I’m really new to untargeted metabolomics and I need to annotate a data set from a standard quadrupole GCMS. The person on the project before me tried to do the annotation manually, cleaning up the files with AMDIS and searching NIST, before determining the plausibility of the NIST hits by manually searching KEGG. They found it really time consuming. When the project was handed off to me, I was hoping to find an annotation package that I could feed the data into, like xMSanotator, but the problem is that most of these seem to have been made for high resolution LCMS data. Is there an existing annotation package that is compatible with my data? Another idea I’ve had is to try to automate a similar workflow to the one used by my predecessor. Has anyone ever tried pairing the output of metaMS to KEGG REST in order search for compounds? Does anyone have experience with using pathway generation to assist in metabolite annotation? Any help or advice would be appreciated.


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