MetFrag is a freely available software for the annotation of high precision tandem mass spectra of metabolites which is a first and critical step for the identification of a molecule's structure. Candidate molecules of different databases are fragmented in silico and matched against mass to charge values. A score calculated using the fragment peak matches gives hints to the quality of the candidate spectrum assignment
MetFrag can be easily used via the web tool (https://ipb-halle.github.io/MetFrag/projects/metfragweb/). For high-troughput data processing the commandline version should be most convenient as well as the R-package for users versed in the R programming language.
- MetFrag relaunched: incorporating strategies beyond in silico fragmentation: C Ruttkies, E L Schymanski, S Wolf, J Hollender, S Neumann Journal of Cheminformatics 2016 8:3
- In silico fragmentation for computer assisted identification of metabolite mass spectra: S Wolf, S Schmidt, M Müller-Hannemann, S Neumann BMC bioinformatics 11 (1), 148