Putative annotation of metabolites for mass spectrometry-based metabolomics datasets.
BEAMSpy (Birmingham mEtabolite Annotation for Mass Spectrometry) is a Python package that includes several automated and seamless computational modules that are applied to putatively annotate metabolites detected in untargeted ultra (high) performance liquid chromatography-mass spectrometry or untargeted direct infusion mass spectrometry metabolomic assays. All reported metabolites are annotated to level 2 or 3 of the Metabolomics Standards Initiative (MSI) reporting standards (Metabolomics. 2007 Sep; 3(3): 211–221. doi: 10.1007/s11306-007-0082-2). The package is highly flexible to suit the diversity of sample types studied and mass spectrometers applied in untargeted metabolomics studies. The user can use the standard reference files included in the package or can develop their own reference files.
Windows-64, Linux-64 and OSx
$ conda create -n beamspy beamspy -c conda-forge -c bioconda -c computational-metabolomics $ activate beamspy
Linux-64 and OSx
$ conda create -n beamspy beamspy -c conda-forge -c bioconda -c computational-metabolomics $ source activate beamspy
Command line interface (CLI)
$ beamspy --help
Graphical user interface (GUI)
$ beamspy start-gui
Released under the GNU General Public License v3.0 (see LICENSE)
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