title: Molecular Formula Identification with SIRIUS.
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.
authors: Lehrstuhl für Bioinformatik, Friedrich-Schiller-Universität Jena, Ernst-Abbe-Platz 2, 07743 Jena, Germany. kai.duehrkop@uni-jena.de.
authors: Kai
authors: K
authors: Dührkop
authors: Lehrstuhl für Bioinformatik, Friedrich-Schiller-Universität Jena, Ernst-Abbe-Platz 2, 07743 Jena, Germany. kerstin.scheubert@uni-jena.de.
authors: Kerstin
authors: K
authors: Scheubert
authors: Lehrstuhl für Bioinformatik, Friedrich-Schiller-Universität Jena, Ernst-Abbe-Platz 2, 07743 Jena, Germany. sebastian.boecker@uni-jena.de.
authors: Sebastian
authors: S
authors: Böcker