Joined knowledge- and signal processing for infrared spectrum interpretation Original Research Article

The successful application of the partial cross correlation approach that enhances the computerised processing of expert knowledge by band shape analysis instead of peak list analysis is demonstrated for a set of naphthalene containing compounds. A case study categorises the results into six groups. The frequency of the presence of the fragment under investigation was counted in the first hits to estimate the reliability of its determination. In the special case, i.e. for predestined fragments an ordinary substructure search was sufficient for this purpose. In the general case, a maximum common substructure method has been applied.