Developments in NMR chemical shift rediction and utilization of user databases to improve possibilities for structure elucidation.

Antony J. Williams, Vladimir Shilay, Dmitry Mityushev
ACS National Meeting, August 1998, Boston, Massachusetts

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. Please feel free to view this PowerPoint presentation as a web site or download it as a 774 KB zip file.