FEATURE-SELECTION FOR IDENTIFICATION OF SUBSTITUTED BENZENES FROM INFRARED-SPECTRA

Any coupling of a spectroscopic detection technique to chromatography for the analysis of complex mixtures inevitably leads to a tremendous bulk of collected data and here gas chromatography/infrared spectrosco py is no exception. To deal with the large amount of data produced, we already demonstrated computer methods that select certain spectra for m the data set as being more interesting for the analysis at hand, and focussed attention on the interpretation of those spectra. In this pa per, we report an extension of this work that includes automatic deter mination of proper ranges of frequencies within which characteristic p atterns of absorbances for a given functional group will be found. Pat terns of absorbances in those correlated regions are used to describe a functionality for selective reduction of infrared data. The method w as successfully applied to substituted benzene compounds.