Novel methods of automated structure elucidation based on13C NMR spectroscopy

Meiler, Jens and Köck, Matthias ;

Contact

mkoeck [ at ] awi-bremerhaven.de

Abstract

Three new approaches for automated structure elucidations of organic molecules using NMR spectroscopic data were introduced recently. These approaches apply a neural network 13C NMR chemical shift prediction method to rank the results of structure generators by their agreement of the predicted and experimental chemical shifts. These three existing implementations are compared using realistic example molecules. The applicability and reliability of such approaches is addressed.

Item Type

Article

Authors

Meiler, Jens and Köck, Matthias ;

Divisions

AWI Organizations > Biosciences > Ecological Chemistry

Programs

Helmholtz Research Programs > MARCOPOLI (2004-2008) > CO-MARCOPOLI
Helmholtz Research Programs > MARCOPOLI (2004-2008) > CO3-Chemical Interactions - ecological function and effects

Publication Status

Published

Eprint ID

11420

DOI https://www.doi.org/10.1002/mrc.1424

Cite as

Meiler, J. and Köck, M. (2004): Novel methods of automated structure elucidation based on13C NMR spectroscopy , Magnetic Resonance in Chemistry, 42 (12), pp. 1042-1045 . doi: https://www.doi.org/10.1002/mrc.1424

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