A Novel Strategy for Computer-Aided Structure Elucidation

A NOVEL STRATEGY FOR COMPUTER-AIDED STRUCTURE ELUCIDATION 

Our efforts have been directed toward the development of a new strategy for the construction of a CASE system that incorporates both treatments of the uncertainty inherent in the inverse problem. The uncertainties arise from the combinatorial explosion and the fuzzy character of the spectral information. It is clear that the process of structure elucidation must start from preliminary information considered more or less certain. This information is necessary to constrain the number of candidate structures within the solution space otherwise, this number will be infinite. In more general terms, each piece of information may serve as a constraint on the number of possible candidate structures. It is very 

it is accepted that the basic elements forming the structure are atoms (vertices of graphs). Each atom has its own attributes i.e., the vertices are colored (here the term labeled may also be used) to represent these attributes. The attributes characterize different aspects and features of the atom within chemical structures. Practically, the input spectral information is transformed into these attributes, with the latter guiding the generation process toward the correct solution(s). The atom attributes may be classified as follows  

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IV. A NOVEL STRATEGY FOR COMPUTER-AIDED STRUCTURE ELUCIDATION... 

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