Elucidating ‘undecipherable’ chemical structures using computer-assisted structure elucidation approaches


Antony Williams, Royal Society of Chemistry, 904 Tamaras Circle, Wake Forest, NC-27587, USA. E-mail: tony27587@gmail.com


Structure elucidation using 2D NMR data and application of traditional methods of structure elucidation are known to fail for certain problems. In this work, it is shown that computer-assisted structure elucidation methods are capable of solving such problems. We conclude that it is now impossible to evaluate the capabilities of novel NMR experimental techniques in isolation from expert systems developed for processing fuzzy, incomplete and contradictory information obtained from 2D NMR spectra. Copyright © 2012 John Wiley & Sons, Ltd.