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Open Source Science

https://github.com/cheminfo/multiplet-analysis

Analyse multiplet

https://github.com/cheminfo/multiplet-analysis

Science Score: 59.0%

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
    Found 1 DOI reference(s) in README
  • ✓
    Academic publication links
    Links to: sciencedirect.com
  • ✓
    Committers with academic emails
    2 of 8 committers (25.0%) from academic institutions
  • ○
    Institutional organization owner
  • ○
    JOSS paper metadata
  • ○
    Scientific vocabulary similarity
    Low similarity (15.9%) to scientific vocabulary

Keywords

hacktoberfest

Keywords from Contributors

nmr nmr-spectroscopy chemistry bruker jcamp jcamp-dx jeol nmr-parser
Last synced: 6 months ago · JSON representation

Repository

Analyse multiplet

Basic Info
Statistics
  • Stars: 1
  • Watchers: 3
  • Forks: 1
  • Open Issues: 19
  • Releases: 9
Topics
hacktoberfest
Created about 6 years ago · Last pushed 7 months ago
Metadata Files
Readme Changelog License

README.md

multiplet-analysis

NPM version build status npm download

The goal of this project is to be able to determine the multiplicity of a NMR signal as well as the coupling constants. It is based on a delta-function deconvolution developed by D. Jeannerat and G. Bodenhausen and published in J. Magn. Reson. 1999, 141(1), p133 doi:10.1006/jmre.1999.1845. More info and discussion in doc/README.md The result of the analysis that is an object composed:

  • delta
  • multiplicity : m (massif if delta is unspecified), s, s br, d br. We can repeat the multiplicity in this field but if it is empty we should use it from coupling constants array.
  • peak: [{x: , y:, z:, width}, {x: , y:, z:, width}, ]
  • j []
    • multiplicity: (d, t, q, p pent quint, sext hex, sept hept, oct, non)
    • coupling: (Hz)

Technical information

Run example

``` node -r esm examples/quadruplet.js node -r esm examples/ddd.js node -r esm examples/ddd_ABCD.js node -r esm examples/doublet.js

node -r esm examples/simulate.js; # to simulate from a user-defined spin system node -r esm examples/dd-exp.js; # to simulate from a user-defined spin system node -r esm examples/asymDoublet.js; # to simulate from a user-defined spin system ```

Developement

bash git clone https://github.com/cheminfo/multiplet-analysis.git cd multiplet-analysis code .

To run the jest tests in an interactive way (preferably on a second screen): npx jest --watch

In order to debug you may anytime add a console.log in the code. The result of the log will appear in the jest --watch.

In the jest --.watch terminal you may as well select only one specific test.

In is also possible to select a specific test in the code by adding .only after describe or it like for example: it.only('s

Debugging data

In order to debug algorithm it is important to be able to visualize them. In the project we added a folder /examples/web that contains index.html. This webpage will load data.json and annotations.json and display a chart.

To automatically use and refresh this webpage you should install the plugin Live server typing code --install-extension ritwickdey.liveserver. Then, right click on index.html and open with live server. This will open the webpage in the browser and reload it if the files change.

There are also 2 examples files to create the data:

  • exampleGenerateAnnotations : create an array of annotations
  • exampleGenerateData : create an object like {x:[], y:[]}

When you clone / update the project don't forget to npm i to load possible new dependencies.

If you want to execute those scripts written as module you need to use esm that is installed as a development dependency. npm install esm node -r esm ./examples/web/exampleGenerateAnnotations.js

Creating simulated data

Spectra can be simulated on

http://www.nmrdb.org/simulator/

And the data can be download as a JSON file.

Installation

npm i multiplet-analysis

Usage

```js import library from 'multiplet-analysis';

const result = library(args); // result is ... ```

API Documentation

License

MIT

npm i ml-fft npm home ml-fft

Demo and examples

Main scientific page.

example 1.

example 2.

Owner

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

GitHub Events

Total
  • Create event: 10
  • Release event: 3
  • Issues event: 2
  • Delete event: 5
  • Issue comment event: 9
  • Push event: 13
  • Pull request review event: 2
  • Pull request event: 9
Last Year
  • Create event: 10
  • Release event: 3
  • Issues event: 2
  • Delete event: 5
  • Issue comment event: 9
  • Push event: 13
  • Pull request review event: 2
  • Pull request event: 9

Committers

Last synced: almost 2 years ago

All Time
  • Total Commits: 202
  • Total Committers: 8
  • Avg Commits per committer: 25.25
  • Development Distribution Score (DDS): 0.391
Past Year
  • Commits: 2
  • Committers: 2
  • Avg Commits per committer: 1.0
  • Development Distribution Score (DDS): 0.5
Top Committers
Name Email Commits
Damien Jeannerat d****t@u****h 123
Luc Patiny l****c@p****m 55
Michaël Zasso t****s@p****m 6
Jose Alejandro Bolanos Arroyave j****s@c****o 5
cheminfo-bot 1****t 5
djeanner d****r 5
Luc Patiny l****y@L****l 2
Luc Patiny l****y 1
Committer Domains (Top 20 + Academic)
correounivalle.edu.co: 1 patiny.com: 1 unige.ch: 1

Issues and Pull Requests

Last synced: 7 months ago

All Time
  • Total issues: 37
  • Total pull requests: 18
  • Average time to close issues: 3 months
  • Average time to close pull requests: about 7 hours
  • Total issue authors: 4
  • Total pull request authors: 4
  • Average comments per issue: 0.78
  • Average comments per pull request: 1.11
  • Merged pull requests: 16
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 3
  • Pull requests: 6
  • Average time to close issues: 1 day
  • Average time to close pull requests: about 4 hours
  • Issue authors: 2
  • Pull request authors: 2
  • Average comments per issue: 0.33
  • Average comments per pull request: 1.5
  • Merged pull requests: 6
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • djeanner (21)
  • lpatiny (13)
  • jobo322 (2)
  • tpoisseau (1)
Pull Request Authors
  • cheminfo-bot (12)
  • jobo322 (9)
  • targos (1)
  • lpatiny (1)
Top Labels
Issue Labels
Pull Request Labels
autorelease: tagged (7) autorelease: pending (5) npm-prerelease (1)

Packages

  • Total packages: 1
  • Total downloads:
    • npm 1,802 last-month
  • Total dependent packages: 5
  • Total dependent repositories: 9
  • Total versions: 15
  • Total maintainers: 4
npmjs.org: multiplet-analysis

Extract coupling constants from a complex NMR multiiplet

  • Versions: 15
  • Dependent Packages: 5
  • Dependent Repositories: 9
  • Downloads: 1,802 Last month
Rankings
Dependent packages count: 3.7%
Dependent repos count: 3.9%
Downloads: 3.9%
Average: 8.0%
Forks count: 11.6%
Stargazers count: 16.7%
Maintainers (4)
cheminfo-bot targos lpatiny stropitek
Last synced: 7 months ago

Dependencies

package.json npm
  • @babel/plugin-transform-modules-commonjs ^7.16.8 development
  • eslint ^8.10.0 development
  • eslint-config-cheminfo ^7.2.2 development
  • esm ^3.2.25 development
  • jest ^27.5.1 development
  • jest-matcher-deep-close-to ^3.0.2 development
  • nmr-simulation ^1.0.21 development
  • prettier ^2.5.1 development
  • rollup ^2.69.0 development
  • fft.js ^4.0.4
  • ml-array-xy-max-y ^1.0.2
.github/workflows/nodejs.yml actions
.github/workflows/npm-prerelease.yml actions
.github/workflows/release.yml actions