Tool from the App Library – MetFrag

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MetFrag: Annotation of high precision tandem mass spectra of metabolites

MetFrag, one of the popular metabolomic analysis tools in the PhenoMeNal App library, is an insilico fragmenter used in the annotation of high precision tandem mass spectra of metabolites. Launched in 2010, the tool has grown in the past 7 years with new functions that greatly enhance the chance of identification success and can be integrated into high throughput workflows through a command line interface.

The MetFrag workflow starts by retrieving candidate structures from the compound databases including PubChem, ChemSpider or KEGG, or accepting the upload of a structure data file (SDF) containing candidates. Candidates are then fragmented using a bond dissociation approach and these fragments are compared with the product ions in the measured mass spectrum to determine which candidates best explain the measured data.

MetFrag can be easily used via the web tool. Users of our command line tool can trial by visiting http://c-ruttkies.github.io/MetFrag/ . Additional information about the code can be found in README on GitHub.

ReferencesRuttkies, C., Schymanski, E. L., Wolf, S., Hollender, J. & Neumann, S. MetFrag relaunched: incorporating strategies beyond in silico fragmentation. J Cheminform 8:3, (2016) DOI: 10.1186/s13321-016-0115-9

To find out more about how the tool and its integration in the LC/MS data analysis, tune into our webinar on LC/MS data analysis with XCMS and MetFrag on PhenoMeNal


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