Novel methods of automated structure elucidation based on 13C NMR spectroscopy.

Meiler J, Köck M
Magn Reson Chem. 2004 42 (12): 1042-5

PMID: 15470690 · DOI:10.1002/mrc.1424

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.

Copyright 2004 John Wiley & Sons, Ltd.

MeSH Terms (7)

Algorithms Automation Carbon Carbon Isotopes Magnetic Resonance Spectroscopy Neural Networks (Computer) Organic Chemicals

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