https://github.com/jasenfinch/construction

Consensus structural classifications for putative molecular formula assignments
https://github.com/jasenfinch/construction

Last synced: about 2 months ago
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Consensus structural classifications for putative molecular formula assignments

• Host: GitHub
• URL: https://github.com/jasenfinch/construction
• Owner: jasenfinch
• License: gpl-3.0
• Created: 2019-02-24T19:19:33.000Z (about 6 years ago)
• Default Branch: master
• Last Pushed: 2023-12-22T14:12:49.000Z (over 1 year ago)
• Last Synced: 2025-02-10T13:43:40.282Z (3 months ago)
• Language: R
• Homepage: https://jasenfinch.github.io/construction/
• Size: 12.9 MB
• Stars: 0
• Watchers: 2
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.md
  • Changelog: NEWS.md
  • License: LICENSE.md

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README

        
# construction

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> Consensus Structural Chemical Classifications For Putative Molecular Formula Assignments of *m/z* Features from ESI-MS

## Overview

This R package provides an approach for compiling consensus structural chemical classifications of putative molecular formulas assigned to *m/z* features from electrospray ionisation mass spectrometry (ESI-MS) approaches. 

Putative ionisation products can be searched against the [KEGG compound database](https://www.genome.jp/kegg/compound/) and/or [PubChem](https://pubchem.ncbi.nlm.nih.gov/) to identify candidate compounds.

These candidate compounds are then searched against the [ClassyFire](http://classyfire.wishartlab.com/) database from which a consensus structural chemical classification is calculated.

## Installation

The `construction` package can be installed from GitHub using the

following:

```

remotes::install_github('jasenfinch/construction')

```

## Learn more

The package documentation can be browsed online at

.

If you believe you’ve found a bug in `construction`, please file a bug (and, if possible, a [reproducible example](https://reprex.tidyverse.org)) at

.