HIGHLIGHTS
- who: Andrew D. McEachran from the Oak Ridge Institute for Science and Education (ORISE) Research Participation Program, United States have published the Article: Linking in silico MS/MS spectra with chemistry data to improve identification of unknowns, in the Journal: (JOURNAL)
- how: This paper describes the generation en masse of predicted MS/MS spectra for the entirety of the the authors EPA's DSSTox database using competitive fragmentation modelling and a freely available open source tool CFM-ID.
SUMMARY
Empirically collected MS/MS data are scored against predicted spectra of a . . .
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