Molecular Formula Identification with SIRIUS
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Updated: Apr 27, 2026

Identification of Fatty Acids in Bacillus cereus
Published on: December 5, 2016
Kai Dührkop1, Kerstin Scheubert2, Sebastian Böcker3
1Lehrstuhl für Bioinformatik, Friedrich-Schiller-Universität Jena, Ernst-Abbe-Platz 2, 07743 Jena, Germany. kai.duehrkop@uni-jena.de.
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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