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Fig. 1 | Journal of Cheminformatics

Fig. 1

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

Fig. 1

Structure elucidation workflow of small molecules. a In silico fragmentation can be used to identify and rank unknown MS/MS spectra by matching theoretical fragments to experimental MS/MS spectra. b The voting/consensus combines the output of multiple in silico fragmentation tools, uses compound and MS/MS databases lookups to further boost compound ranks

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Journal of Cheminformatics

ISSN: 1758-2946

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