convert-to-jcamp

convert-to-jcamp

Convert strings into JCAMP.

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Maintained by Zakodium

NPM version build status Test coverage npm download DOI

Installation

$ npm install convert-to-jcamp

Usage

From Variables

const { fromVariables } = require('convert-to-jcamp');
const variables = {
x: {
data: [1, 2, 3, 4],
label: 'x value',
units: 'x unit',
isDependent: false,
},
y: { data: [2, 3, 4, 5], label: 'y value', units: 'y unit' },
};

const jcamp = fromVariables(variables, {
forceNtuples: true,
meta: {
meta1: 'value1',
meta2: 'value2',
},
info: {
title: 'Hello world',
dataType: 'TEST',
},
});

There are two functions for NMR. from1DNMRVariables and from2DNMRVariables generates a nmr jcamp file from variables.

const { from2DNMRVariables } = require('convert-to-jcamp');

const variables = {
y: {
data: [1, 2],
symbol: 'F1',
label: 'y',
units: 'Hz a',
isDependent: false,
},
x: {
data: [0, 1, 2, 3, 4],
symbol: 'F2',
label: 'x',
units: 'Hz',
isDependent: false,
},
z: {
data: [
[2, 3, 4, 5, 7],
[1, 2, 3, 4, 5],
],
symbol: 'Y',
label: 'z',
units: 'arbitrary',
isDependent: true,
},
};
const jcamp = from2DNMRVariables(variables, {
xyEncoding: 'DIFDUP',
meta: { SFO2: 100, SFO1: 400, NUC1: '1H', NUC2: '13C' },
info: {
dataType: 'nD NMR SPECTRUM',
'.OBSERVE NUCLEUS': '1H',
'.OBSERVER FREQUENCY': 400,
},
});
const { from1DNMRVariables } = require('convert-to-jcamp');

const variables = {
x: {
data: xMultiply(data.x, observeFrequency),
label: 'Frequencies',
units: 'Hz',
symbol: 'X',
isDependent: false,
},
r: {
data: data.re,
label: 'real data',
units: 'arbitratry units',
symbol: 'R',
isDependent: true,
},
i: {
data: data.im,
label: 'imaginary data',
units: 'arbitratry units',
symbol: 'I',
isDependent: true,
},
};

const jcamp = from1DNMRVariables(variables, {
xyEncoding: 'DIFDUP',
info: {
title: 'jcamp 1D',
owner: 'cheminfo',
dataType: 'NMR Spectrum',
'.OBSERVE FREQUENCY': 600,
'.OBSERVE NUCLEUS': '1H',
},
meta: { SFO1: 400, NUC1: '1H' },
});

An example for 1D NMR bruker-to-jcamp conversion is in the demo folder

API Documentation

License

MIT