spectrum-generator

spectrum-generator

Generates a spectrum from discrete peaks. The shape of the peaks can be customised.

In order to increase the speed a shape is first generated and then the peaks in the final spectrum are resulting from sampling the shape. A shape will therefore be generated with much more points (typically fwhm:1000).

Installation

$ npm i spectrum-generator

Usage

The spectrum generator takes an array of discrete peaks (value and intensity) and generates peaks with a gaussian distribution.

generateSpectrum

import { generateSpectrum } from 'spectrum-generator';

const peaks = [
  [4, 10],
  [20, 30],
  [236, 1],
  [569, 76],
];
const spectrum = generateSpectrum(peaks, { pointsPerUnit: 1 });

Example to generate a high resolution spectrum using lorentzian peaks shape

import { generateSpectrum } from 'spectrum-generator';

const peaks = [
  [1, 10],
  [2, 30],
  [3, 1],
  [4, 76],
];
const spectrum = generateSpectrum(peaks, { 
  pointsPerUnit: 1000,
  from: 0,
  to: 10,
  shape: {
    kind: 'lorentzian',
    options: {
      fwhm: 1000,
      length: 10001,
    }
  }
});

class SpectrumGenerator

import { SpectrumGenerator } from 'spectrum-generator';

const generator = new SpectrumGenerator();
generator.addPeak([5, 20]);
generator.addPeak([30, 56]);
generator.addPeaks([
  [40, 12],
  [10, 1],
]);
const spectrum = generator.getSpectrum();

generator.reset();
generator.addPeak([10, 50]);
const otherSpectrum = generator.getSpectrum();

API Documentation

License

MIT

Changelog

3.2.2 (2020-03-13)

Bug Fixes

• remove cheminfo-tools from dependencies (5c17e1c)