Overview

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.

Availability

MetFrag can be easily used via the web tool. 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.

Publications

When using MetFrag, please cite:

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

MetFrag with fragment learning:

Improving MetFrag with statistical learning of fragment annotations: C Ruttkies, S Neumann, S Posch BMC bioinformatics 20, 376

MetFrag and HD Exchange:

Supporting non-target identification by adding hydrogen deuterium exchange MS/MS capabilities to MetFrag: C Ruttkies, EL Schymanski, N Strehmel, J Hollender, S Neumann, AJ Williams, M Krauss Analytical and Bioanalytical Chemistry 411(19), 4683–4700

Version 2010:

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

These are the papers in PubMed and google scholar that have cited MetFrag (version 2010) so far.

License

MetFrag software is published under the terms of the GNU Lesser General Public License version 2.1 or later.