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...

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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
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author Dührkop, Kai
Scheubert, Kerstin
Böcker, Sebastian
author_facet Dührkop, Kai
Scheubert, Kerstin
Böcker, Sebastian
author_sort Dührkop, Kai
collection PubMed
description 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.
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spelling pubmed-39012762014-05-27 Molecular Formula Identification with SIRIUS Dührkop, Kai Scheubert, Kerstin Böcker, Sebastian Metabolites Article 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. MDPI 2013-06-13 /pmc/articles/PMC3901276/ /pubmed/24958003 http://dx.doi.org/10.3390/metabo3020506 Text en © 2013 by the authors; licensee MDPI, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0/ This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
Dührkop, Kai
Scheubert, Kerstin
Böcker, Sebastian
Molecular Formula Identification with SIRIUS
title Molecular Formula Identification with SIRIUS
title_full Molecular Formula Identification with SIRIUS
title_fullStr Molecular Formula Identification with SIRIUS
title_full_unstemmed Molecular Formula Identification with SIRIUS
title_short Molecular Formula Identification with SIRIUS
title_sort molecular formula identification with sirius
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3901276/
https://www.ncbi.nlm.nih.gov/pubmed/24958003
http://dx.doi.org/10.3390/metabo3020506
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