Automatic structure identification steps

We are developing an expert system to automate the first step of this process, the interpretation of molecular spectra and identification of substructures present in the molecule. The automatic interpretation of spectra would by itself provide a useful tool for an organic chemist who may not be an expert spectroscopist. Also, reported algorithms for the assembly of candidate structures from known substructures, such as the GENOA program. (3-6) rely on the input of accurate and specific substructures in order to function correctly and efficiently. Identification of substructures is thus a logical starting point. 

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