id: 06089150
dt: a
an: 06089150
au: Hufsky, Franziska; Böcker, Sebastian
ti: Comparing fragmentation trees from electron impact mass spectra with
    annotated fragmentation pathways.
so: Böcker, Sebastian (ed.) et al., German conference on bioinformatics 2012,
    GCB’12, September 19‒22, 2012, Jena, Germany. Selected papers based
    on the presentations at the conference. Wadern: Schloss Dagstuhl ‒
    Leibniz Zentrum für Informatik (ISBN 978-3-939897-44-6). OASIcs ‒
    OpenAccess Series in Informatics 26, 12-22, electronic only (2012).
py: 2012
pu: Wadern: Schloss Dagstuhl ‒ Leibniz Zentrum für Informatik
la: EN
cc: 
ut: metabolomics; GC-MS; computational mass spectrometry; fragmentation trees
ci: 
li: doi:10.4230/OASIcs.GCB.2012.12
ab: Summary: 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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