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Sebastian Böcker: "Identifying unknown metabolites and other small molecules"

Wann 05.04.2012
von 15:15 bis 16:00
Wo FRIAS Seminar Room, Albertstr. 19, 79104 Freiburg
Name Dr. Rolf Backofen
Kontakttelefon +49-(0)761-203-7461
Teilnehmer Open to University employees
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Please note that on this occasion the seminar will start at 3:15 pm!

Sebastian Böcker
Lehrstuhl fuer Bioinformatik Institut fuer Informatik, Friedrich-Schiller-Universitaet Jena


Identifying unknown metabolites and other small molecules

The structural elucidation of organic compounds in complex biofluids and tissues remains a significant analytical challenge. For mass spectrometry, the manual interpretation of collision-induced dissociation (CID) mass spectra is cumbersome and requires expert-knowledge, as the fragmentation mechanisms of ions formed from small molecules is not completely understood. The automated identification of compounds is generally limited to searching databases in spectral libraries. In my talk, I will present a method for interpreting the CID spectra by computing fragmentation trees that establish not only the molecular formula of the compound and all fragment ions, but also the dependencies between fragment ions. Next, I will report some preliminary results for computing fragmentation trees from Gas Chromatography (Electron Ionization) Mass Spectrometry. Finally, I will present a method for the automated comparison of such trees, and show how to use this method for clustering unknown compounds and for searching unknowns not in any database (Fragmentation Tree Basic Alignment Search Tool, FT-BLAST).