CFM-ID: A web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra
- Felicity Allen
- Allison Pon
- Michael Wilson
- Russ Greiner, Dept of Computing Science; PI of AICML
- David S. Wishart, Departments of Computing Science and Biology, University of Alberta
CFM-ID is a web server supporting three tasks associated with the interpretation of tandem mass spectra (MS/MS) for the purpose of automated metabolite identification: annotation of the peaks in a spectrum for a known chemical structure; prediction of spectra for a given chemical structure and putative metabolite identification—a predicted ranking of possible candidate structures for a target spectrum. The algorithms used for these tasks are based on Competitive Fragmentation Modeling (CFM), a recently introduced probabilistic generative model for the MS/MS fragmentation process that uses machine learning techniques to learn its parameters from data. These algorithms have been extensively tested on multiple datasets and have been shown to out-perform existing methods such as MetFrag and FingerId. This web server provides a simple interface for using these algorithms and a graphical display of the resulting annotations, spectra and structures. CFM-ID is made freely available at http://cfmid.wishartlab.com.
Citation
F. Allen, A. Pon, M. Wilson, R. Greiner, D. Wishart. "CFM-ID: A web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra". Nucleic Acids Research (NAR), 42(W1), pp W94-W99, July 2014.Keywords: | bioinformatics, metabolomics, mass spec, metabolite identification |
Category: | In Journal |
Web Links: | Journal URL |
DOI |
BibTeX
@article{Allen+al:NAR14, author = {Felicity Allen and Allison Pon and Michael Wilson and Russ Greiner and David S. Wishart}, title = {CFM-ID: A web server for annotation, spectrum prediction and metabolite identification from tandem mass spectra}, Volume = "42", Number = "W1", Pages = {W94-W99}, journal = {Nucleic Acids Research (NAR)}, year = 2014, }Last Updated: February 10, 2020
Submitted by Sabina P