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  Comparing fragmentation trees from electron impact mass spectra with annotated fragmentation pathways

Hufsky, F., & Böcker, S. (2012). Comparing fragmentation trees from electron impact mass spectra with annotated fragmentation pathways. In Proceedings of German Conference on Bioinformatics (pp. 12-22). Dagstuhl, Germany: Leibniz-Zentrum für Informatik. doi:10.4230/OASIcs.GCB.2012.12.

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Item Permalink: https://hdl.handle.net/11858/00-001M-0000-000F-EDE9-7 Version Permalink: https://hdl.handle.net/21.11116/0000-0004-8A9C-1
Genre: Conference Paper

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IMPRS035.pdf (Publisher version), 506KB
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 Creators:
Hufsky, Franziska1, Author           
Böcker, Sebastian, Author
Affiliations:
1IMPRS on Ecological Interactions, MPI for Chemical Ecology, Max Planck Society, ou_421900              

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 Abstract: Electron impact ionization (EI) is the most common form of ionization for GC-MS analysis of small molecules. This ionization method results in a mass spectrum not necessarily containing the molecular ion peak. The fragmentation of small compounds during EI is well understood, but manual interpretation of mass spectra is tedious and time-consuming. Methods for automated analysis are highly sought, but currently limited to database searching and rule-based approaches. With the computation of hypothetical fragmentation trees from high mass GC-MS data the high-throughput interpretation of such spectra may become feasible. We compare these trees with annotated fragmentation pathways. We find that fragmentation trees explain the origin of the ions found in the mass spectra in accordance to the literature. No peak is annotated with an incorrect fragment formula and 78.7% of the fragmentation processes are correctly reconstructed.

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 Dates: 20122012-09-13
 Publication Status: Published online
 Pages: -
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 Identifiers: Other: IMPRS035
DOI: 10.4230/OASIcs.GCB.2012.12
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Title: German Conference on Bioinformatics
Place of Event: Jena, Germany
Start-/End Date: 2012-09-20 - 2012-09-22

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Title: Proceedings of German Conference on Bioinformatics
Source Genre: Proceedings
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Publ. Info: Dagstuhl, Germany : Leibniz-Zentrum für Informatik
Pages: - Volume / Issue: - Sequence Number: - Start / End Page: 12 - 22 Identifier: -