%0 Journal Article
%T Molecular Formula Identification with SIRIUS
%A Kai D¨¹hrkop
%A Kerstin Scheubert
%A Sebastian B£¿cker
%J Metabolites
%D 2013
%I MDPI AG
%R 10.3390/metabo3020506
%X We present results of the SIRIUS 2 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 SIRIUS 2 was unable to come up with the correct molecular formula. SIRIUS 2 returns consistently high quality results, with the exception of fragmentation pattern analysis of time-of-flight data. We then discuss possibilities for further improving SIRIUS 2 in the future.
%K CASMI
%K mass spectrometry
%K small molecules
%K SIRIUS
%K molecular formula identification
%K isotope patterns
%K fragmentation patterns
%U http://www.mdpi.com/2218-1989/3/2/506