Molecular Formula Identification with SIRIUS

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 SIRIU...

Descripción completa

Detalles Bibliográficos
Autores principales: Dührkop, Kai, Scheubert, Kerstin, Böcker, Sebastian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2013
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3901276/
https://www.ncbi.nlm.nih.gov/pubmed/24958003
http://dx.doi.org/10.3390/metabo3020506
Descripción
Sumario: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.

Ejemplares similares