Evaluation of Hitlists from IR Library Searches by the Concept of Maximum Common Substructures

Hitlists from spectral similarity searches with IR spectra are used to generate lists of substructures that are characteristic for the structures of the unknowns. The applied method searches for maximum common substructures in all pairs of hitlits structures and ranks these substructures by a newly defined criterion. Examples demonstrate the advantage of the new ranking criterion as well as potentials and limits of the method.