Literature DB >> 11371077

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

K A Blinov1, M E Elyashberg, S G Molodtsov, A J Williams, E R Martirosian.   

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.

Entities:  

Year:  2001        PMID： 11371077     DOI： 10.1007/s002160100757

Source DB:  PubMed          Journal:  Fresenius J Anal Chem        ISSN： 0937-0633


  4 in total

1.  Blind trials of computer-assisted structure elucidation software.

Authors:  Arvin Moser; Mikhail E Elyashberg; Antony J Williams; Kirill A Blinov; Joseph C Dimartino
Journal:  J Cheminform       Date:  2012-02-09       Impact factor: 5.514

2.  Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream.

Authors:  Mikhail Elyashberg; Kirill Blinov; Sergey Molodtsov; Yegor Smurnyy; Antony J Williams; Tatiana Churanova
Journal:  J Cheminform       Date:  2009-03-17       Impact factor: 5.514

3.  Chemical graph generators.

Authors:  Mehmet Aziz Yirik; Christoph Steinbeck
Journal:  PLoS Comput Biol       Date:  2021-01-05       Impact factor: 4.475

4.  Database Independent Automated Structure Elucidation of Organic Molecules Based on IR, 1H NMR, 13C NMR, and MS Data.

Authors:  Matevž Pesek; Andraž Juvan; Jure Jakoš; Janez Košmrlj; Matija Marolt; Martin Gazvoda
Journal:  J Chem Inf Model       Date:  2020-12-30       Impact factor: 4.956
  4 in total

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