Webinar title: SIRIUS and Beyond: Turning Tandem Mass Spectra into Metabolite Structure Information

Speaker: Sebastian Böcker

Webinar time: September 25, 2024 (Wednesday) 15:30

Venue: Room 200, New Environmental Building

Inviter: Kun Zhang

Abstract:

Liquid Chromatography Mass Spectrometry is a highly sensitive experimentalplatform for the analysis of metabolites and other smallmolecules. Unfortunately, structural elucidation of metabolites from tandemMS data remains highly challenging; in untargeted metabolomics experiments,only a small percentage of spectra can be annotated via spectrallibraries. For more than a decade, my group has been developing computationalsolutions for this task. In my talk, I will explain CSI:FingerID searches aquery MS/MS spectrum in a molecular structure database; how CANOPUS assignsthousands of compound classes to a query spectrum, even when the compound ismissing from all structural and spectral databases; and, how COSMIC assignsconfidence to database search results. I will then describe new features ofSIRIUS 6, such as the integration of MSNovelist for de novo structureelucidation, and Epimetheus for combinatorial fragmentation and validation ofresults.

About the speaker:

Sebastian Böcker holds the Chair for Bioinformatics at the Institute for Computer Science, Friedrich Schiller University Jena, Germany. He studied mathematics and did his PhD in biomathematics at Bielefeld University, focusing on theoretical phylogenetics. He then went to industry for three years, developing computational methods for the interpretation of DNA/RNA mass spectrometry data. He returned to Bielefeld University as an independent research leader, before he took up his current position in Jena. His research interests are mainly method-driven and were originally focussed on combinatorics and algorithmics; later, stochastics and machine learning joined the methods of interest. On the application side, his research focuses on the annotation of small molecules from mass spectrometry data: SIRIUS, CSI:FingerID and CANOPUS from his group were named "methods to watch" by Nature Methods. Sebastian Böcker is a Emmy Noether fellow (Computer Science Action Program) of the Deutsche Forschungsgemeinschaft and also a fellow of the Alexander-von-Humboldt Society. In 2022, he and his group won the Thuringian Research prize.