Recent advances in NMR prediction and automated structure elucidation software.
- PubMed: 19649862
Abstract
Nuclear magnetic resonance is now routinely accessible to synthetic chemists. The generation of high quality NMR data including multidimensional experiments is no longer a 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 data interpretation.
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