Identifying the unknows: towards structural elucidation of small molecules using mass spectrometry

Rapid identification of small compounds from small amounts of substance is of interest in many areas of biology and medicine such as metabolomics, bio-prospecting, biomarker discovery, and diagnostics. Today, mass spectrometry (MS) is a key technology for the identification of small molecules. Due to immense technological advances in mass spectrometry over the last years, the amount and complexity of MS data has been growing rapidly. Tandem mass spectrometry offers the potential of identifying small molecules solely from MS fingerprints, but computational analysis of such data is in its infancy, and this is presumed to be one of the major technological hurdles in metabolomics today. The key objective of this project is to develop computational methods to “identify the unknowns”, that is, compounds that cannot be found in any database. For this, we are developing new computational techniques, models, and algorithms for the interpretation of MS fragmentation data from small molecules. We have developed a BLAST-like search tool for searching fragmentation patterns, called fragmentation tree BLAST (FT-BLAST). The figure shows an excerpt from an FT-BLAST result lists in a leave-one-out evaluation.

Antragsteller Prof. Dr. Sebastian Böcker
Lehrstuhl Lehrstuhl Bioinformatik
Drittmittelgeber DFG - Deutsche Forschungsgemeinschaft
Laufzeit Februar 2010 - Dezember 2012
Stellen 2
Besetzung Imran Rauf
Dipl.-Bioinf. Kerstin Scheubert
Projektart Einzelprojekt
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