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Open Source Science

https://github.com/cheminfo/chromatography

Tools for storing, search and analyze GC/MS spectra

https://github.com/cheminfo/chromatography

Science Score: 36.0%

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

  • ○
    CITATION.cff file
  • ✓
    codemeta.json file
    Found codemeta.json file
  • ✓
    .zenodo.json file
    Found .zenodo.json file
  • ○
    DOI references
  • ○
    Academic publication links
  • ✓
    Committers with academic emails
    1 of 6 committers (16.7%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (7.9%) to scientific vocabulary

Keywords

chromatography gcms jcamp kovats kovats-scale netcdf

Keywords from Contributors

nmr nmr-spectroscopy bruker jcamp-dx jeol nmr-parser data-format unidata chemistry
Last synced: 5 months ago · JSON representation

Repository

Tools for storing, search and analyze GC/MS spectra

Basic Info
Statistics
  • Stars: 10
  • Watchers: 11
  • Forks: 7
  • Open Issues: 7
  • Releases: 53
Topics
chromatography gcms jcamp kovats kovats-scale netcdf
Created almost 10 years ago · Last pushed about 1 year ago
Metadata Files
Readme Changelog License

README.md

chromatography

NPM version build status npm download

Tools for storing, searching and analyzing GC/MS data.

Installation

$ npm i chromatography

Usage

```js import * as GCMS from 'chromatography';

let gcms = GCMS.fromJcamp(jcampReferenceMixture);

let kovatsConversionTable = GCMS.appendKovats(gcms); // [{time, value}] let conversionFunction = GCMS.getKovatsConversionFunction( kovatsConversionTable, {}, );

let diesel = GCMS.fromJcamp(jcampOfDiesel); let times = GCMS.rescaleTime(diesel.getTimes(), conversionFunction); diesel.setTimes(times);

let peaks = GCMS.getPeaks(diesel, options); let dieselJSON = diesel.toJSON(options); // [{time:12, height:12, width: 3, mass: [{mass, intensity}]}] let gcms2 = GCMS.fromJSON(anotherDieselJSON); let similarity = GCMS.similarity(gcms, gcms2, options);

// Get a spectrum in another reference model let revertConversionFunction = GCMS.getKovatsConversionFunction( kovatsConversionTable, { revert: true }, ); let mySpectrumInAnotherReference = revertConversionFunction(mySpectrum); ```

API Documentation

API discussion

License

MIT

Owner

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

GitHub Events

Total
  • Release event: 2
  • Watch event: 1
  • Delete event: 2
  • Issue comment event: 4
  • Push event: 5
  • Pull request event: 3
  • Create event: 4
Last Year
  • Release event: 2
  • Watch event: 1
  • Delete event: 2
  • Issue comment event: 4
  • Push event: 5
  • Pull request event: 3
  • Create event: 4

Committers

Last synced: 9 months ago

All Time
  • Total Commits: 405
  • Total Committers: 6
  • Avg Commits per committer: 67.5
  • Development Distribution Score (DDS): 0.56
Past Year
  • Commits: 8
  • Committers: 2
  • Avg Commits per committer: 4.0
  • Development Distribution Score (DDS): 0.375
Top Committers
Name Email Commits
Luc Patiny l****c@p****m 178
maasencioh m****h@g****m 139
cheminfo bot a****n@c****g 53
Michaël Zasso t****s@p****m 23
lpatiny g****3 9
Jose Alejandro Bolanos Arroyave j****s@c****o 3
Committer Domains (Top 20 + Academic)
correounivalle.edu.co: 1 cheminfo.org: 1 patiny.com: 1

Issues and Pull Requests

Last synced: 6 months ago

All Time
  • Total issues: 23
  • Total pull requests: 39
  • Average time to close issues: about 1 month
  • Average time to close pull requests: 5 days
  • Total issue authors: 4
  • Total pull request authors: 6
  • Average comments per issue: 1.0
  • Average comments per pull request: 1.28
  • Merged pull requests: 38
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 0
  • Pull requests: 3
  • Average time to close issues: N/A
  • Average time to close pull requests: 13 minutes
  • Issue authors: 0
  • Pull request authors: 1
  • Average comments per issue: 0
  • Average comments per pull request: 1.67
  • Merged pull requests: 3
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • lpatiny (20)
  • kjappelbaum (1)
  • josoriom (1)
  • maasencioh (1)
Pull Request Authors
  • maasencioh (21)
  • cheminfo-bot (15)
  • jobo322 (3)
  • CaribeSoy (1)
  • targos (1)
  • lpatiny (1)
Top Labels
Issue Labels
enhancement (1)
Pull Request Labels
autorelease: tagged (12) autorelease: pending (3) hacktoberfest-accepted (2)

Packages

  • Total packages: 1
  • Total downloads:
    • npm 158 last-month
  • Total dependent packages: 1
  • Total dependent repositories: 1
  • Total versions: 44
  • Total maintainers: 5
npmjs.org: chromatography

Tools for storing, searching and analyzing GC/MS data

  • Versions: 44
  • Dependent Packages: 1
  • Dependent Repositories: 1
  • Downloads: 158 Last month
Rankings
Forks count: 7.9%
Downloads: 9.1%
Stargazers count: 10.7%
Dependent repos count: 10.8%
Average: 12.0%
Dependent packages count: 21.3%
Maintainers (5)
cheminfo-bot targos lpatiny stropitek maasencioh
Last synced: 6 months ago

Dependencies

package.json npm
  • @babel/plugin-transform-modules-commonjs ^7.16.8 development
  • @types/jest ^27.4.1 development
  • cheminfo-build ^1.1.11 development
  • convert-to-jcamp ^5.2.0 development
  • eslint ^8.10.0 development
  • eslint-config-cheminfo ^7.3.0 development
  • esm ^3.2.25 development
  • jest ^27.5.1 development
  • jest-matcher-deep-close-to ^3.0.2 development
  • prettier ^2.5.1 development
  • rollup ^2.70.0 development
  • spectrum-generator ^8.0.0 development
  • typescript ^4.6.2 development
  • binary-search ^1.3.6
  • is-any-array ^2.0.0
  • isotopic-distribution ^1.4.9
  • jcampconverter ^8.2.5
  • mf-generator ^1.3.20
  • mf-parser ^1.4.5
  • ml-airpls ^1.0.0
  • ml-array-max ^1.2.4
  • ml-array-mean ^1.1.6
  • ml-array-median ^1.1.6
  • ml-array-sum ^1.1.6
  • ml-gsd ^10.2.0
  • ml-matrix ^6.9.0
  • ml-ngmca ^1.0.0
  • ml-pca ^4.0.2
  • ml-regression-polynomial ^2.2.0
  • ml-spectra-processing ^11.0.0
  • mzdata ^2.3.1
  • netcdf-gcms ^1.4.0
  • xy-parser ^5.0.1
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