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