Aided Structure Elucidation Strategies

FIGURE 3 Depiction of the heuristic search procedure which employs spectral information to reduce the solution space of structures to one or several solutions. 

The same situation obtains when the solution space is formed by candidate structures generated from any preliminary known information, e.g., an empirical formula. With any increase in the number of atoms in 

It is obvious that any available spectral information can constrain the generation of an enormous number of structures, but its fuz2y character will greatly complicate the problem. Note that generators are created mostly for a simple enumeration of chemical structures. Therefore, they produce a crisp set of crisp structures. Each such structure is correlated to spectral information of a fuzzy nature. 

The overlapping problem does not arise in the CHEMICS system. At the heart of this system is a small data base formed of basic units called components, such as the chemical groups —CH, CH2, NH and their 

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

For compounds prepared in mixtures, the identification of the active compound(s) from these mixtures is approached in various ways. Methods comprise identification by analytical means, iterative or noniterative strategies, as well as the generation of indexed libraries, or elucidation of the structure by the aid of so-called "tags" that encode for the single building blocks and the synthetic history. 

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