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Metabolites 2013, 3(2), 506-516; doi:10.3390/metabo3020506
Article

Molecular Formula Identification with SIRIUS

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Received: 8 April 2013; in revised form: 3 June 2013 / Accepted: 4 June 2013 / Published: 13 June 2013
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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.
Keywords: CASMI; mass spectrometry; small molecules; SIRIUS; molecular formula identification; isotope patterns; fragmentation patterns CASMI; mass spectrometry; small molecules; SIRIUS; molecular formula identification; isotope patterns; fragmentation patterns
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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MDPI and ACS Style

Dührkop, K.; Scheubert, K.; Böcker, S. Molecular Formula Identification with SIRIUS. Metabolites 2013, 3, 506-516.

AMA Style

Dührkop K, Scheubert K, Böcker S. Molecular Formula Identification with SIRIUS. Metabolites. 2013; 3(2):506-516.

Chicago/Turabian Style

Dührkop, Kai; Scheubert, Kerstin; Böcker, Sebastian. 2013. "Molecular Formula Identification with SIRIUS." Metabolites 3, no. 2: 506-516.


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