Novel methods of automated structure elucidation based on 13C NMR spectroscopy.
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.
Meiler
Jens
J
University of Washington, Box 357350, Seattle, Washington 98195, USA. jens@jens-mciler.de
Köck
Matthias
M
D000465:Algorithms; D001331:Automation / Q000379:methods*; D002244:Carbon / Q000737:chemistry; D002247:Carbon Isotopes / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D016571:Neural Networks, Computer; D009930:Organic Chemicals / Q000737:chemistry*
D002247:Carbon Isotopes; D009930:Organic Chemicals; D002244:Carbon