jcampconverter

JCAMP converter

Parse and convert JCAMP data

Installation

Node JS

npm install jcampconverter

Bower

bower install jcampconverter

Methods

convert(jcamp, [options], [useWorker])

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
• useWorker - Browser only: convert in a web worker (default: false). If this option is set to true, it will return a Promise.

Options

• keepRecordsRegExp - regexp to select which records should be placed in the info field. By default: :/^$/} (nothing is kept)
• xy - instead of creating a 1D array containing [x1,y1,x2,y2, ...] create an object: {x:[], y:[]}
• 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).
• dynamicTyping - When parsing field convert to number if a number

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

AMD

require(["jcampconverter"], function(JcampConverter) {
  // Use the worker
  JcampConverter.convert(jcamp, true).then(function(result) {
    // Do something with result
  });
});

Testing and build

npm install
npm test
npm run build

Benchmark

npm run benchmark

License

MIT