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

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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.

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Authors and Affiliations

  1. Advanced Chemistry Development Inc., 90 Adelaide Street West, Suite 702, Toronto, ON, M5H 3V9 Canada, , , , , , CA

    K. A. Blinov & A. J. Williams

  2. All-Russian Research Institute of Organic Synthesis, 12 Radio Street, Moscow 107005, Russia e-mail: elyas@molspec.msk.ru, , , , , , RU

    M. E. Elyashberg & E. R. Martirosian

  3. Novosibirsk Institute of Organic Chemistry, Siberian Branch of Russian Academy of Science, Lavrentiev Avenue 9, Novosibirsk 630090, Russia, , , , , , RU

    S. G. Molodtsov

Authors
  1. K. A. Blinov
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  2. M. E. Elyashberg
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  3. S. G. Molodtsov
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  4. A. J. Williams
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  5. E. R. Martirosian
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Received: 27 September 2000 / Revised: 29 January 2001 / Accepted: 2 February 2001

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Blinov, K., Elyashberg, M., Molodtsov, S. et al. An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations. Fresenius J Anal Chem 369, 709–714 (2001). https://doi.org/10.1007/s002160100757

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  • DOI: https://doi.org/10.1007/s002160100757

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