Ontology highlight
ABSTRACT:
SUBMITTER: Meringer M
PROVIDER: S-EPMC3901272 | biostudies-literature | 2013
REPOSITORIES: biostudies-literature
Meringer Markus M Schymanski Emma L EL
Metabolites 20130528 2
This paper details the MOLGEN entries for the 2012 CASMI contest for small molecule identification to demonstrate structure elucidation using structure generation approaches. Different MOLGEN programs were used for different categories, including MOLGEN-MS/MS for Category 1, MOLGEN 3.5 and 5.0 for Category 2 and MOLGEN-MS for Categories 3 and 4. A greater focus is given to Categories 1 and 2, as most CASMI participants entered these categories. The settings used and the reasons behind them are d ...[more]