Advertisement

Fresenius' Journal of Analytical Chemistry

, Volume 369, Issue 7–8, pp 709–714 | Cite as

An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations

  • K. A. Blinov
  • M. E. Elyashberg
  • S. G. Molodtsov
  • A. J. Williams
  • E. R. Martirosian
Special issue paper

Abstract

A software program for the automated structure elucidation of complex organic molecules using an expert system and utilizing 2D homo- and heteronuclear correlation 1H, 13C and 15N NMR spectroscopy is described. The methodology is illustrated on the basis of the automated structure determination of strychnine and some other examples.

Keywords

Spectroscopy Organic Molecule Expert System Structure Determination Structure Elucidation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Copyright information

© Springer-Verlag Berlin Heidelberg 2001

Authors and Affiliations

  • K. A. Blinov
    • 1
  • M. E. Elyashberg
    • 2
  • S. G. Molodtsov
    • 3
  • A. J. Williams
    • 1
  • E. R. Martirosian
    • 2
  1. 1.Advanced Chemistry Development Inc., 90 Adelaide Street West, Suite 702, Toronto, ON, M5H 3V9 CanadaCA
  2. 2.All-Russian Research Institute of Organic Synthesis, 12 Radio Street, Moscow 107005, Russia e-mail: elyas@molspec.msk.ruRU
  3. 3.Novosibirsk Institute of Organic Chemistry, Siberian Branch of Russian Academy of Science, Lavrentiev Avenue 9, Novosibirsk 630090, RussiaRU

Personalised recommendations