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spectrum-generator

generate a spectrum from discrete peaks

https://github.com/cheminfo/spectrum-generator

Science Score: 67.0%

This score indicates how likely this project is to be science-related based on various indicators:

  • ✓
    CITATION.cff file
    Found CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ✓
    DOI references
    Found 3 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: zenodo.org
  • ○
    Academic email domains
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    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (7.1%) to scientific vocabulary

Keywords

hacktoberfest
Last synced: 6 months ago · JSON representation ·

Repository

generate a spectrum from discrete peaks

Basic Info
Statistics
  • Stars: 2
  • Watchers: 5
  • Forks: 4
  • Open Issues: 2
  • Releases: 46
Topics
hacktoberfest
Created over 8 years ago · Last pushed 6 months ago
Metadata Files
Readme Changelog License Citation

README.md

spectrum-generator

NPM version build status npm download DOI

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

The shape is generated using ml-peak-shape-generator and you may use all the corresponding options of getShape.

Installation

$ npm i spectrum-generator

Usage

generateSpectrum

```js import { generateSpectrum } from 'spectrum-generator';

const peaks = [ [4, 10], [20, 30], [236, 1], [569, 76], ]; const spectrum = generateSpectrum(peaks, { generator: { from: 0, to: 1000, nbPoints: 10001, }, shape: { kind: 'gaussian', // default value is gaussian }, }); ```

Example to generate a high resolution spectrum using lorentzian peaks shape

```js import { generateSpectrum } from 'spectrum-generator';

const peaks = [ [1, 10], [2, 30], [3, 1], [4, 76], ];

/* Peaks can also be introduced as: - const peaks = [{x:1,y:10},{x:2,y:30},{x:3,y:1},{x:4,y:76}] - const peaks = {x:[1,2,3,4], y:[10,30,1,76]} - const peaks = [ [1,10,5], [2,30,10] ] // third argument is the peak fwhm */

const spectrum = generateSpectrum(peaks, { generator: { from: 0, to: 10, nbPoints: 1001, }, shape: { kind: 'lorentzian', }, }); ```

genrateSpectrum with baseline

js const spectrum = generateSpectrum([{ x: 5, y: 100 }], { generator: { from: 0, to: 10, nbPoints: 51, peakWidthFct: () => 2, }, baseline: (x) => x / 10, });

genereateSpectrum with noise

Generate with some noise

js const spectrum = generateSpectrum([{ x: 5, y: 100 }], { generator: { from: 0, to: 10, nbPoints: 51, peakWidthFct: () => 2, }, noise: { percent: 10, distribution: 'uniform', }, });

class SpectrumGenerator

```js import { SpectrumGenerator } from 'spectrum-generator';

const generator = new SpectrumGenerator(); generator.addPeak([5, 20]); generator.addPeak({ x: 5, y: 20 }); // we may either add an array of 2 elements or an object with x,y values generator.addPeak([30, 56]); generator.addPeaks([ {x: 40, y: 12}, // it can also be an array of 2 elements {x: 10, y:1}, ]); const spectrum = generator.getSpectrum();

generator.reset();

generator.addPeak({x: 10, y: 50}], { // customize peaks shape width: 0.1, // width of peak is FWHM factor: 10, // 10 times fwhm. Lorentzian are rather flat shape: { kind: 'lorentzian', } });

generator.addPeak({x: 10, y: 50, width: 2}) // specifiy the peak width. This is the peak width half height (FWHM)

generator.addPeak({x: 10, y: 50}], { // customize peaks shape width: 0.1, shape: { kind: 'gaussian', } }); const otherSpectrum = generator.getSpectrum(); ```

API Documentation

License

MIT

```

```

Owner

  • Name: Cheminfo
  • Login: cheminfo
  • Kind: organization

Citation (CITATION.cff) 

cff-version: 1.2.0
message: 'If you use this software, please cite it as below.'
title: 'Javascript library allowing to generate spectra using gaussian or lorentzian shapes'
abstract: 'Based on peaks position, height, width and shape this library will create a spectrum containing a define number of points'
repository-artifact: http://cheminfo.github.io/spectra-generator/
repository-code: https://github.com/cheminfo/spectra-generator
authors:
  - family-names: 'Patiny'
    given-names: 'Luc'
    orcid: 'https://orcid.org/0000-0002-4943-2643'
  - family-names: 'Bolaños'
    given-names: 'Alejandro'
    affiliation: 'Universidad del Valle, Cali, Colombia'
    orcid: 'https://orcid.org/0000-0001-5933-5524'
  - family-names: 'Zasso'
    given-names: 'Michaël'
    affiliation: 'Zakodium Sàrl, Switzerland'
    orcid: 'https://orcid.org/0000-0001-5295-2159'
  - family-names: 'Patiny'
    given-names: 'Océane'
    orcid: 'https://orcid.org/0000-0002-8203-126X'
license: MIT
keywords:
  - Spectrum generation
  - Nuclear magnetic resonance-
  - Gaussian
  - Lorentzian
doi: 10.5281/zenodo.5172776

GitHub Events

Total
  • Create event: 5
  • Issues event: 2
  • Release event: 3
  • Delete event: 4
  • Issue comment event: 9
  • Push event: 16
  • Pull request event: 5
  • Fork event: 1
Last Year
  • Create event: 5
  • Issues event: 2
  • Release event: 3
  • Delete event: 4
  • Issue comment event: 9
  • Push event: 16
  • Pull request event: 5
  • Fork event: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 12
  • Total pull requests: 79
  • Average time to close issues: 3 months
  • Average time to close pull requests: 13 days
  • Total issue authors: 4
  • Total pull request authors: 6
  • Average comments per issue: 1.08
  • Average comments per pull request: 1.09
  • Merged pull requests: 73
  • Bot issues: 0
  • Bot pull requests: 2
Past Year
  • Issues: 0
  • Pull requests: 6
  • Average time to close issues: N/A
  • Average time to close pull requests: 26 days
  • Issue authors: 0
  • Pull request authors: 2
  • Average comments per issue: 0
  • Average comments per pull request: 1.0
  • Merged pull requests: 5
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • jobo322 (5)
  • lpatiny (5)
  • wadjih-bencheikh18 (1)
  • targos (1)
Pull Request Authors
  • cheminfo-bot (46)
  • jobo322 (26)
  • lpatiny (6)
  • targos (2)
  • dependabot[bot] (2)
  • RicardoSilvestr (1)
Top Labels
Issue Labels
bug (1)
Pull Request Labels
autorelease: tagged (41) autorelease: pending (5) dependencies (2)

Packages

  • Total packages: 1
  • Total downloads:
    • npm 2,934 last-month
  • Total dependent packages: 9
  • Total dependent repositories: 23
  • Total versions: 58
  • Total maintainers: 4
npmjs.org: spectrum-generator

generate a spectrum from discrete peaks

  • Versions: 58
  • Dependent Packages: 9
  • Dependent Repositories: 23
  • Downloads: 2,934 Last month
Rankings
Dependent packages count: 2.3%
Dependent repos count: 2.6%
Downloads: 2.9%
Average: 6.8%
Forks count: 9.1%
Stargazers count: 17.1%
Maintainers (4)
cheminfo-bot targos lpatiny stropitek
Last synced: 6 months ago

Dependencies

package.json npm
  • @types/d3-random ^3.0.1 development
  • @types/jest ^27.4.1 development
  • cheminfo-build ^1.1.11 development
  • cheminfo-types ^1.1.0 development
  • eslint ^8.14.0 development
  • eslint-config-cheminfo-typescript ^10.4.0 development
  • jest ^27.5.1 development
  • jest-matcher-deep-close-to ^3.0.2 development
  • ml-savitzky-golay-generalized ^4.0.1 development
  • prettier ^2.6.2 development
  • rimraf ^3.0.2 development
  • ts-jest ^27.1.4 development
  • typescript ^4.6.4 development
  • ml-peak-shape-generator ^4.1.1
  • ml-spectra-processing ^11.5.0
.github/workflows/lactame.yml actions
  • actions/checkout v2 composite
  • actions/setup-node v2 composite
  • zakodium/lactame-action v1 composite
.github/workflows/typedoc.yml actions
  • JamesIves/github-pages-deploy-action releases/v4 composite
  • actions/checkout v2 composite
  • actions/setup-node v2 composite
  • zakodium/typedoc-action v2 composite
.github/workflows/nodejs-ts.yml actions
.github/workflows/release.yml actions