April 2000. ENC 2000, Monterey, California

Recent Developments in Chemical Shift Prediction and Automated Elucidation

Antony Williams, Mikhail Elyashberg, Kirill Blinov and Eduard Martirosian

Software tools for the prediction of NMR chemical shifts have varied from standard tables of increments through basic rule sets and to the "black-box" approaches of software packages.

Here we present an overview of our successful development of NMR prediction algorithms, based on a fragment approach, which have been applied to H1, C13, F19 and P31 nuclei. These algorithms can utilize databases of molecular structures and assignments entered by the user and then used in the prediction of chemical shifts for "new" structures. In this process we will also show how such databases of NMR data can also be used in the structure elucidation process to obtain suggested molecular structures or fragments from a table of chemical shifts.

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