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nmr-correlation
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This package provides methods to build correlation data from NMR spectra. The NMR dataset has to be already processed and given in a certain format (see below).
Mainly, this is done by a grouping of signals with same nuclei between 1D and 2D or 2D and 2D NMR spectra. Each group is then represented by one correlation.
If a molecular formula is given, then missing correlations will be added as placeholder to complete the list.
Another feature is to determine the number of attached protons by using information from DEPT 90/135 or multiplicity-edited HSQC.
type Spectra = Array<Spectrum1D | Spectrum2D>;
src/types
true
in edited
property:
An array of correlations with following content:
$ npm i nmr-correlation
import { fromJCAMP } from 'nmr-parser';
import { buildCorrelationData } from 'nmr-correlation';
// parse spectra (symbolic example)
const data1H = fromJCAMP('1h.dx');
const data13C = fromJCAMP('13C.dx');
const dataHSQC = fromJCAMP('hsqc.dx');
const dataHMBC = fromJCAMP('hmbc.dx');
const dataCOSY = fromJCAMP('cosy.dx');
const dataDEPT90 = fromJCAMP('dept90.dx');
const dataDEPT135 = fromJCAMP('dept135.dx');
// process data (ranges/zones picking)
// ...
// put all the information together into specified format
// ...
// combine spectra into one array
const spectra = [
data1H,
data13C,
dataHSQC,
dataHMBC,
dataCOSY,
dataDEPT90,
dataDEPT135,
];
// create options
const options = {
tolerance: {
C: 0.25,
H: 0.02,
},
mf: 'C11H14N2O', // molecular formula
};
// build correlation data
const correlationData = buildCorrelationData(spectra, options);
FAQs
Build and manipulation of correlations from 1D and 2D NMR data
The npm package nmr-correlation receives a total of 404 weekly downloads. As such, nmr-correlation popularity was classified as not popular.
We found that nmr-correlation demonstrated a not healthy version release cadence and project activity because the last version was released a year ago. It has 4 open source maintainers collaborating on the project.
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