAAA,sCAAoB,EAAC,WAAW,EAAE;QACjE,SAAS;KACV,CAAC,CAAC;IAEH,IAAI,OAAO,GAAQ,EAAE,CAAC;IACtB,KAAK,MAAM,WAAW,IAAI,YAAY,EAAE;QACtC,IAAI,WAAW,CAAC,MAAM;YAAE,SAAS;QACjC,MAAM,EAAE,EAAE,EAAE,QAAQ,EAAE,QAAQ,EAAE,GAAG,WAAW,CAAC;QAC/C,IAAI,CAAC,OAAO,CAAC,QAAQ,CAAC;YAAE,OAAO,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;QAC/C,OAAO,CAAC,QAAQ,CAAC,CAAC,QAAQ,CAAC,GAAG,WAAW,CAAC;QAC1C,IAAI,QAAQ,KAAK,GAAG,EAAE;YACpB,OAAO,CAAC,QAAQ,CAAC,CAAC,QAAQ,CAAC,CAAC,WAAW;gBACrC,WAAW,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,MAAM,CAAC,WAAW,CAAC;SAC1C;aAAM;YACL,OAAO,CAAC,QAAQ,CAAC,CAAC,QAAQ,CAAC,CAAC,WAAW,GAAG,IAAA,iEAA+B,EACvE,WAAW,EACX,YAAY,CACb,CAAC;SACH;KACF;IAED,OAAO;QACL,OAAO;QACP,YAAY;KACb,CAAC;AACJ,CAAC;AAnCD,8DAmCC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"partialScore.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/partialScore.ts"],"names":[],"mappings":";;;;;;AAAA,qDAAsD;AAatD,8GAAsF;AAmBtF,SAAgB,YAAY,CAAC,OAAgB,EAAE,KAA0B;IACvE,MAAM,EACJ,2BAA2B,EAC3B,eAAe,EACf,eAAe,EACf,WAAW,EACX,OAAO,EACP,YAAY,GACb,GAAG,KAAK,CAAC;IAEV,MAAM,EAAE,SAAS,EAAE,WAAW,EAAE,qBAAqB,EAAE,GAAG,eAAe,CAAC;IAC1E,IAAI,WAAW,GAAG,CAAC,CAAC;IACpB,IAAI,YAAY,GAAG,CAAC,CAAC;IACrB,IAAI,cAAc,GAA4B,EAAE,CAAC;IACjD,IAAI,wBAAwB,GAAgC,EAAE,CAAC;IAC/D,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,OAAO,CAAgB,CAAC;IACtD,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE;QAChC,IAAI,UAAU,GAAG,CAAC,CAAC;QACnB,MAAM,EAAE,mBAAmB,EAAE,GAAG,eAAe,CAAC,QAAQ,CAAC,CAAC;QAC1D,MAAM,qBAAqB,GAAsB,EAAE,CAAC;QACpD,MAAM,iBAAiB,GAAG,OAAO,CAAC,QAAQ,CAAC,IAAI,EAAE,CAAC;QAClD,cAAc,CAAC,QAAQ,CAAC,GAAG,qBAAqB,CAAC;QACjD,wBAAwB,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;QACxC,YAAY,IAAI,iBAAiB,CAAC,MAAM,CAAC;QACzC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,iBAAiB,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACjD,MAAM,QAAQ,GAAG,iBAAiB,CAAC,CAAC,CAAC,CAAC;YACtC,IAAI,QAAQ,IAAI,QAAQ,KAAK,GAAG,EAAE;gBAChC,wBAAwB,CAAC,QAAQ,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;gBAC3C,IAAI,CAAC,qBAAqB,CAAC,QAAQ,CAAC,EAAE;oBACpC,qBAAqB,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;iBACtC;gBACD,qBAAqB,CAAC,QAAQ,CAAC,CAAC,IAAI,CAClC,2BAA2B,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,CACzC,CAAC;aACH;YACD,IAAI,QAAQ,KAAK,GAAG;gBAAE,UAAU,EAAE,CAAC;SACpC;QAED,IAAI,UAAU,GAAG,mBAAmB;YAAE,OAAO,CAAC,CAAC;QAC/C,WAAW,IAAI,UAAU,CAAC;KAC3B;IAED,MAAM,oBAAoB,GAAsB,EAAE,CAAC;IACnD,KAAK,MAAM,QAAQ,IAAI,cAAc,EAAE;QACrC,oBAAoB,CAAC,QAAQ,CAAC,GAAG,MAAM,CAAC,IAAI,CAAC,cAAc,CAAC,QAAQ,CAAC,CAAC,CAAC;KACxE;IAED,MAAM,0BAA0B,GAAG,MAAM,CAAC,MAAM,CAAC,oBAAoB,CAAC,CAAC;IACvE,IACE,0BAA0B,CAAC,MAAM,CAC/B,CAAC,GAAG,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,MAAM,KAAK,CAAC,CAAC,CAAC,CAAC,GAAG,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,EAC5C,CAAC,CACF,KAAK,0BAA0B,CAAC,MAAM,EACvC;QACA,OAAO,CAAC,CAAC;KACV;IAED,MAAM,oBAAoB,GAAG,aAAa,CAAC,IAAI,CAAC,EAAE,EAAE,WAAW,CAAC,CAAC;IACjE,wBAAwB;IACxB,MAAM,gBAAgB,GAIhB,EAAE,CAAC;IAET,KAAK,MAAM,QAAQ,IAAI,OAAO,EAAE;QAC9B,IAAI,QAAQ,KAAK,GAAG,IAAI,oBAAoB,CAAC,QAAQ,CAAC,CAAC,MAAM,GAAG,CAAC,EAAE;YACjE,gBAAgB,CAAC,IAAI,CACnB,GAAG,IAAA,4CAAkC,EACnC,oBAAoB,CAAC,QAAQ,CAAC,EAC9B,OAAO,CAAC,QAAQ,CAAC,EACjB,YAAY,CACb,CACF,CAAC;SACH;aAAM;YACL,KAAK,IAAI,QAAQ,IAAI,oBAAoB,CAAC,QAAQ,CAAC,EAAE;gBACnD,gBAAgB,CAAC,IAAI,CAAC;oBACpB,QAAQ;oBACR,SAAS,EAAE,CAAC,QAAQ,CAAC;oBACrB,WAAW,EAAE,OAAO,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,WAAW;iBAC7C,CAAC,CAAC;aACJ;SACF;KACF;
|
|
1
|
+
{"version":3,"file":"partialScore.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/partialScore.ts"],"names":[],"mappings":";;;;;;AAAA,qDAAsD;AAatD,8GAAsF;AAmBtF,SAAgB,YAAY,CAAC,OAAgB,EAAE,KAA0B;IACvE,MAAM,EACJ,2BAA2B,EAC3B,eAAe,EACf,eAAe,EACf,WAAW,EACX,OAAO,EACP,YAAY,GACb,GAAG,KAAK,CAAC;IAEV,MAAM,EAAE,SAAS,EAAE,WAAW,EAAE,qBAAqB,EAAE,GAAG,eAAe,CAAC;IAC1E,IAAI,WAAW,GAAG,CAAC,CAAC;IACpB,IAAI,YAAY,GAAG,CAAC,CAAC;IACrB,IAAI,cAAc,GAA4B,EAAE,CAAC;IACjD,IAAI,wBAAwB,GAAgC,EAAE,CAAC;IAC/D,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,OAAO,CAAgB,CAAC;IACtD,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE;QAChC,IAAI,UAAU,GAAG,CAAC,CAAC;QACnB,MAAM,EAAE,mBAAmB,EAAE,GAAG,eAAe,CAAC,QAAQ,CAAC,CAAC;QAC1D,MAAM,qBAAqB,GAAsB,EAAE,CAAC;QACpD,MAAM,iBAAiB,GAAG,OAAO,CAAC,QAAQ,CAAC,IAAI,EAAE,CAAC;QAClD,cAAc,CAAC,QAAQ,CAAC,GAAG,qBAAqB,CAAC;QACjD,wBAAwB,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;QACxC,YAAY,IAAI,iBAAiB,CAAC,MAAM,CAAC;QACzC,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,iBAAiB,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YACjD,MAAM,QAAQ,GAAG,iBAAiB,CAAC,CAAC,CAAC,CAAC;YACtC,IAAI,QAAQ,IAAI,QAAQ,KAAK,GAAG,EAAE;gBAChC,wBAAwB,CAAC,QAAQ,CAAC,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;gBAC3C,IAAI,CAAC,qBAAqB,CAAC,QAAQ,CAAC,EAAE;oBACpC,qBAAqB,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;iBACtC;gBACD,qBAAqB,CAAC,QAAQ,CAAC,CAAC,IAAI,CAClC,2BAA2B,CAAC,QAAQ,CAAC,CAAC,CAAC,CAAC,CACzC,CAAC;aACH;YACD,IAAI,QAAQ,KAAK,GAAG;gBAAE,UAAU,EAAE,CAAC;SACpC;QAED,IAAI,UAAU,GAAG,mBAAmB;YAAE,OAAO,CAAC,CAAC;QAC/C,WAAW,IAAI,UAAU,CAAC;KAC3B;IAED,MAAM,oBAAoB,GAAsB,EAAE,CAAC;IACnD,KAAK,MAAM,QAAQ,IAAI,cAAc,EAAE;QACrC,oBAAoB,CAAC,QAAQ,CAAC,GAAG,MAAM,CAAC,IAAI,CAAC,cAAc,CAAC,QAAQ,CAAC,CAAC,CAAC;KACxE;IAED,MAAM,0BAA0B,GAAG,MAAM,CAAC,MAAM,CAAC,oBAAoB,CAAC,CAAC;IACvE,IACE,0BAA0B,CAAC,MAAM,CAC/B,CAAC,GAAG,EAAE,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,CAAC,MAAM,KAAK,CAAC,CAAC,CAAC,CAAC,GAAG,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,EAC5C,CAAC,CACF,KAAK,0BAA0B,CAAC,MAAM,EACvC;QACA,OAAO,CAAC,CAAC;KACV;IAED,MAAM,oBAAoB,GAAG,aAAa,CAAC,IAAI,CAAC,EAAE,EAAE,WAAW,CAAC,CAAC;IACjE,wBAAwB;IACxB,MAAM,gBAAgB,GAIhB,EAAE,CAAC;IAET,KAAK,MAAM,QAAQ,IAAI,OAAO,EAAE;QAC9B,IAAI,QAAQ,KAAK,GAAG,IAAI,oBAAoB,CAAC,QAAQ,CAAC,CAAC,MAAM,GAAG,CAAC,EAAE;YACjE,gBAAgB,CAAC,IAAI,CACnB,GAAG,IAAA,4CAAkC,EACnC,oBAAoB,CAAC,QAAQ,CAAC,EAC9B,OAAO,CAAC,QAAQ,CAAC,EACjB,YAAY,CACb,CACF,CAAC;SACH;aAAM;YACL,KAAK,IAAI,QAAQ,IAAI,oBAAoB,CAAC,QAAQ,CAAC,EAAE;gBACnD,gBAAgB,CAAC,IAAI,CAAC;oBACpB,QAAQ;oBACR,SAAS,EAAE,CAAC,QAAQ,CAAC;oBACrB,WAAW,EAAE,OAAO,CAAC,CAAC,CAAC,QAAQ,CAAC,CAAC,WAAW;iBAC7C,CAAC,CAAC;aACJ;SACF;KACF;IAED,KAAK,MAAM,KAAK,IAAI,gBAAgB,EAAE;QACpC,MAAM,EAAE,WAAW,EAAE,QAAQ,EAAE,GAAG,KAAK,CAAC;QACxC,IAAI,WAAW,KAAK,SAAS,IAAI,KAAK,CAAC,WAAW,CAAC;YAAE,SAAS;QAE9D,IAAI,KAAK,GAAG,CAAC,CAAC;QACd,KAAK,IAAI,QAAQ,IAAI,KAAK,CAAC,SAAS,EAAE;YACpC,IAAI,cAAc,GAAG,cAAc,CAAC,QAAQ,CAAC,CAAC,QAAQ,CAAC,CAAC;YACxD,KAAK,MAAM,KAAK,IAAI,cAAc,EAAE;gBAClC,MAAM,EAAE,UAAU,EAAE,QAAQ,EAAE,gBAAgB,EAAE,GAC9C,oBAAoB,CAAC,KAAK,CAAC,CAAC;gBAC9B,IAAI,QAAQ,KAAK,gBAAgB;oBAAE,KAAK,IAAI,UAAU,CAAC,YAAY,CAAC;aACrE;SACF;QACD,IAAI,KAAK,GAAG,WAAW,IAAI,CAAC,EAAE;YAC5B,OAAO,CAAC,CAAC;SACV;KACF;IAED,sBAAsB;IACtB,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,IAAI,kBAAkB,GAAG,CAAC,CAAC;IAC3B,IAAI,qBAAqB,EAAE;QACzB,kBAAkB,GAAG,CAAC,CAAC;QACvB,KAAK,GAAG,CAAC,CAAC;QACV,KAAK,MAAM,QAAQ,IAAI,MAAM,CAAC,IAAI,CAAC,OAAO,CAAgB,EAAE;YAC1D,MAAM,mBAAmB,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;YAC9C,MAAM,mBAAmB,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;YAC9C,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,mBAAmB,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE;gBAC/D,MAAM,QAAQ,GAAG,mBAAmB,CAAC,KAAK,CAAC,CAAC;gBAC5C,IAAI,QAAQ,IAAI,QAAQ,KAAK,GAAG,EAAE;oBAChC,KAAK,EAAE,CAAC;oBACR,IAAI,KAAK,GAAG,2BAA2B,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,CAAC;oBACzD,IAAI,MAAM,GAAG,WAAW,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,CAAC;oBAC1C,IAAI,MAAM,GAAG,mBAAmB,CAAC,QAAQ,CAAC,CAAC;oBAC3C,IAAI,KAAK,GAAG,WAAW,CAAC,QAAQ,CAAC,CAAC;oBAClC,sBAAsB;oBACtB,iDAAiD;oBACjD,IAAI;oBACJ,IAAI,OAAO,MAAM,CAAC,KAAK,KAAK,WAAW,EAAE;wBACvC,sCAAsC;wBACtC,kBAAkB,IAAI,CAAC,CAAC;qBACzB;yBAAM;wBACL,MAAM,WAAW,GAAG,IAAA,qCAAmB,EAAC,MAAM,CAAC,CAAC;wBAEhD,IAAI,WAAW,KAAK,SAAS,EAAE;4BAC7B,MAAM,IAAI,KAAK,CAAC,2BAA2B,CAAC,CAAC;yBAC9C;wBAED,IAAI,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,MAAM,CAAC,KAAK,GAAG,WAAW,CAAC,CAAC;wBAChD,IAAI,IAAI,GAAG,KAAK,EAAE;4BAChB,wCAAwC;4BACxC,kBAAkB,IAAI,CAAC,CAAC;yBACzB;6BAAM;4BACL,IAAI,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,GAAG,KAAK,CAAC,CAAC;4BAC9B,kBAAkB,IAAI,CAAC,CAAC,IAAI,GAAG,KAAK,CAAC,GAAG,IAAI,GAAG,CAAC,CAAC;yBAClD;qBACF;iBACF;aACF;SACF;QACD,IAAI,KAAK,GAAG,CAAC,EAAE;YACb,kBAAkB,IAAI,KAAK,CAAC;SAC7B;KACF;IAED,IAAI,SAAS,GAAG,CAAC,CAAC;IAElB,IAAI,cAAc,CAAC,oBAAoB,CAAC,GAAG,CAAC,EAAE;QAC5C,IAAI,aAAa,GAA8B,EAAE,CAAC;QAClD,IAAI,YAAY,GAAkD,EAAE,CAAC;QAErE,KAAK,MAAM,QAAQ,IAAI,MAAM,CAAC,IAAI,CAChC,wBAAwB,CACV,EAAE;YAChB,YAAY,GAAG,YAAY,CAAC,MAAM,CAChC,wBAAwB,CAAC,QAAQ,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,EAAE,KAAK,EAAE,CAAC,EAAE,QAAQ,EAAE,CAAC,CAAC,CACxE,CAAC;SACH;QAED,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,YAAY,CAAC,MAAM,EAAE,CAAC,EAAE,EAAE;YAC5C,MAAM,EAAE,QAAQ,EAAE,SAAS,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,YAAY,CAAC,CAAC,CAAC,CAAC;YAC/D,MAAM,WAAW,GACf,WAAW,CAAC,SAAS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|
|
@@ -2,5 +2,5 @@ export declare type Nuclei = '1H' | '2H' | '3H' | '3He' | '7Li' | '13C' | '14N'
|
|
|
2
2
|
declare type GyromagneticRatio = {
|
|
3
3
|
[key in Nuclei]: number;
|
|
4
4
|
};
|
|
5
|
-
export declare const
|
|
5
|
+
export declare const gyromagneticRatio: GyromagneticRatio;
|
|
6
6
|
export {};
|
|
@@ -2,8 +2,8 @@
|
|
|
2
2
|
// sources:
|
|
3
3
|
// https://en.wikipedia.org/wiki/Gyromagnetic_ratio
|
|
4
4
|
Object.defineProperty(exports, "__esModule", { value: true });
|
|
5
|
-
exports.
|
|
6
|
-
exports.
|
|
5
|
+
exports.gyromagneticRatio = void 0;
|
|
6
|
+
exports.gyromagneticRatio = {
|
|
7
7
|
'1H': 267.52218744e6,
|
|
8
8
|
'2H': 41.065e6,
|
|
9
9
|
'3H': 285.3508e6,
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"gyromagneticRatio.js","sourceRoot":"","sources":["../../src/constants/gyromagneticRatio.ts"],"names":[],"mappings":";AAAA,WAAW;AACX,mDAAmD;;;AA4BtC,QAAA,
|
|
1
|
+
{"version":3,"file":"gyromagneticRatio.js","sourceRoot":"","sources":["../../src/constants/gyromagneticRatio.ts"],"names":[],"mappings":";AAAA,WAAW;AACX,mDAAmD;;;AA4BtC,QAAA,iBAAiB,GAAsB;IAClD,IAAI,EAAE,cAAc;IACpB,IAAI,EAAE,QAAQ;IACd,IAAI,EAAE,UAAU;IAChB,KAAK,EAAE,CAAC,SAAS;IACjB,KAAK,EAAE,SAAS;IAChB,KAAK,EAAE,UAAU;IACjB,KAAK,EAAE,QAAQ;IACf,KAAK,EAAE,CAAC,QAAQ;IAChB,KAAK,EAAE,CAAC,QAAQ;IAChB,KAAK,EAAE,SAAS;IAChB,MAAM,EAAE,QAAQ;IAChB,MAAM,EAAE,QAAQ;IAChB,MAAM,EAAE,CAAC,OAAO;IAChB,KAAK,EAAE,SAAS;IAChB,MAAM,EAAE,OAAO;IACf,MAAM,EAAE,QAAQ;IAChB,MAAM,EAAE,QAAQ;IAChB,OAAO,EAAE,CAAC,QAAQ;CACnB,CAAC"}
|
package/lib/index.d.ts
CHANGED
|
@@ -28,10 +28,12 @@ export * from './databases/getDatabase';
|
|
|
28
28
|
export * from './databases/carbonImpurities';
|
|
29
29
|
export * from './databases/protonImpurities';
|
|
30
30
|
export type { NMRSignal1D } from './signals/NMRSignal1D';
|
|
31
|
-
export type { NMRSignal2D } from './xyz/NMRSignal2D';
|
|
31
|
+
export type { NMRSignal2D, Signal2DAxisData } from './xyz/NMRSignal2D';
|
|
32
32
|
export type { NMRRange } from './xy/NMRRange';
|
|
33
33
|
export type { NMRZone } from './xyz/NMRZone';
|
|
34
34
|
export type { NMRPeak1D } from './peaks/NMRPeak1D';
|
|
35
35
|
export type { Prediction1D } from './prediction/prediction1D';
|
|
36
36
|
export type { Jcoupling } from './signals/jcoupling';
|
|
37
|
+
export type { DatabaseNMREntry } from './databases/DatabaseNMREntry';
|
|
37
38
|
export type { DataBaseLevelStructure, DataBaseStructure, } from './prediction/dataStructure';
|
|
39
|
+
export type { NMRSignal1DWithId, NMRSignal2DWithId, SpectraData1DWithIds, SpectraData2DWithIds, SpectraDataWithIds, } from './assignment/nmrAssigment';
|
|
@@ -12,14 +12,14 @@ function getFrequency(
|
|
|
12
12
|
nucleus, observedNucleusData) {
|
|
13
13
|
const { nucleus: obsNucleus, frequency } = observedNucleusData;
|
|
14
14
|
checkExistence(nucleus, obsNucleus);
|
|
15
|
-
return ((frequency * gyromagneticRatio_1.
|
|
16
|
-
gyromagneticRatio_1.
|
|
15
|
+
return ((frequency * gyromagneticRatio_1.gyromagneticRatio[nucleus]) /
|
|
16
|
+
gyromagneticRatio_1.gyromagneticRatio[obsNucleus]);
|
|
17
17
|
}
|
|
18
18
|
exports.getFrequency = getFrequency;
|
|
19
19
|
function checkExistence(...nucleus) {
|
|
20
20
|
let nuclei = [];
|
|
21
21
|
for (const n of nucleus) {
|
|
22
|
-
if (!(n in gyromagneticRatio_1.
|
|
22
|
+
if (!(n in gyromagneticRatio_1.gyromagneticRatio)) {
|
|
23
23
|
nuclei.push(n);
|
|
24
24
|
}
|
|
25
25
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getFrequency.js","sourceRoot":"","sources":["../../src/utilities/getFrequency.ts"],"names":[],"mappings":";;;AAAA,
|
|
1
|
+
{"version":3,"file":"getFrequency.js","sourceRoot":"","sources":["../../src/utilities/getFrequency.ts"],"names":[],"mappings":";;;AAAA,sEAA2E;AAgB3E;;GAEG;AACH,SAAgB,YAAY;AAC1B;;GAEG;AACH,OAAgB,EAChB,mBAAwC;IAExC,MAAM,EAAE,OAAO,EAAE,UAAU,EAAE,SAAS,EAAE,GAAG,mBAAmB,CAAC;IAE/D,cAAc,CAAC,OAAO,EAAE,UAAU,CAAC,CAAC;IAEpC,OAAO,CACL,CAAC,SAAS,GAAG,qCAAiB,CAAC,OAAiB,CAAC,CAAC;QAClD,qCAAiB,CAAC,UAAoB,CAAC,CACxC,CAAC;AACJ,CAAC;AAfD,oCAeC;AAED,SAAS,cAAc,CAAC,GAAG,OAAkB;IAC3C,IAAI,MAAM,GAAa,EAAE,CAAC;IAC1B,KAAK,MAAM,CAAC,IAAI,OAAO,EAAE;QACvB,IAAI,CAAC,CAAC,CAAC,IAAI,qCAAiB,CAAC,EAAE;YAC7B,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;SAChB;KACF;IACD,IAAI,MAAM,CAAC,MAAM,KAAK,CAAC,EAAE;QACvB,MAAM,IAAI,KAAK,CAAC,GAAG,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,mBAAmB,CAAC,CAAC;KAC3D;AACH,CAAC"}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getAssignments.js","sourceRoot":"","sources":["../../src/assignment/getAssignments.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,iCAAiC,EAAE,MAAM,mBAAmB,CAAC;AAQtE,OAAO,EAEL,gBAAgB,GAEjB,MAAM,wCAAwC,CAAC;AAChD,OAAO,EAAE,QAAQ,EAAE,MAAM,gCAAgC,CAAC;AAC1D,OAAO,EAAE,yBAAyB,EAAE,MAAM,iDAAiD,CAAC;AAC5F,OAAO,WAAW,MAAM,mCAAmC,CAAC;
|
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1
|
+
{"version":3,"file":"getAssignments.js","sourceRoot":"","sources":["../../src/assignment/getAssignments.ts"],"names":[],"mappings":"AACA,OAAO,EAAE,iCAAiC,EAAE,MAAM,mBAAmB,CAAC;AAQtE,OAAO,EAEL,gBAAgB,GAEjB,MAAM,wCAAwC,CAAC;AAChD,OAAO,EAAE,QAAQ,EAAE,MAAM,gCAAgC,CAAC;AAC1D,OAAO,EAAE,yBAAyB,EAAE,MAAM,iDAAiD,CAAC;AAC5F,OAAO,WAAW,MAAM,mCAAmC,CAAC;AA0E5D,MAAM,CAAC,KAAK,UAAU,cAAc,CAClC,KAA6B,EAC7B,UAAiC,EAAE;IAEnC,IAAI,EACF,eAAe,GAAG,EAAE,EACpB,UAAU,EACV,QAAQ,GAAG,CAAC,EACZ,YAAY,GAAG,EAAE,EACjB,mBAAmB,EACnB,OAAO,GAAG,IAAI,EACd,iBAAiB,GAAG,EAAE,EACtB,WAAW,GAAG,EAAE,EAChB,WAAW,EAAE,kBAAkB,GAAG,EAAE,GACrC,GAAG,OAAO,CAAC;IAEZ,MAAM,EACJ,SAAS,GAAG,EAAE,CAAC,EAAE,GAAG,EAAE,CAAC,EAAE,CAAC,EAAE,EAC5B,qBAAqB,GAAG,KAAK,EAC7B,wBAAwB,GAAG,IAAI,GAChC,GAAG,eAAe,CAAC;IAEpB,MAAM,QAAQ,GAAG,KAAK,CAAC,QAAQ,CAAC;IAEhC,IAAI,CAAC,QAAQ;QAAE,MAAM,IAAI,KAAK,CAAC,mCAAmC,CAAC,CAAC;IAEpE,QAAQ,CAAC,oBAAoB,EAAE,CAAC;IAChC,iCAAiC,CAAC,QAAQ,CAAC,CAAC;IAE5C,MAAM,OAAO,GAAG,QAAQ,CAAC,KAAK,CAAC,OAAO,CAAC,CAAC;IACxC,MAAM,EAAE,OAAO,EAAE,YAAY,EAAE,GAAG,yBAAyB,CACzD,OAAO,EACP,kBAAkB,CACnB,CAAC;IAEF,MAAM,EAAE,eAAe,EAAE,GAAG,WAAW,CAAC,YAAY,EAAE,UAAU,CAAC,CAAC;IAElE,MAAM,SAAS,GAAG,MAAM,gBAAgB,CAAC;QACvC,eAAe,EAAE;YACf,SAAS;YACT,qBAAqB;YACrB,wBAAwB;SACzB;QACD,OAAO;QACP,QAAQ;QACR,OAAO;QACP,QAAQ;QACR,YAAY;QACZ,eAAe;QACf,mBAAmB;QACnB,YAAY;QACZ,OAAO;QACP,iBAAiB;QACjB,WAAW;KACZ,CAAC,CAAC;IAEH,OAAO,SAAS,CAAC;AACnB,CAAC"}
|
|
@@ -53,10 +53,12 @@ export async function buildAssignments(props) {
|
|
|
53
53
|
checkNMRSignal1D(joinedSignals);
|
|
54
54
|
if (!predictions[atomType])
|
|
55
55
|
predictions[atomType] = {};
|
|
56
|
+
let totalHydrogens = 0;
|
|
56
57
|
for (let prediction of joinedSignals) {
|
|
57
58
|
const diaID = prediction.diaIDs[0];
|
|
58
59
|
const index = prediction.atoms[0];
|
|
59
60
|
const allHydrogens = getAllHydrogens[atomType](molecule, index);
|
|
61
|
+
totalHydrogens += prediction.nbAtoms * allHydrogens;
|
|
60
62
|
predictions[atomType][diaID] = {
|
|
61
63
|
...prediction,
|
|
62
64
|
diaIDIndex: index,
|
|
@@ -65,6 +67,9 @@ export async function buildAssignments(props) {
|
|
|
65
67
|
pathLength: pathLengthMatrix[index],
|
|
66
68
|
};
|
|
67
69
|
}
|
|
70
|
+
for (let diaID in predictions[atomType]) {
|
|
71
|
+
predictions[atomType][diaID].allHydrogens *= 100 / totalHydrogens;
|
|
72
|
+
}
|
|
68
73
|
infoByAtomType[atomType] = {
|
|
69
74
|
nSources: joinedSignals.length,
|
|
70
75
|
currentIndex: 0,
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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|
|
1
|
+
{"version":3,"file":"buildAssignments.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/buildAssignments.ts"],"names":[],"mappings":"AAAA,OAAO,OAAO,MAAM,aAAa,CAAC;AAGlC,OAAO,EAAE,qBAAqB,EAAE,MAAM,mBAAmB,CAAC;AAO1D,OAAO,EAAE,aAAa,EAAE,MAAM,mCAAmC,CAAC;AAClE,OAAO,EAAE,aAAa,EAAE,MAAM,mCAAmC,CAAC;AAKlE,OAAO,EACL,2BAA2B,GAE5B,MAAM,+BAA+B,CAAC;AACvC,OAAO,EAAsB,WAAW,EAAE,MAAM,eAAe,CAAC;AAEhE,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AACpD,OAAO,EAAE,aAAa,EAAE,MAAM,iBAAiB,CAAC;AAEhD,MAAM,UAAU,GAAG,CAAC,CAAqB,EAAE,CAAqB,EAAE,EAAE;IAClE,OAAO,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,KAAK,CAAC;AAC3B,CAAC,CAAC;AAEF,MAAM,SAAS,GAAG,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC,EAAE,aAAa,EAAE,CAAC;AA4CzD,SAAS,gBAAgB,CACvB,OAAsB;IAEtB,MAAM,IAAI,GAA0C;QAClD,SAAS;QACT,QAAQ;QACR,OAAO;KACR,CAAC;IACF,KAAK,MAAM,MAAM,IAAI,OAAO,EAAE;QAC5B,KAAK,IAAI,GAAG,IAAI,IAAI,EAAE;YACpB,IAAI,CAAC,MAAM,CAAC,GAAG,CAAC;gBAAE,MAAM,IAAI,KAAK,CAAC,YAAY,GAAG,iBAAiB,CAAC,CAAC;SACrE;KACF;AACH,CAAC;AAyBD,MAAM,CAAC,MAAM,eAAe,GAAG;IAC7B,CAAC,EAAE,CAAC,CAAW,EAAE,CAAS,EAAE,EAAE,CAAC,CAAC,CAAC,eAAe,CAAC,CAAC,CAAC;IACnD,CAAC,EAAE,GAAG,EAAE,CAAC,CAAC;CACX,CAAC;AAEF,MAAM,CAAC,KAAK,UAAU,gBAAgB,CAAC,KAA2B;IAChE,MAAM,EACJ,OAAO,EACP,QAAQ,EACR,eAAe,EACf,OAAO,EACP,QAAQ,EACR,mBAAmB,GAAG,EAAE,EACxB,YAAY,EACZ,YAAY,EACZ,eAAe,EACf,iBAAiB,EACjB,WAAW,EAAE,eAAe,GAAG,EAAE,EACjC,OAAO,GACR,GAAG,KAAK,CAAC;IAEV,IAAI,IAAI,GAAG,IAAI,IAAI,EAAE,CAAC;IACtB,IAAI,SAAS,GAAG,IAAI,CAAC,OAAO,EAAE,CAAC;IAC/B,IAAI,eAAe,GAAG,QAAQ,CAAC;IAE/B,IAAI,KAAK,GAAqB;QAC5B,SAAS,EAAE,IAAI,OAAO,CAAC,UAAU,CAAC;QAClC,UAAU,EAAE,CAAC;KACd,CAAC;IAEF,MAAM,gBAAgB,GAAG,qBAAqB,CAAC,QAAQ,EAAE;QACvD,UAAU,EAAE,IAAI;KACjB,CAAC,CAAC;IAEH,IAAI,cAAc,GAAmB,EAAE,CAAC;IACxC,MAAM,WAAW,GAA0B,EAAE,CAAC;IAC9C,IAAI,qBAAqB,GAA2B,EAAE,CAAC;IACvD,IAAI,2BAA2B,GAAgC,EAAE,CAAC;IAElE,KAAK,MAAM,kBAAkB,IAAI,eAAe,EAAE;QAChD,KAAK,MAAM,QAAQ,IAAI,kBAAkB,EAAE;YACzC,MAAM,OAAO,GAAG,iBAAiB,CAAC,QAAQ,CAAC,CAAC;YAC5C,MAAM,gBAAgB,GAAG,eAAe,CAAC,QAAQ,CAAC,CAAC;YACnD,IAAI,EAAE,aAAa,EAAE,GAAG,gBAAgB;gBACtC,CAAC,CAAC,EAAE,aAAa,EAAE,gBAAgB,EAAE;gBACrC,CAAC,CAAC,MAAM,SAAS,CAAC,QAAQ,CAAC,CAAC,QAAQ,EAAE,OAAO,CAAC,CAAC;YAEjD,gBAAgB,CAAC,aAAa,CAAC,CAAC;YAEhC,IAAI,CAAC,WAAW,CAAC,QAAQ,CAAC;gBAAE,WAAW,CAAC,QAAQ,CAAC,GAAG,EAAE,CAAC;YAEvD,IAAI,cAAc,GAAG,CAAC,CAAC;YACvB,KAAK,IAAI,UAAU,IAAI,aAAa,EAAE;gBACpC,MAAM,KAAK,GAAG,UAAU,CAAC,MAAM,CAAC,CAAC,CAAC,CAAC;gBACnC,MAAM,KAAK,GAAG,UAAU,CAAC,KAAK,CAAC,CAAC,CAAC,CAAC;gBAClC,MAAM,YAAY,GAAG,eAAe,CAAC,QAAQ,CAAC,CAAC,QAAQ,EAAE,KAAK,CAAC,CAAC;gBAChE,cAAc,IAAI,UAAU,CAAC,OAAO,GAAG,YAAY,CAAC;gBACpD,WAAW,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,GAAG;oBAC7B,GAAG,UAAU;oBACb,UAAU,EAAE,KAAK;oBACjB,YAAY,EAAE,UAAU,CAAC,OAAO,GAAG,YAAY;oBAC/C,YAAY,EAAE,YAAY;oBAC1B,UAAU,EAAE,gBAAgB,CAAC,KAAK,CAAa;iBAChD,CAAC;aACH;YACD,KAAK,IAAI,KAAK,IAAI,WAAW,CAAC,QAAQ,CAAC,EAAE;gBACvC,WAAW,CAAC,QAAQ,CAAC,CAAC,KAAK,CAAC,CAAC,YAAY,IAAI,GAAG,GAAG,cAAc,CAAC;aACnE;YACD,cAAc,CAAC,QAAQ,CAAC,GAAG;gBACzB,QAAQ,EAAE,aAAa,CAAC,MAAM;gBAC9B,YAAY,EAAE,CAAC;gBACf,mBAAmB,EAAE,mBAAmB,CAAC,QAAQ,CAAC,IAAI,CAAC;aACxD,CAAC;SACH;QAED,qBAAqB,GAAG,2BAA2B,CAAC,qBAAqB,EAAE;YACzE,eAAe;YACf,WAAW;YACX,OAAO;SACR,CAAC,CAAC;QAEH,2BAA2B,GAAG,EAAE,CAAC;QACjC,KAAK,MAAM,QAAQ,IAAI,qBAAqB,EAAE;YAC5C,2BAA2B,CAAC,QAAQ,CAAC,GAAG,MAAM,CAAC,IAAI,CACjD,qBAAqB,CAAC,QAAQ,CAAC,CAChC,CAAC;SACH;QAED,IAAI,gBAAgB,GAAG,mBAAmB,CACxC,KAAK,EACL,cAAc,EACd,kBAAkB,CACnB,CAAC;QAEF,KAAK,GAAG;YACN,SAAS,EAAE,IAAI,OAAO,CAAC,UAAU,CAAC;YAClC,UAAU,EAAE,CAAC;SACd,CAAC;QAEF,KAAK,IAAI,OAAO,IAAI,gBAAgB,EAAE;YACpC,WAAW,CACT;gBACE,gBAAgB,EAAE,kBAAkB;gBACpC,eAAe;gBACf,OAAO;gBACP,SAAS;gBACT,OAAO;gBACP,WAAW;gBACX,YAAY;gBACZ,YAAY;gBACZ,eAAe;gBACf,qBAAqB;gBACrB,2BAA2B;aAC5B,EACD,cAAc,EACd,OAAO,EACP,KAAK,CACN,CAAC;SACH;KACF;IACD,OAAO,mBAAmB,CAAC;QACzB,KAAK;QACL,OAAO;QACP,2BAA2B;QAC3B,OAAO;KACR,CAAC,CAAC;AACL,CAAC;AASD,SAAS,mBAAmB,CAAC,KAA+B;;IAC1D,MAAM,EAAE,KAAK,EAAE,OAAO,EAAE,2BAA2B,EAAE,OAAO,EAAE,GAAG,KAAK,CAAC;IACvE,MAAM,EAAE,SAAS,EAAE,GAAG,KAAK,CAAC;IAC5B,MAAM,WAAW,GAAQ,EAAE,CAAC;IAC5B,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,OAAO,CAAgB,CAAC;IACtD,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE;QAChC,MAAM,gBAAgB,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;QAC3C,KAAK,MAAM,QAAQ,IAAI,gBAAgB,EAAE;YACvC,IAAI,MAAM,GAAG,gBAAgB,CAAC,QAAQ,CAAC,CAAC;YACxC,KAAK,MAAM,IAAI,IAAI,MAAM,CAAC,IAAI,EAAE;gBAC9B,MAAM,QAAQ,GAAG,IAAI,CAAC,MAAM,CAAC,EAAE,CAAC;gBAChC,IAAI,WAAW,CAAC,QAAQ,CAAC;oBAAE,SAAS;gBACpC,WAAW,CAAC,IAAI,CAAC,MAAM,CAAC,EAAE,CAAC,GAAG,aAAa,CAAC,QAAQ,EAAE,OAAO,CAAC,CAAC;aAChE;SACF;KACF;IAED,MAAM,MAAM,GAAG,EAAE,CAAC;IAClB,KAAK,IAAI,QAAQ,IAAI,SAAS,CAAC,QAAQ,EAAE;QACvC,MAAM,aAAa,GAAG,IAAI,CAAC,KAAK,CAC9B,IAAI,CAAC,SAAS,CAAC,OAAO,CAAC,CACA,CAAC;QAC1B,MAAM,EAAE,UAAU,EAAE,KAAK,EAAE,GAAG,QAAQ,CAAC;QACvC,MAAM,SAAS,GAAG,MAAM,CAAC,IAAI,CAAC,UAAU,CAAgB,CAAC;QACzD,KAAK,MAAM,QAAQ,IAAI,SAAS,EAAE;YAChC,MAAM,gBAAgB,GAAG,OAAO,CAAC,QAAQ,CAAC,CAAC;YAC3C,MAAM,sBAAsB,GAAG,UAAU,CAAC,QAAQ,CAAC,CAAC;YACpD,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,sBAAsB,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE;gBAClE,MAAM,QAAQ,GAAG,sBAAsB,CAAC,KAAK,CAAC,CAAC;gBAE/C,IAAI,QAAQ,KAAK,GAAG,IAAI,CAAC,QAAQ;oBAAE,SAAS;gBAE5C,MAAM,MAAM,GAAG,gBAAgB,C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@@ -4,17 +4,13 @@ export function checkIDs(input = []) {
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4
4
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let inputClone = JSON.parse(JSON.stringify(input));
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5
5
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let spectra = [];
|
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6
6
|
for (const spectraData of inputClone) {
|
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7
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+
if (!('info' in spectraData)) {
|
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8
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+
throw new Error('each spectrum should contain info properties with nucleus information');
|
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9
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+
}
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7
10
|
const { info, id } = spectraData;
|
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8
11
|
if (isSpectraData1D(spectraData)) {
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9
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-
let
|
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10
|
-
|
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11
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-
const { integration } = element;
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12
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-
for (let signal of element.signals || []) {
|
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13
|
-
if (!signal.integration)
|
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14
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-
signal.integration = integration;
|
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15
|
-
}
|
|
16
|
-
}
|
|
17
|
-
spectra.push({ id, info, ranges: data });
|
|
12
|
+
let ranges = addIDs(spectraData.ranges);
|
|
13
|
+
spectra.push({ id, info, ranges });
|
|
18
14
|
}
|
|
19
15
|
else {
|
|
20
16
|
let data = addIDs(spectraData.zones);
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"checkIDs.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/checkIDs.ts"],"names":[],"mappings":"AAOA,OAAO,UAAU,MAAM,eAAe,CAAC;AAEvC,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;
|
|
1
|
+
{"version":3,"file":"checkIDs.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/checkIDs.ts"],"names":[],"mappings":"AAOA,OAAO,UAAU,MAAM,eAAe,CAAC;AAEvC,OAAO,EAAE,eAAe,EAAE,MAAM,mBAAmB,CAAC;AAEpD,MAAM,UAAU,QAAQ,CAAC,QAAuB,EAAE;IAChD,IAAI,UAAU,GAAG,IAAI,CAAC,KAAK,CAAC,IAAI,CAAC,SAAS,CAAC,KAAK,CAAC,CAAkB,CAAC;IACpE,IAAI,OAAO,GAAyB,EAAE,CAAC;IACvC,KAAK,MAAM,WAAW,IAAI,UAAU,EAAE;QACpC,IAAI,CAAC,CAAC,MAAM,IAAI,WAAW,CAAC,EAAE;YAC5B,MAAM,IAAI,KAAK,CACb,uEAAuE,CACxE,CAAC;SACH;QAED,MAAM,EAAE,IAAI,EAAE,EAAE,EAAE,GAAG,WAAW,CAAC;QACjC,IAAI,eAAe,CAAC,WAAW,CAAC,EAAE;YAChC,IAAI,MAAM,GAAG,MAAM,CAAC,WAAW,CAAC,MAAM,CAAsB,CAAC;YAC7D,OAAO,CAAC,IAAI,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE,MAAM,EAAE,CAAC,CAAC;SACpC;aAAM;YACL,IAAI,IAAI,GAAG,MAAM,CAAC,WAAW,CAAC,KAAK,CAAqB,CAAC;YACzD,OAAO,CAAC,IAAI,CAAC,EAAE,EAAE,EAAE,IAAI,EAAE,KAAK,EAAE,IAAI,EAAE,CAAC,CAAC;SACzC;KACF;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,MAAM,UAAU,MAAM,CACpB,IAA4B;IAE5B,KAAK,MAAM,OAAO,IAAI,IAAI,EAAE;QAC1B,IAAI,CAAC,OAAO,CAAC,EAAE;YAAE,MAAM,IAAI,KAAK,CAAC,4BAA4B,CAAC,CAAC;QAC/D,KAAK,IAAI,MAAM,IAAI,OAAO,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,CAAC,MAAM,CAAC,EAAE;gBAAE,MAAM,IAAI,KAAK,CAAC,wBAAwB,CAAC,CAAC;SAC3D;KACF;AACH,CAAC;AAED,MAAM,UAAU,MAAM,CAAC,IAA4B;IACjD,KAAK,MAAM,OAAO,IAAI,IAAI,EAAE;QAC1B,IAAI,CAAC,OAAO,CAAC,EAAE;YAAE,OAAO,CAAC,EAAE,GAAG,UAAU,EAAE,CAAC;QAC3C,KAAK,IAAI,MAAM,IAAI,OAAO,CAAC,OAAO,IAAI,EAAE,EAAE;YACxC,IAAI,CAAC,MAAM,CAAC,EAAE;gBAAE,MAAM,CAAC,EAAE,GAAG,UAAU,EAAE,CAAC;SAC1C;KACF;IACD,MAAM,CAAC,IAAI,CAAC,CAAC;IACb,OAAO,IAAI,CAAC;AACd,CAAC"}
|
|
@@ -3,14 +3,41 @@ export function formatData(input = []) {
|
|
|
3
3
|
let inputClone = JSON.parse(JSON.stringify(input));
|
|
4
4
|
let spectra = [];
|
|
5
5
|
for (const spectraData of inputClone) {
|
|
6
|
-
const { info } = spectraData;
|
|
6
|
+
const { id, info } = spectraData;
|
|
7
7
|
if (isSpectraData1D(spectraData)) {
|
|
8
|
-
|
|
8
|
+
const ranges = rescaleIntegration({
|
|
9
|
+
id,
|
|
10
|
+
info,
|
|
11
|
+
ranges: spectraData.ranges,
|
|
12
|
+
});
|
|
13
|
+
spectra.push({ id, info, ranges: { values: ranges } });
|
|
9
14
|
}
|
|
10
15
|
else {
|
|
11
|
-
spectra.push({ info, zones: { values: spectraData.zones } });
|
|
16
|
+
spectra.push({ id, info, zones: { values: spectraData.zones } });
|
|
12
17
|
}
|
|
13
18
|
}
|
|
14
19
|
return spectra;
|
|
15
20
|
}
|
|
21
|
+
function rescaleIntegration(spectrum) {
|
|
22
|
+
if (spectrum.info.nucleus !== '1H')
|
|
23
|
+
return spectrum.ranges;
|
|
24
|
+
let totalIntegration = spectrum.ranges.reduce((total, range) => (range.integration ? total + range.integration : total), 0);
|
|
25
|
+
for (let range of spectrum.ranges) {
|
|
26
|
+
if (range.integration) {
|
|
27
|
+
range.integration *= 100 / totalIntegration;
|
|
28
|
+
if (range.signals) {
|
|
29
|
+
const totalSignalIntegration = range.signals.reduce((total, signal) => signal.integration ? total + signal.integration : total, 0);
|
|
30
|
+
for (let signal of range.signals) {
|
|
31
|
+
if (signal.integration) {
|
|
32
|
+
signal.integration *= range.integration / totalSignalIntegration;
|
|
33
|
+
}
|
|
34
|
+
else {
|
|
35
|
+
signal.integration = range.integration;
|
|
36
|
+
}
|
|
37
|
+
}
|
|
38
|
+
}
|
|
39
|
+
}
|
|
40
|
+
}
|
|
41
|
+
return spectrum.ranges;
|
|
42
|
+
}
|
|
16
43
|
//# sourceMappingURL=formatData.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"formatData.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/formatData.ts"],"names":[],"mappings":"
|
|
1
|
+
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|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"gyromagneticRatio.js","sourceRoot":"","sources":["../../src/constants/gyromagneticRatio.ts"],"names":[],"mappings":"AAAA,WAAW;AACX,mDAAmD;AA4BnD,MAAM,CAAC,MAAM,
|
|
1
|
+
{"version":3,"file":"gyromagneticRatio.js","sourceRoot":"","sources":["../../src/constants/gyromagneticRatio.ts"],"names":[],"mappings":"AAAA,WAAW;AACX,mDAAmD;AA4BnD,MAAM,CAAC,MAAM,iBAAiB,GAAsB;IAClD,IAAI,EAAE,cAAc;IACpB,IAAI,EAAE,QAAQ;IACd,IAAI,EAAE,UAAU;IAChB,KAAK,EAAE,CAAC,SAAS;IACjB,KAAK,EAAE,SAAS;IAChB,KAAK,EAAE,UAAU;IACjB,KAAK,EAAE,QAAQ;IACf,KAAK,EAAE,CAAC,QAAQ;IAChB,KAAK,EAAE,CAAC,QAAQ;IAChB,KAAK,EAAE,SAAS;IAChB,MAAM,EAAE,QAAQ;IAChB,MAAM,EAAE,QAAQ;IAChB,MAAM,EAAE,CAAC,OAAO;IAChB,KAAK,EAAE,SAAS;IAChB,MAAM,EAAE,OAAO;IACf,MAAM,EAAE,QAAQ;IAChB,MAAM,EAAE,QAAQ;IAChB,OAAO,EAAE,CAAC,QAAQ;CACnB,CAAC"}
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import {
|
|
1
|
+
import { gyromagneticRatio } from '../constants/gyromagneticRatio';
|
|
2
2
|
/**
|
|
3
3
|
* calculate the frequency of a nucleus with respect to a reference nucleus
|
|
4
4
|
*/
|
|
@@ -9,13 +9,13 @@ export function getFrequency(
|
|
|
9
9
|
nucleus, observedNucleusData) {
|
|
10
10
|
const { nucleus: obsNucleus, frequency } = observedNucleusData;
|
|
11
11
|
checkExistence(nucleus, obsNucleus);
|
|
12
|
-
return ((frequency *
|
|
13
|
-
|
|
12
|
+
return ((frequency * gyromagneticRatio[nucleus]) /
|
|
13
|
+
gyromagneticRatio[obsNucleus]);
|
|
14
14
|
}
|
|
15
15
|
function checkExistence(...nucleus) {
|
|
16
16
|
let nuclei = [];
|
|
17
17
|
for (const n of nucleus) {
|
|
18
|
-
if (!(n in
|
|
18
|
+
if (!(n in gyromagneticRatio)) {
|
|
19
19
|
nuclei.push(n);
|
|
20
20
|
}
|
|
21
21
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"getFrequency.js","sourceRoot":"","sources":["../../src/utilities/getFrequency.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,
|
|
1
|
+
{"version":3,"file":"getFrequency.js","sourceRoot":"","sources":["../../src/utilities/getFrequency.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,iBAAiB,EAAU,MAAM,gCAAgC,CAAC;AAgB3E;;GAEG;AACH,MAAM,UAAU,YAAY;AAC1B;;GAEG;AACH,OAAgB,EAChB,mBAAwC;IAExC,MAAM,EAAE,OAAO,EAAE,UAAU,EAAE,SAAS,EAAE,GAAG,mBAAmB,CAAC;IAE/D,cAAc,CAAC,OAAO,EAAE,UAAU,CAAC,CAAC;IAEpC,OAAO,CACL,CAAC,SAAS,GAAG,iBAAiB,CAAC,OAAiB,CAAC,CAAC;QAClD,iBAAiB,CAAC,UAAoB,CAAC,CACxC,CAAC;AACJ,CAAC;AAED,SAAS,cAAc,CAAC,GAAG,OAAkB;IAC3C,IAAI,MAAM,GAAa,EAAE,CAAC;IAC1B,KAAK,MAAM,CAAC,IAAI,OAAO,EAAE;QACvB,IAAI,CAAC,CAAC,CAAC,IAAI,iBAAiB,CAAC,EAAE;YAC7B,MAAM,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;SAChB;KACF;IACD,IAAI,MAAM,CAAC,MAAM,KAAK,CAAC,EAAE;QACvB,MAAM,IAAI,KAAK,CAAC,GAAG,MAAM,CAAC,IAAI,CAAC,KAAK,CAAC,mBAAmB,CAAC,CAAC;KAC3D;AACH,CAAC"}
|
package/package.json
CHANGED
|
@@ -19,23 +19,22 @@ import getWorkFlow from './utils/getAssignment/getWorkFlow';
|
|
|
19
19
|
export interface SpectraData1D {
|
|
20
20
|
id?: string;
|
|
21
21
|
ranges: NMRRange[];
|
|
22
|
-
info
|
|
22
|
+
info: any;
|
|
23
23
|
}
|
|
24
24
|
|
|
25
25
|
export interface SpectraData2D {
|
|
26
26
|
id?: string;
|
|
27
27
|
zones: NMRZone[];
|
|
28
|
-
|
|
28
|
+
/**
|
|
29
|
+
* object with information about the spectrum, it is mandatory at the moment
|
|
30
|
+
* to generate correlations.
|
|
31
|
+
*/
|
|
32
|
+
info: any;
|
|
29
33
|
}
|
|
30
34
|
|
|
31
35
|
export type SpectraData = SpectraData1D | SpectraData2D;
|
|
32
36
|
|
|
33
37
|
export interface GetAutoAssignmentInput {
|
|
34
|
-
/**
|
|
35
|
-
* It has the number of each atoms in the chemical structure. e.g. { C: 6, H: 6 }
|
|
36
|
-
*/
|
|
37
|
-
atoms?: { [key: string]: number };
|
|
38
|
-
|
|
39
38
|
spectra: SpectraData[];
|
|
40
39
|
/**
|
|
41
40
|
* Instance of Molecule
|
|
@@ -119,11 +118,11 @@ export async function getAssignments(
|
|
|
119
118
|
addDiastereotopicMissingChirality(molecule);
|
|
120
119
|
|
|
121
120
|
const spectra = checkIDs(input.spectra);
|
|
122
|
-
|
|
123
121
|
const { targets, correlations } = getTargetsAndCorrelations(
|
|
124
122
|
spectra,
|
|
125
123
|
correlationOptions,
|
|
126
124
|
);
|
|
125
|
+
|
|
127
126
|
const { assignmentOrder } = getWorkFlow(correlations, justAssign);
|
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|
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@@ -1,24 +1,26 @@
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-
import {
|
|
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|
+
import type { NMRRange, NMRSignal1D, NMRSignal2D, NMRZone } from '..';
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2
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import { MakeMandatory } from '../utilities/MakeMandatory';
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2
3
|
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3
|
-
import type {
|
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4
|
-
import type { NMRZone } from '../xyz/NMRZone';
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+
import type { SpectraData1D, SpectraData2D } from './getAssignments';
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5
5
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export
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* Contains the zones for each kind of experiment e.g. { H: [], C: [], apt: [], dept135: []};
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*/
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zones: { [key: string]: NMRZone[] };
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/**
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* Instance of Molecule
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*/
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molecule: Molecule;
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export type NMRSignal1DWithId = MakeMandatory<NMRSignal1D, 'id'>;
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7
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export type NMRSignal2DWithId = MakeMandatory<NMRSignal2D, 'id'>;
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export interface NMRZoneWithIds extends Omit<NMRZone, 'signals' | 'id'> {
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id: string;
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signals: Array<NMRSignal2DWithId>;
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}
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export interface NMRRangeWithIds extends Omit<NMRRange, 'id' | 'signals'> {
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id: string;
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signals: Array<NMRSignal1DWithId>;
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}
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export interface SpectraData1DWithIds extends Omit<SpectraData1D, 'ranges'> {
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ranges: NMRRangeWithIds[];
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}
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export interface SpectraData2DWithIds extends Omit<SpectraData2D, 'zones'> {
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zones: NMRZoneWithIds[];
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}
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export type SpectraDataWithIds = SpectraData1DWithIds | SpectraData2DWithIds;
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@@ -11,9 +11,9 @@ import {
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import { predictCarbon } from '../../../prediction/predictCarbon';
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import { predictProton } from '../../../prediction/predictProton';
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import { MakeMandatory } from '../../../utilities/MakeMandatory';
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|
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import { SpectraDataWithIds } from '../../nmrAssigment';
|
|
14
15
|
import { StoreAssignments } from '../buildAssignments';
|
|
15
16
|
|
|
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|
-
import { SpectraDataWithIds } from './checkIDs';
|
|
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import {
|
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18
18
|
createMapPossibleAssignment,
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19
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MapPossibleAssignments,
|
|
@@ -159,10 +159,13 @@ export async function buildAssignments(props: BuildAssignmentInput) {
|
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159
159
|
checkNMRSignal1D(joinedSignals);
|
|
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if (!predictions[atomType]) predictions[atomType] = {};
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|
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let totalHydrogens = 0;
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|
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164
|
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|
|
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165
|
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|
|
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166
|
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|
|
165
167
|
const allHydrogens = getAllHydrogens[atomType](molecule, index);
|
|
168
|
+
totalHydrogens += prediction.nbAtoms * allHydrogens;
|
|
166
169
|
predictions[atomType][diaID] = {
|
|
167
170
|
...prediction,
|
|
168
171
|
diaIDIndex: index,
|
|
@@ -171,6 +174,9 @@ export async function buildAssignments(props: BuildAssignmentInput) {
|
|
|
171
174
|
pathLength: pathLengthMatrix[index] as number[],
|
|
172
175
|
};
|
|
173
176
|
}
|
|
177
|
+
for (let diaID in predictions[atomType]) {
|
|
178
|
+
predictions[atomType][diaID].allHydrogens *= 100 / totalHydrogens;
|
|
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|
+
}
|
|
174
180
|
infoByAtomType[atomType] = {
|
|
175
181
|
nSources: joinedSignals.length,
|
|
176
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|
currentIndex: 0,
|
|
@@ -1,50 +1,28 @@
|
|
|
1
|
-
import type { NMRRange,
|
|
2
|
-
import {
|
|
1
|
+
import type { NMRRange, NMRZone } from '../../..';
|
|
2
|
+
import type { SpectraData } from '../../getAssignments';
|
|
3
3
|
import type {
|
|
4
|
-
|
|
5
|
-
|
|
6
|
-
|
|
7
|
-
} from '../../
|
|
4
|
+
SpectraDataWithIds,
|
|
5
|
+
NMRRangeWithIds,
|
|
6
|
+
NMRZoneWithIds,
|
|
7
|
+
} from '../../nmrAssigment';
|
|
8
8
|
import generateID from '../generateID';
|
|
9
9
|
|
|
10
10
|
import { isSpectraData1D } from './isSpectraData1D';
|
|
11
11
|
|
|
12
|
-
export type NMRSignal1DWithId = MakeMandatory<NMRSignal1D, 'id'>;
|
|
13
|
-
export type NMRSignal2DWithId = MakeMandatory<NMRSignal2D, 'id'>;
|
|
14
|
-
|
|
15
|
-
export interface NMRZoneWithIds extends Omit<NMRZone, 'signals' | 'id'> {
|
|
16
|
-
id: string;
|
|
17
|
-
signals: Array<NMRSignal2DWithId>;
|
|
18
|
-
}
|
|
19
|
-
|
|
20
|
-
export interface NMRRangeWithIds extends Omit<NMRRange, 'id' | 'signals'> {
|
|
21
|
-
id: string;
|
|
22
|
-
signals: Array<NMRSignal1DWithId>;
|
|
23
|
-
}
|
|
24
|
-
|
|
25
|
-
export interface SpectraData1DWithIds extends Omit<SpectraData1D, 'ranges'> {
|
|
26
|
-
ranges: NMRRangeWithIds[];
|
|
27
|
-
}
|
|
28
|
-
export interface SpectraData2DWithIds extends Omit<SpectraData2D, 'zones'> {
|
|
29
|
-
zones: NMRZoneWithIds[];
|
|
30
|
-
}
|
|
31
|
-
|
|
32
|
-
export type SpectraDataWithIds = SpectraData1DWithIds | SpectraData2DWithIds;
|
|
33
|
-
|
|
34
12
|
export function checkIDs(input: SpectraData[] = []): SpectraDataWithIds[] {
|
|
35
13
|
let inputClone = JSON.parse(JSON.stringify(input)) as SpectraData[];
|
|
36
14
|
let spectra: SpectraDataWithIds[] = [];
|
|
37
15
|
for (const spectraData of inputClone) {
|
|
16
|
+
if (!('info' in spectraData)) {
|
|
17
|
+
throw new Error(
|
|
18
|
+
'each spectrum should contain info properties with nucleus information',
|
|
19
|
+
);
|
|
20
|
+
}
|
|
21
|
+
|
|
38
22
|
const { info, id } = spectraData;
|
|
39
23
|
if (isSpectraData1D(spectraData)) {
|
|
40
|
-
let
|
|
41
|
-
|
|
42
|
-
const { integration } = element;
|
|
43
|
-
for (let signal of element.signals || []) {
|
|
44
|
-
if (!signal.integration) signal.integration = integration;
|
|
45
|
-
}
|
|
46
|
-
}
|
|
47
|
-
spectra.push({ id, info, ranges: data });
|
|
24
|
+
let ranges = addIDs(spectraData.ranges) as NMRRangeWithIds[];
|
|
25
|
+
spectra.push({ id, info, ranges });
|
|
48
26
|
} else {
|
|
49
27
|
let data = addIDs(spectraData.zones) as NMRZoneWithIds[];
|
|
50
28
|
spectra.push({ id, info, zones: data });
|
|
@@ -4,7 +4,8 @@ import {
|
|
|
4
4
|
SpectraData1DWithIds,
|
|
5
5
|
SpectraData2DWithIds,
|
|
6
6
|
SpectraDataWithIds,
|
|
7
|
-
} from '
|
|
7
|
+
} from '../../nmrAssigment';
|
|
8
|
+
|
|
8
9
|
import { isSpectraData1D } from './isSpectraData1D';
|
|
9
10
|
|
|
10
11
|
interface SpectraData1DFormatted extends Omit<SpectraData1DWithIds, 'ranges'> {
|
|
@@ -24,12 +25,48 @@ export function formatData(
|
|
|
24
25
|
let inputClone = JSON.parse(JSON.stringify(input)) as SpectraDataWithIds[];
|
|
25
26
|
let spectra: SpectraDataFormatted[] = [];
|
|
26
27
|
for (const spectraData of inputClone) {
|
|
27
|
-
const { info } = spectraData;
|
|
28
|
+
const { id, info } = spectraData;
|
|
28
29
|
if (isSpectraData1D(spectraData)) {
|
|
29
|
-
|
|
30
|
+
const ranges = rescaleIntegration({
|
|
31
|
+
id,
|
|
32
|
+
info,
|
|
33
|
+
ranges: spectraData.ranges,
|
|
34
|
+
});
|
|
35
|
+
spectra.push({ id, info, ranges: { values: ranges } });
|
|
30
36
|
} else {
|
|
31
|
-
spectra.push({ info, zones: { values: spectraData.zones } });
|
|
37
|
+
spectra.push({ id, info, zones: { values: spectraData.zones } });
|
|
32
38
|
}
|
|
33
39
|
}
|
|
34
40
|
return spectra;
|
|
35
41
|
}
|
|
42
|
+
|
|
43
|
+
function rescaleIntegration(spectrum: SpectraData1DWithIds): NMRRangeWithIds[] {
|
|
44
|
+
if (spectrum.info.nucleus !== '1H') return spectrum.ranges;
|
|
45
|
+
|
|
46
|
+
let totalIntegration = spectrum.ranges.reduce(
|
|
47
|
+
(total, range) => (range.integration ? total + range.integration : total),
|
|
48
|
+
0,
|
|
49
|
+
);
|
|
50
|
+
|
|
51
|
+
for (let range of spectrum.ranges) {
|
|
52
|
+
if (range.integration) {
|
|
53
|
+
range.integration *= 100 / totalIntegration;
|
|
54
|
+
if (range.signals) {
|
|
55
|
+
const totalSignalIntegration = range.signals.reduce(
|
|
56
|
+
(total, signal) =>
|
|
57
|
+
signal.integration ? total + signal.integration : total,
|
|
58
|
+
0,
|
|
59
|
+
);
|
|
60
|
+
for (let signal of range.signals) {
|
|
61
|
+
if (signal.integration) {
|
|
62
|
+
signal.integration *= range.integration / totalSignalIntegration;
|
|
63
|
+
} else {
|
|
64
|
+
signal.integration = range.integration;
|
|
65
|
+
}
|
|
66
|
+
}
|
|
67
|
+
}
|
|
68
|
+
}
|
|
69
|
+
}
|
|
70
|
+
|
|
71
|
+
return spectrum.ranges;
|
|
72
|
+
}
|
|
@@ -1,7 +1,8 @@
|
|
|
1
1
|
import { buildCorrelationData } from 'nmr-correlation';
|
|
2
2
|
import type { Correlation, Link } from 'nmr-correlation';
|
|
3
3
|
|
|
4
|
-
import { SpectraDataWithIds } from '
|
|
4
|
+
import { SpectraDataWithIds } from '../../nmrAssigment';
|
|
5
|
+
|
|
5
6
|
import { formatData } from './formatData';
|
|
6
7
|
import { getIntegrationOfAttachedProtons } from './getIntegrationOfAttachedProtons';
|
|
7
8
|
|
|
@@ -114,9 +114,9 @@ export function partialScore(partial: Partial, props: PartialScoreOptions) {
|
|
|
114
114
|
}
|
|
115
115
|
}
|
|
116
116
|
}
|
|
117
|
+
|
|
117
118
|
for (const group of targetByIntegral) {
|
|
118
119
|
const { integration, atomType } = group;
|
|
119
|
-
|
|
120
120
|
if (integration === undefined || isNaN(integration)) continue;
|
|
121
121
|
|
|
122
122
|
let total = 0;
|
|
@@ -128,7 +128,7 @@ export function partialScore(partial: Partial, props: PartialScoreOptions) {
|
|
|
128
128
|
if (atomType === atomOfPrediction) total += prediction.allHydrogens;
|
|
129
129
|
}
|
|
130
130
|
}
|
|
131
|
-
if (total - integration >=
|
|
131
|
+
if (total - integration >= 5) {
|
|
132
132
|
return 0;
|
|
133
133
|
}
|
|
134
134
|
}
|
package/src/index.ts
CHANGED
|
@@ -38,13 +38,21 @@ export * from './databases/carbonImpurities';
|
|
|
38
38
|
export * from './databases/protonImpurities';
|
|
39
39
|
|
|
40
40
|
export type { NMRSignal1D } from './signals/NMRSignal1D';
|
|
41
|
-
export type { NMRSignal2D } from './xyz/NMRSignal2D';
|
|
41
|
+
export type { NMRSignal2D, Signal2DAxisData } from './xyz/NMRSignal2D';
|
|
42
42
|
export type { NMRRange } from './xy/NMRRange';
|
|
43
43
|
export type { NMRZone } from './xyz/NMRZone';
|
|
44
44
|
export type { NMRPeak1D } from './peaks/NMRPeak1D';
|
|
45
45
|
export type { Prediction1D } from './prediction/prediction1D';
|
|
46
46
|
export type { Jcoupling } from './signals/jcoupling';
|
|
47
|
+
export type { DatabaseNMREntry } from './databases/DatabaseNMREntry';
|
|
47
48
|
export type {
|
|
48
49
|
DataBaseLevelStructure,
|
|
49
50
|
DataBaseStructure,
|
|
50
51
|
} from './prediction/dataStructure';
|
|
52
|
+
export type {
|
|
53
|
+
NMRSignal1DWithId,
|
|
54
|
+
NMRSignal2DWithId,
|
|
55
|
+
SpectraData1DWithIds,
|
|
56
|
+
SpectraData2DWithIds,
|
|
57
|
+
SpectraDataWithIds,
|
|
58
|
+
} from './assignment/nmrAssigment';
|
|
@@ -1,4 +1,4 @@
|
|
|
1
|
-
import {
|
|
1
|
+
import { gyromagneticRatio, Nuclei } from '../constants/gyromagneticRatio';
|
|
2
2
|
|
|
3
3
|
export interface ObjervedNucleusData {
|
|
4
4
|
/**
|
|
@@ -29,15 +29,15 @@ export function getFrequency(
|
|
|
29
29
|
checkExistence(nucleus, obsNucleus);
|
|
30
30
|
|
|
31
31
|
return (
|
|
32
|
-
(frequency *
|
|
33
|
-
|
|
32
|
+
(frequency * gyromagneticRatio[nucleus as Nuclei]) /
|
|
33
|
+
gyromagneticRatio[obsNucleus as Nuclei]
|
|
34
34
|
);
|
|
35
35
|
}
|
|
36
36
|
|
|
37
37
|
function checkExistence(...nucleus: Nucleus[]) {
|
|
38
38
|
let nuclei: string[] = [];
|
|
39
39
|
for (const n of nucleus) {
|
|
40
|
-
if (!(n in
|
|
40
|
+
if (!(n in gyromagneticRatio)) {
|
|
41
41
|
nuclei.push(n);
|
|
42
42
|
}
|
|
43
43
|
}
|