Published in

American Chemical Society, Journal of Chemical Information and Modeling, 5(35), p. 924-928

DOI: 10.1021/ci00027a021

Links

Tools

Export citation

Search in Google Scholar

Neural Network Prediction of Carbon-13 NMR Chemical Shifts of Alkanes

Journal article published in 1995 by Daniel Svozil ORCID, Jiri Pospichal, Vladimir Kvasnicka
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

Full text: Unavailable

Green circle
Preprint: archiving allowed
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Orange circle
Postprint: archiving restricted
  • Must obtain written permission from Editor
  • Must not violate ACS ethical Guidelines
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

Three-layer feed-forward neural networks for the prediction of 13C NMR chemical shifts of alkanes through nine carbon atoms are used. Carbon atoms in alkanes are determined by 13 descriptors that correspond to the so-called embedding frequencies of rooted subtrees. These descriptors are equal to numbers of appearance of smaller structural skeletons composed of two through five carbon atoms. It is demonstrated that the used descriptors offer a very useful formal tool for the proper and adequate description of environment of carbon atoms in alkanes. Neural networks with different numbers of hidden neurons have been examined. Best results are given by the neural network composed of three hidden neurons. Simultaneous calculations carried out by the standard linear regression analysis are compared with our neural network calculations.