Curr. Opin. Drug Discovery Dev. 2000; 3: 298-305

Recent Advances in NMR Prediction and Automated Structure Elucidation Software

Antony J. Williams

Abstract

Nuclear Magnetic Resonance is now routinely accessible to synthetic chemists. The generation of high quality NMR data, even including multi-dimensional experiments, is no longer the rate-limiting step. Rather, the analysis of the data has become the primary hurdle for the chemist as it has been for the skilled spectroscopist for many years. Both personal computer and web-based software tools are now available for the estimation and prediction of NMR spectra based on a structural input and the dream solution of automated structural elucidation based on spectral input is also becoming increasingly available. These tools offer to both the skilled and non-skilled NMR experimentalist much-needed assistance in interpreting the data.