Molecular Formula Identification with SIRIUS

Metabolites

Kai Dührkop¹  Kerstin Scheubert¹ 

[1]Lehrstuhl für Bioinformatik, Friedrich-Schiller-Universität Jena, Ernst-Abbe-Platz 2, 07743 Jena, Germany

关键词: CASMI;    mass spectrometry;    small molecules;    SIRIUS;    molecular formula identification;    isotope patterns;    fragmentation patterns;   

DOI  :  10.3390/metabo3020506

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2013 by the authors; licensee MDPI, Basel, Switzerland.