jcampconverter

JCAMP converter

Parse and convert JCAMP data

Installation

Node JS

npm install jcampconverter

Bower

bower install jcampconverter

Methods

convert(jcamp, [options])

Converts the jcamp using options.
Returns an object with information about the converted file and uncompressed spectra data.

Arguments

• jcamp - String containing the JCAMP data
• options - Object with options to pass to the converter

Options

• keepRecordsRegExp - regexp to select which records should be placed in the info field. By default: :/^$/} (nothing is kept)
• withoutXY - do not parse XYDATA or PEAKTABLE fields. Useful to only extract metadata fields (combine this option with keepRecordsRegExp)
• chromatogram - use the new GC/MS data format output (default: false)
• canonicDataLabels - canonize data labels (uppercase) (default: true).
• canonicMetadataLabels - canonize data labels (uppercase) (default: false).
• dynamicTyping - When parsing field convert to number if a number (default: true)

2D NMR options:

• noContour - if true, the contour levels will not be generated. Instead the raw data will be available in result.minMax.z (default: false)
• nbContourLevels - number of contour levels to use in each positive and negative sides (default: 7)
• noiseMultiplier - default: 5
• keepSpectra - Generate array for 2D NMR spectra (default: false)

Use as a module

Node.JS

var converter = require("jcampconverter");
var jcamp = require("fs")
  .readFileSync("path/to/jcamp.dx")
  .toString();

var result = converter.convert(jcamp);

// if there is only one spectrum it will be in
console.log(result.flatten[0]);

// the converter will also keep the full jcamp tree

Testing and build

npm install
npm test
npm run build

Benchmark

npm run benchmark

License

MIT