1. Development of a fast and accurate method of 13C NMR chemical shift prediction
- Author
-
Blinov, Kirill A., Smurnyy, Yegor D., Churanova, Tatiana S., Elyashberg, Mikhail E., and Williams, Antony J.
- Subjects
- *
CHEMICALS , *ATOMS , *FUNCTIONAL groups , *ORGANIC chemistry - Abstract
Abstract: In this article we describe a fast and accurate method of 13C NMR chemical shift prediction. The high speed of chemical shift calculation described is achieved using a simple structure description scheme based on individual atoms rather than functional groups. The systematic choice of an appropriate encoding scheme and the usage of partial least squares regression on a large training set has resulted in a robust and fast algorithm. The approach provides accuracy comparable with other well known approaches but demonstrates accelerated calculation speeds of up to a thousand times faster. [Copyright &y& Elsevier]
- Published
- 2009
- Full Text
- View/download PDF