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Metabolites 2013, 3(2), 506-516; doi:10.3390/metabo3020506
Article

Molecular Formula Identification with SIRIUS

,
 and
*
Lehrstuhl für Bioinformatik, Friedrich-Schiller-Universität Jena, Ernst-Abbe-Platz 2, 07743 Jena, Germany
* Author to whom correspondence should be addressed.
Received: 8 April 2013 / Revised: 3 June 2013 / Accepted: 4 June 2013 / Published: 13 June 2013
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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.
Keywords: CASMI; mass spectrometry; small molecules; SIRIUS; molecular formula identification; isotope patterns; fragmentation patterns CASMI; mass spectrometry; small molecules; SIRIUS; molecular formula identification; isotope patterns; fragmentation patterns
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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Dührkop, K.; Scheubert, K.; Böcker, S. Molecular Formula Identification with SIRIUS. Metabolites 2013, 3, 506-516.

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