nmr-processing 7.4.1 → 7.4.2

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Files changed (20) hide show
  1. package/lib/assignment/getAssignments.d.ts +1 -1
  2. package/lib/assignment/nmrAssigment.d.ts +19 -27
  3. package/lib/assignment/utils/getAssignment/buildAssignments.d.ts +1 -1
  4. package/lib/assignment/utils/getAssignment/checkIDs.d.ts +3 -20
  5. package/lib/assignment/utils/getAssignment/checkIDs.js.map +1 -1
  6. package/lib/assignment/utils/getAssignment/formatData.d.ts +1 -1
  7. package/lib/assignment/utils/getAssignment/formatData.js.map +1 -1
  8. package/lib/assignment/utils/getAssignment/getTargetsAndCorrelations.d.ts +1 -1
  9. package/lib/assignment/utils/getAssignment/getTargetsAndCorrelations.js.map +1 -1
  10. package/lib/index.d.ts +3 -1
  11. package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map +1 -1
  12. package/lib-esm/assignment/utils/getAssignment/formatData.js.map +1 -1
  13. package/lib-esm/assignment/utils/getAssignment/getTargetsAndCorrelations.js.map +1 -1
  14. package/package.json +1 -1
  15. package/src/assignment/nmrAssigment.ts +23 -21
  16. package/src/assignment/utils/getAssignment/buildAssignments.ts +1 -1
  17. package/src/assignment/utils/getAssignment/checkIDs.ts +6 -28
  18. package/src/assignment/utils/getAssignment/formatData.ts +2 -1
  19. package/src/assignment/utils/getAssignment/getTargetsAndCorrelations.ts +2 -1
  20. package/src/index.ts +9 -1
package/lib/assignment/getAssignments.d.ts CHANGED
@@ -77,5 +77,5 @@ 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("./utils/getAssignment/checkIDs").SpectraDataWithIds[];
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+ assignment: import("./nmrAssigment").SpectraDataWithIds[];
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  }[]>;
package/lib/assignment/nmrAssigment.d.ts CHANGED
@@ -1,28 +1,20 @@
1
- import { Molecule } from 'openchemlib';
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- import type { NMRRange } from '../xy/NMRRange';
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- import type { NMRZone } from '../xyz/NMRZone';
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- export interface NMRAssignmentType {
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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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- /**
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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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9
  }
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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;
package/lib/assignment/utils/getAssignment/buildAssignments.d.ts CHANGED
@@ -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 './checkIDs';
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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>;
package/lib/assignment/utils/getAssignment/checkIDs.d.ts CHANGED
@@ -1,23 +1,6 @@
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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 { SpectraData, 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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+ import type { NMRRange, NMRZone } from '../../..';
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+ import type { SpectraData } from '../../getAssignments';
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+ import type { SpectraDataWithIds, NMRRangeWithIds, NMRZoneWithIds } from '../../nmrAssigment';
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  export declare function checkIDs(input?: SpectraData[]): SpectraDataWithIds[];
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  export declare function hasIDs(data: NMRRange[] | NMRZone[]): asserts data is NMRRangeWithIds[] | NMRZoneWithIds[];
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  export declare function addIDs(data: NMRRange[] | NMRZone[]): NMRRangeWithIds[] | NMRZoneWithIds[];
package/lib/assignment/utils/getAssignment/checkIDs.js.map CHANGED
@@ -1 +1 @@
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package/lib/assignment/utils/getAssignment/formatData.d.ts CHANGED
@@ -1,4 +1,4 @@
1
- import { NMRRangeWithIds, NMRZoneWithIds, SpectraData1DWithIds, SpectraData2DWithIds, SpectraDataWithIds } from './checkIDs';
1
+ import { NMRRangeWithIds, NMRZoneWithIds, SpectraData1DWithIds, SpectraData2DWithIds, SpectraDataWithIds } from '../../nmrAssigment';
2
2
  interface SpectraData1DFormatted extends Omit<SpectraData1DWithIds, 'ranges'> {
3
3
  ranges: {
4
4
  values: NMRRangeWithIds[];
package/lib/assignment/utils/getAssignment/formatData.js.map CHANGED
@@ -1 +1 @@
1
- {"version":3,"file":"formatData.js","sourceRoot":"","sources":["../../../../src/assignment/utils/getAssignment/formatData.ts"],"names":[],"mappings":";;;AAOA,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,IAAI,EAAE,GAAG,WAAW,CAAC;QAC7B,IAAI,IAAA,iCAAe,EAAC,WAAW,CAAC,EAAE;YAChC,OAAO,CAAC,IAAI,CAAC,EAAE,IAAI,EAAE,MAAM,EAAE,EAAE,MAAM,EAAE,WAAW,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC;SAChE;aAAM;YACL,OAAO,CAAC,IAAI,CAAC,EAAE,IAAI,EAAE,KAAK,EAAE,EAAE,MAAM,EAAE,WAAW,CAAC,KAAK,EAAE,EAAE,CAAC,CAAC;SAC9D;KACF;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAdD,gCAcC"}
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package/lib/assignment/utils/getAssignment/getTargetsAndCorrelations.d.ts CHANGED
@@ -1,5 +1,5 @@
1
1
  import type { Correlation, Link } from 'nmr-correlation';
2
- import { SpectraDataWithIds } from './checkIDs';
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>;
package/lib/assignment/utils/getAssignment/getTargetsAndCorrelations.js.map CHANGED
@@ -1 +1 @@
1
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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';
package/lib-esm/assignment/utils/getAssignment/checkIDs.js.map CHANGED
@@ -1 +1 @@
1
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package/lib-esm/assignment/utils/getAssignment/formatData.js.map CHANGED
@@ -1 +1 @@
1
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1
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package/lib-esm/assignment/utils/getAssignment/getTargetsAndCorrelations.js.map CHANGED
@@ -1 +1 @@
1
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1
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package/package.json CHANGED
@@ -1,6 +1,6 @@
1
1
  {
2
2
  "name": "nmr-processing",
3
- "version": "7.4.1",
3
+ "version": "7.4.2",
4
4
  "description": "Pure functions allowing to process NMR spectra.",
5
5
  "main": "./lib/index.js",
6
6
  "module": "./lib-esm/index.js",
package/src/assignment/nmrAssigment.ts CHANGED
@@ -1,24 +1,26 @@
1
- import { Molecule } from 'openchemlib';
1
+ import type { NMRRange, NMRSignal1D, NMRSignal2D, NMRZone } from '..';
2
+ import { MakeMandatory } from '../utilities/MakeMandatory';
2
3
 
3
- import type { NMRRange } from '../xy/NMRRange';
4
- import type { NMRZone } from '../xyz/NMRZone';
4
+ import type { SpectraData1D, SpectraData2D } from './getAssignments';
5
5
 
6
- export interface NMRAssignmentType {
7
- /**
8
- * It has the number of each atoms in the chemical structure. e.g. { C: 6, H: 6 }
9
- */
10
- atoms: { [key: string]: number };
11
- /**
12
- * Contains the ranges for each nucleus or kind of experiment e.g. { H: [], C: [], apt: [], dept135: []}
13
- * the ranges represented with atom label only contain the range from a single pulse experiment or equivalent.
14
- */
15
- ranges: { [key: string]: NMRRange[] };
16
- /**
17
- * Contains the zones for each kind of experiment e.g. { H: [], C: [], apt: [], dept135: []};
18
- */
19
- zones: { [key: string]: NMRZone[] };
20
- /**
21
- * Instance of Molecule
22
- */
23
- molecule: Molecule;
6
+ export type NMRSignal1DWithId = MakeMandatory<NMRSignal1D, 'id'>;
7
+ export type NMRSignal2DWithId = MakeMandatory<NMRSignal2D, 'id'>;
8
+
9
+ export interface NMRZoneWithIds extends Omit<NMRZone, 'signals' | 'id'> {
10
+ id: string;
11
+ signals: Array<NMRSignal2DWithId>;
12
+ }
13
+
14
+ export interface NMRRangeWithIds extends Omit<NMRRange, 'id' | 'signals'> {
15
+ id: string;
16
+ signals: Array<NMRSignal1DWithId>;
24
17
  }
18
+
19
+ export interface SpectraData1DWithIds extends Omit<SpectraData1D, 'ranges'> {
20
+ ranges: NMRRangeWithIds[];
21
+ }
22
+ export interface SpectraData2DWithIds extends Omit<SpectraData2D, 'zones'> {
23
+ zones: NMRZoneWithIds[];
24
+ }
25
+
26
+ export type SpectraDataWithIds = SpectraData1DWithIds | SpectraData2DWithIds;
package/src/assignment/utils/getAssignment/buildAssignments.ts CHANGED
@@ -11,9 +11,9 @@ import {
11
11
  import { predictCarbon } from '../../../prediction/predictCarbon';
12
12
  import { predictProton } from '../../../prediction/predictProton';
13
13
  import { MakeMandatory } from '../../../utilities/MakeMandatory';
14
+ import { SpectraDataWithIds } from '../../nmrAssigment';
14
15
  import { StoreAssignments } from '../buildAssignments';
15
16
 
16
- import { SpectraDataWithIds } from './checkIDs';
17
17
  import {
18
18
  createMapPossibleAssignment,
19
19
  MapPossibleAssignments,
package/src/assignment/utils/getAssignment/checkIDs.ts CHANGED
@@ -1,36 +1,14 @@
1
- import type { NMRRange, NMRSignal1D, NMRSignal2D, NMRZone } from '../../..';
2
- import { MakeMandatory } from '../../../utilities/MakeMandatory';
1
+ import type { NMRRange, NMRZone } from '../../..';
2
+ import type { SpectraData } from '../../getAssignments';
3
3
  import type {
4
- SpectraData,
5
- SpectraData1D,
6
- SpectraData2D,
7
- } from '../../getAssignments';
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[] = [];
package/src/assignment/utils/getAssignment/formatData.ts CHANGED
@@ -4,7 +4,8 @@ import {
4
4
  SpectraData1DWithIds,
5
5
  SpectraData2DWithIds,
6
6
  SpectraDataWithIds,
7
- } from './checkIDs';
7
+ } from '../../nmrAssigment';
8
+
8
9
  import { isSpectraData1D } from './isSpectraData1D';
9
10
 
10
11
  interface SpectraData1DFormatted extends Omit<SpectraData1DWithIds, 'ranges'> {
package/src/assignment/utils/getAssignment/getTargetsAndCorrelations.ts CHANGED
@@ -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 './checkIDs';
4
+ import { SpectraDataWithIds } from '../../nmrAssigment';
5
+
5
6
  import { formatData } from './formatData';
6
7
  import { getIntegrationOfAttachedProtons } from './getIntegrationOfAttachedProtons';
7
8
 
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';