Computed-Assisted Structure Elucidation

P7] N.A. B. Gray, Computer-Assisted Structure Elucidation, Wiley, New York, 1986. 

However, better use of spectral information for more rapid elucidation of the structure of a reaction product, or of a natural product that has just been isolated, requires the use of computer-assisted structure elucidation (CASE) systems. The CASE systems that exist now are far away from being routinely used by the bench chemist. More work has to go into their development. 

Warr WA (1993) Computer-assisted structure elucidation. Anal Chem 65 1045A 1087A... 

CASE (computer-assisted structure elucidation) programs. ... 

Christie, B. D. Munk, M. E. "Computer-assisted Structure Elucidation Using 2-Dimensional NMR Data", 190th ACS National Meeting, Chicago, IL (1985). 

D. H. Smith, ed., Computer-Assisted Structure Elucidation, ACS Symposium Series, American Chemical Society, Washington DC, 1977. 

Diallo, M. S., Simpson, A., Gassman, R, Faulon, J. L., Johnson, J. H., Jr., Godard, W. A., Ill, and Hatcher, P. G. (2003). 3-D structural modeling of humic acids through experimental characterization, computer assisted structure elucidation and atomic simulations. I. Chelsea soil humic acid. Environ. Sci. Technol. 37,1783-1793. 

Gray, N.A.B. (1986). Computer-assisted structure elucidation, Wiley, New York and London. 

A 2004 review outlines the developments in computer-assisted structure elucidation (CASE) between 1999 and 2004.114 Elyashberg et al. have recently reviewed the current state-of-the-art in the field of CASE and structure... 

Diallo M.S. et al., Molecular modeling of Chelsea humic acid A hierarchical approach based on experimental characterization, computer-assisted structure elucidation, and atomistic simulations,Abstr. Pap. Am. Chem. Soc., 219,115-ENVR., 2000. 

Computer-assisted Structure Elucidation (CASE) Applications Employing Chemical Shift Correlation Data... 

There have been very few reports of the combined use of computer-assisted structure elucidation methods that have employed any form of data, whether direct or long-range correlation. Two papers appeared in 1999, the first by Kock, Junker, and Lindel [43]. These authors compared the application of computer-assisted structure elucidation methods to the alkaloid oroidin (3) with and without the inclusion of chemical shift correlation data. The tabulated results obtained for oroidin and reported in the study are quite interesting in terms of the impact of the availability of chemical shift correlation data. 

Much of the research and development on computer-assisted structure elucidation (CASE) has been reported in recent decades. The key problem with CASE is that the system should integrate different pieces of information from multiple spectra (such as one- and two-dimensional H, C NMR spectra, IR spectra, and mass spectroscopy spectra), filter redundant information, generate a reasonable number of structural candidates, verify the candidates, and eventually suggest the best structure(s) for the chemist. 

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