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RECETOX / recetox-xMSannotator

This is a custom adaptation of the original version of xMSannotator. It is a complete rewrite of the original functionality, following the same program structure.
GNU General Public License v3.0
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hacktoberfest mass-spectrometry

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R Conda GitHub R package version (branch & subdirectory of monorepo) Conda

recetox-xMSannotator

This is a customized fork of kuppal2/xMSannotator adapted by folks from RECETOX for untargeted mass spectrometry experiments.

The master branch of this repository contains the original implementation by Karan Uppal which we refactored and improved test coverage of. The main branch is a fresh reimplementation which includes improvements and additions -- this branch we intend to use in our pipelines.

For more details please have a look at the Docs

Usage

Use as a Galaxy Tool (source) installable from Test Tool Shed. The package itself is also installable via Conda.

Reference

When using this tool, please cite the following original work :

Uppal, Karan, et al. “XMSannotator: An R Package for Network-Based Annotation of High-Resolution Metabolomics Data.” Analytical Chemistry, vol. 89, no. 2, Jan. 2017, pp. 1063–67, doi:10.1021/acs.analchem.6b01214.