Computer-Assisted Structure Elucidation CASE

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. 

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... 

Computer-assisted Structure Elucidation (CASE) Applications Employing 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. 

Computer-Assisted Structure Elucidation (CASE) is a paradigm that covers techniques and computer programs for the elucidation of structures with rule-based systems. 

Chemical shift prediction. Computer-assisted structure elucidation, CASE programs. Alkaloids, Natural products. Structure elucidation... 

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