title: Validation of structural proposals by substructure analysis and 13C NMR chemical shift prediction.
abstract: The 2D NMR-guided computer program COCON can be extremely valuable for the constitutional analysis of unknown compounds, if its results are evaluated by neural network-assisted 13C NMR chemical shift and substructure analyses. As instructive examples, data sets of four differently complex marine natural products were thoroughly investigated. As a significant step towards a true automated structure elucidation, it is shown that the primary COCON output can be safely diminished to less than 1% of its original size without losing the correct structural proposal.
authors.affiliation: Alfred-Wegener-Institut für Polar- und Meeresforschung, Am Handelshafen 12, D-27570 Bremerhaven, Germany.
authors.forename: Jens
authors.initials: J
authors.lastname: Meiler
authors.forename: Erdogan
authors.initials: E
authors.lastname: Sanli
authors.forename: Jochen
authors.initials: J
authors.lastname: Junker
authors.forename: Reinhard
authors.initials: R
authors.lastname: Meusinger
authors.forename: Thomas
authors.initials: T
authors.lastname: Lindel
authors.forename: Martin
authors.initials: M
authors.lastname: Will
authors.forename: Walter
authors.initials: W
authors.lastname: Maier
authors.forename: Matthias
authors.initials: M
authors.lastname: Köck