Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy

Comprehensive comparison of in silico MS/MS fragmentation tools of the CASMI contest: database boosting is needed to achieve 93% accuracy

Abstract In mass spectrometry-based untargeted metabolomics, rarely more than 30% of the compounds are identified. Without the true identity of these molecules it is impossible to draw conclusions about the biological mechanisms, pathway relationships and provenance of compounds. The only way at pre...

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Bibliographic Details
Main Authors: Ivana Blaženović, Tobias Kind, Hrvoje Torbašinović, Slobodan Obrenović, Sajjan S. Mehta, Hiroshi Tsugawa, Tobias Wermuth, Nicolas Schauer, Martina Jahn, Rebekka Biedendieck, Dieter Jahn, Oliver Fiehn
Format: Article
Language:English
Published: BMC 2017-05-01
Series:Journal of Cheminformatics
Subjects:
Compound identification
Mass spectrometry
Structure elucidation
In silico fragmentation
MS/MS
Metabolomics
Online Access:http://link.springer.com/article/10.1186/s13321-017-0219-x

Internet

http://link.springer.com/article/10.1186/s13321-017-0219-x

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