![]() ![]() CASE programs allow the spectroscopist not only to determine structures from spectroscopic data but also to study the dependence of the proposed structure on changes to the set of axioms. These algorithms can be considered as “logic machines” capable of deriving all plausible structures from a set of structural constraints or “axioms”, defined by the spectroscopic data and associated chemical information or prior knowledge. Computer-assisted structure elucidation (CASE) using a combination of 1D and 2D NMR data has been available for a number of years.
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