convert-to-jcamp

Convert strings into JCAMP.

Maintained by Zakodium

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 generate 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',
  nmrInfo: {
    title: '2D NMR',
    owner: 'cheminfo',
    dataType: 'nD NMR SPECTRUM',
    origin: 'lab',
  },
  meta: {
    NUC1: '1H',
    NUC2: '13C',
    SFO1: 400, // Spectrometer frequency for F2 (MHz)
    SFO2: 100, // Spectrometer frequency for F1 (MHz)
  }, // Optional: additional metadata
  info: { '.OBSERVE NUCLEUS': '1H', '.OBSERVER FREQUENCY': 400 }, // Optional: additional JCAMP info fields
});

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',
  nmrInfo: {
    title: 'jcamp 1D',
    owner: 'cheminfo',
    dataType: 'NMR Spectrum',
    origin: 'lab',
    isFid: false, // true for FID, false for spectrum
    baseFrequency: 600, // MHz
    originFrequency: 600, // MHz
    nucleus: '1H',
    // Optional fields:
    // digitalFilter, decim, dspfvs, frequencyOffset, baseFrequency, spectralWidth, solvent, scaleFactor
  },
  meta: { SFO1: 400, NUC1: '1H' }, // Optional: additional metadata would be with ##$ prefix
  // info: { ... }, // Optional: additional JCAMP info fields would be with ## prefix
});

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

npm install;
npx ts-node demo/bruker-to-jcamp.ts

API Documentation

License

MIT