In silico fragmentation for computer assisted identification of metabolite mass spectra

Background: Mass spectrometry has become the analytical method of choice in metabolomics research. The identification of unknown compounds is the main bottleneck. In addition to the precursor mass, tandem MS spectra carry informative fragment peaks, but the coverage of spectral libraries of measured reference compounds are far from covering the complete chemical space. Compound libraries such as PubChem or KEGG describe a larger number of compounds, which can be used to compare their in silico fragmentation with spectra of unknown metabolites. Results: We created the MetFrag suite to obtain a candidate list from compound libraries based on the precursor mass, subsequently ranked by the agreement between measured and in silico fragments. In the evaluation MetFrag was able to rank most of the correct compounds within the top 3 candidates returned by an exact mass query in KEGG. Compared to a previously published study, MetFrag obtained better results than the commercial MassFrontier sof...

• Type: Journal
• Year: 2010
• Where: BMCBI
• Authors: Sebastian Wolf, Stephan Schmidt, Matthias Müller-Hannemann, Steffen Neumann
• Keywords: BMCBI 2010, Precursor Mass, Silico Fragmentation, Tandem Ms Spectra