convert-to-jcamp
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5.4.10 • Public • Published

convert-to-jcamp

Convert strings into JCAMP.

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

License

MIT

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Version

5.4.10

License

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Collaborators

  • targos
  • lpatiny
  • cheminfo-bot
  • stropitek
  • maasencioh