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DOI: 10.4230/OASIcs.GCB.2012.12
URN: urn:nbn:de:0030-drops-37146
URL: http://drops.dagstuhl.de/opus/volltexte/2012/3714/
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Hufsky, Franziska ; Böcker, Sebastian

Comparing Fragmentation Trees from Electron Impact Mass Spectra with Annotated Fragmentation Pathways

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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.

BibTeX - Entry

@InProceedings{hufsky_et_al:OASIcs:2012:3714,
  author =	{Franziska Hufsky and Sebastian B{\"o}cker},
  title =	{{Comparing Fragmentation Trees from Electron Impact Mass Spectra with Annotated Fragmentation Pathways}},
  booktitle =	{German Conference on Bioinformatics 2012},
  pages =	{12--22},
  series =	{OpenAccess Series in Informatics (OASIcs)},
  ISBN =	{978-3-939897-44-6},
  ISSN =	{2190-6807},
  year =	{2012},
  volume =	{26},
  editor =	{Sebastian B{\"o}cker and Franziska Hufsky and Kerstin Scheubert and Jana Schleicher and Stefan Schuster},
  publisher =	{Schloss Dagstuhl--Leibniz-Zentrum fuer Informatik},
  address =	{Dagstuhl, Germany},
  URL =		{http://drops.dagstuhl.de/opus/volltexte/2012/3714},
  URN =		{urn:nbn:de:0030-drops-37146},
  doi =		{http://dx.doi.org/10.4230/OASIcs.GCB.2012.12},
  annote =	{Keywords: metabolomics, GC-MS, computational mass spectrometry, fragmentation trees}
}

Keywords: metabolomics, GC-MS, computational mass spectrometry, fragmentation trees
Seminar: German Conference on Bioinformatics 2012
Issue Date: 2012
Date of publication: 13.09.2012


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