https://github.com/cheminfo/convert-to-jcamp

Convert strings into JCAMP

Science Score: 46.0%

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

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CITATION.cff file
✓
codemeta.json file
Found codemeta.json file
✓
.zenodo.json file
Found .zenodo.json file
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DOI references
✓
Academic publication links
Links to: zenodo.org
✓
Committers with academic emails
1 of 8 committers (12.5%) from academic institutions
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Institutional organization owner
○
JOSS paper metadata
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Scientific vocabulary similarity
Low similarity (8.1%) to scientific vocabulary

Keywords

hacktoberfest

Keywords from Contributors

nmr nmr-spectroscopy chemistry mzdata bruker jcamp jcamp-dx jeol nmr-parser data-format

Last synced: 7 months ago · JSON representation

Repository

Convert strings into JCAMP

Basic Info

Host: GitHub
Owner: cheminfo
License: mit
Language: TypeScript
Default Branch: main
Homepage: https://cheminfo.github.io/convert-to-jcamp/
Size: 1.91 MB

Statistics

Stars: 0
Watchers: 5
Forks: 3
Open Issues: 3
Releases: 35

Topics

hacktoberfest

Created over 8 years ago · Last pushed 11 months ago

Metadata Files

Readme Changelog License

convert-to-jcamp

Convert strings into JCAMP.

Maintained by Zakodium
[![NPM version][npm-image]][npm-url] [![build status][travis-image]][travis-url] [![Test coverage][codecov-image]][codecov-url] [![npm download][download-image]][download-url] [![DOI](https://www.zenodo.org/badge/98869235.svg)](https://www.zenodo.org/badge/latestdoi/98869235)

Installation

$ npm install convert-to-jcamp

Usage

From Variables

```js const { fromVariables } = require('convert-to-jcamp'); const variables = { x: { data: [1, 2, 3, 4], label: 'x value', units: 'x unit', isDependent: false, }, y: { data: [2, 3, 4, 5], label: 'y value', units: 'y unit' }, };

const jcamp = fromVariables(variables, { forceNtuples: true, meta: { meta1: 'value1', meta2: 'value2', }, info: { title: 'Hello world', dataType: 'TEST', }, }); ```

There are two functions for NMR. from1DNMRVariables and from2DNMRVariables generate a NMR JCAMP file from variables.

```js const { from2DNMRVariables } = require('convert-to-jcamp');

const variables = { y: { data: [1, 2], symbol: 'F1', label: 'y', units: 'Hz a', isDependent: false, }, x: { data: [0, 1, 2, 3, 4], symbol: 'F2', label: 'x', units: 'Hz', isDependent: false, }, z: { data: [ [2, 3, 4, 5, 7], [1, 2, 3, 4, 5], ], symbol: 'Y', label: 'z', units: 'arbitrary', isDependent: true, }, };

const jcamp = from2DNMRVariables(variables, { xyEncoding: 'DIFDUP', nmrInfo: { title: '2D NMR', owner: 'cheminfo', dataType: 'nD NMR SPECTRUM', origin: 'lab', }, meta: { NUC1: '1H', NUC2: '13C', SFO1: 400, // Spectrometer frequency for F2 (MHz) SFO2: 100, // Spectrometer frequency for F1 (MHz) }, // Optional: additional metadata info: { '.OBSERVE NUCLEUS': '1H', '.OBSERVER FREQUENCY': 400 }, // Optional: additional JCAMP info fields }); ```

```js const { from1DNMRVariables } = require('convert-to-jcamp'); const variables = { x: { data: xMultiply(data.x, observeFrequency), label: 'Frequencies', units: 'Hz', symbol: 'X', isDependent: false, }, r: { data: data.re, label: 'real data', units: 'arbitratry units', symbol: 'R', isDependent: true, }, i: { data: data.im, label: 'imaginary data', units: 'arbitratry units', symbol: 'I', isDependent: true, }, };

const jcamp = from1DNMRVariables(variables, { xyEncoding: 'DIFDUP', nmrInfo: { title: 'jcamp 1D', owner: 'cheminfo', dataType: 'NMR Spectrum', origin: 'lab', isFid: false, // true for FID, false for spectrum baseFrequency: 600, // MHz originFrequency: 600, // MHz nucleus: '1H', // Optional fields: // digitalFilter, decim, dspfvs, frequencyOffset, baseFrequency, spectralWidth, solvent, scaleFactor }, meta: { SFO1: 400, NUC1: '1H' }, // Optional: additional metadata would be with ##$ prefix // info: { ... }, // Optional: additional JCAMP info fields would be with ## prefix }); ```

An example for 1D NMR bruker-to-jcamp conversion is in the demo folder

bash npm install; npx ts-node demo/bruker-to-jcamp.ts

API Documentation

License

MIT

Owner

Name: Cheminfo
Login: cheminfo
Kind: organization

Website: https://www.cheminfo.org/
Repositories: 242
Profile: https://github.com/cheminfo

GitHub Events

Total

Create event: 3
Release event: 1
Issues event: 2
Delete event: 1
Issue comment event: 3
Push event: 12
Pull request event: 3

Last Year

Create event: 3
Release event: 1
Issues event: 2
Delete event: 1
Issue comment event: 3
Push event: 12
Pull request event: 3

Committers

Last synced: 9 months ago

All Time

Total Commits: 214
Total Committers: 8
Avg Commits per committer: 26.75
Development Distribution Score (DDS): 0.509

Past Year

Commits: 5
Committers: 2
Avg Commits per committer: 2.5
Development Distribution Score (DDS): 0.4

Top Committers

Name	Email	Commits
Luc Patiny	l**c@p**m	105
cheminfo-bot	1****t	36
Jose Alejandro Bolanos Arroyave	j**s@c**o	27
Oceane Patiny	o**e@p**m	27
Miguel Angel Asencio Hurtado	m**h@g**m	15
Michaël Zasso	t**s@p**m	2
Sebastien Ahkrin	3****n	1
Luc Patiny	l**y@L**l	1

Committer Domains (Top 20 + Academic)

patiny.com: 2 correounivalle.edu.co: 1

Issues and Pull Requests

Last synced: 8 months ago

All Time

Total issues: 24
Total pull requests: 62
Average time to close issues: 8 days
Average time to close pull requests: 6 days
Total issue authors: 2
Total pull request authors: 9
Average comments per issue: 1.0
Average comments per pull request: 1.06
Merged pull requests: 50
Bot issues: 0
Bot pull requests: 9

Past Year

Issues: 1
Pull requests: 3
Average time to close issues: 2 days
Average time to close pull requests: about 9 hours
Issue authors: 1
Pull request authors: 2
Average comments per issue: 0.0
Average comments per pull request: 1.33
Merged pull requests: 3
Bot issues: 0
Bot pull requests: 0

View more stats

Top Authors

Issue Authors

lpatiny (18)
jobo322 (6)

Pull Request Authors

cheminfo-bot (30)
jobo322 (18)
dependabot[bot] (9)
maasencioh (3)
targos (2)
RicardoSilvestr (1)
opatiny (1)
Sebastien-Ahkrin (1)
lpatiny (1)

Top Labels

Issue Labels

enhancement (1)

Pull Request Labels

autorelease: tagged (26) dependencies (9) autorelease: pending (4) hacktoberfest-accepted (1)

Packages

Total packages: 1
Total downloads:
- npm 3,321 last-month

Total dependent packages: 11
Total dependent repositories: 5
Total versions: 51
Total maintainers: 5

npmjs.org: convert-to-jcamp

Convert strings into JCAMP

Homepage: https://github.com/cheminfo/convert-to-jcamp#readme
License: MIT
Latest release: 6.0.0
published 11 months ago

Versions: 51
Dependent Packages: 11
Dependent Repositories: 5
Downloads: 3,321 Last month

Rankings

Dependent packages count: 1.9%

Downloads: 2.7%

Dependent repos count: 5.0%

Average: 7.9%

Forks count: 8.9%

Stargazers count: 20.9%

Maintainers (5)

cheminfo-bot targos lpatiny stropitek maasencioh

Last synced: 8 months ago

Dependencies

package.json npm

@types/jest ^28.1.7 development
bruker-data-test ^0.2.1 development
brukerconverter ^4.1.7 development
eslint ^8.10.0 development
eslint-config-cheminfo-typescript ^11.0.1 development
esm ^3.2.25 development
jcampconverter ^9.0.2 development
jest ^28.1.3 development
jest-matcher-deep-close-to ^3.0.2 development
prettier ^2.5.1 development
rimraf ^3.0.2 development
ts-jest ^28.0.8 development
typescript ^4.6.2 development
cheminfo-types ^1.1.0
is-any-array ^2.0.0
ml-array-max ^1.2.4
ml-array-min ^1.2.3
ml-matrix ^6.10.2
ml-spectra-processing ^11.0.0

.github/workflows/lactame.yml actions

actions/checkout v2 composite
actions/setup-node v2 composite
zakodium/lactame-action v1 composite

.github/workflows/nodejs.yml actions

.github/workflows/npm-prerelease.yml actions

.github/workflows/release.yml actions

.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

https://github.com/cheminfo/convert-to-jcamp

Science Score: 46.0%

Keywords

Keywords from Contributors

Basic Info

Statistics

Topics

Metadata Files

convert-to-jcamp

Maintained by Zakodium [![NPM version][npm-image]][npm-url] [![build status][travis-image]][travis-url] [![Test coverage][codecov-image]][codecov-url] [![npm download][download-image]][download-url] [![DOI](https://www.zenodo.org/badge/98869235.svg)](https://www.zenodo.org/badge/latestdoi/98869235)

Installation

Usage

From Variables

License

GitHub Events

Total

Last Year

All Time

Past Year

Top Committers

Committer Domains (Top 20 + Academic)

All Time

Past Year

Top Authors

Issue Authors

Pull Request Authors

Top Labels

Issue Labels

Pull Request Labels

Packages

npmjs.org: convert-to-jcamp

Rankings

Maintainers (5)

Dependencies

Maintained by Zakodium
[![NPM version][npm-image]][npm-url] [![build status][travis-image]][travis-url] [![Test coverage][codecov-image]][codecov-url] [![npm download][download-image]][download-url] [![DOI](https://www.zenodo.org/badge/98869235.svg)](https://www.zenodo.org/badge/latestdoi/98869235)