Abstract
This chapter will discuss the inherent value of databases containing many thousands of chemical structures with their assigned NMR spectra in terms of CASE-based structure elucidation. Such databases are valuable for characterizing newly isolated organic compounds since if the structure and spectra are already present in a database then identification can be successfully performed simply by searching the spectra against the database. Also, in those cases when the unknown is not contained within the library spectral searching can yield a set of structures similar to that under analysis and as a result spectral searching is also helpful for “dereplication”. Since structure elucidation is a complex logical-combinatorial process combining both factual and axiomatic knowledge, an advanced CASE expert system relies on a knowledgebase (KB) that contains both factual and axiomatic knowledge. This chapter will discuss the contributions of a knowledgebase to computer-assisted structure elucidation. The creation and content of the KB of the expert system ACD/Structure Elucidator is described in detail.
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