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Molecular Formula Identification with SIRIUS

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Author(s): Kai Dührkop | Kerstin Scheubert | Sebastian Böcker

Journal: Metabolites
ISSN 2218-1989

Volume: 3;
Issue: 2;
Start page: 506;
Date: 2013;
Original page

Keywords: CASMI | mass spectrometry | small molecules | SIRIUS | molecular formula identification | isotope patterns | fragmentation patterns

ABSTRACT
We present results of the SIRIUS2 submission to the 2012 CASMI contest. Only results for Category 1 (molecular formula identification) were submitted. The SIRIUS method and the parameters used are briefly described, followed by detailed analysis of the results and a discussion of cases where SIRIUS2 was unable to come up with the correct molecular formula. SIRIUS2 returns consistently high quality results, with the exception of fragmentation pattern analysis of time-of-flight data. We then discuss possibilities for further improving SIRIUS2 in the future.
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