EXPERT SYSTEM BASED ON PRINCIPAL COMPONENTS-ANALYSIS FOR THE IDENTIFICATION OF MOLECULAR-STRUCTURES FROM VAPOR-PHASE INFRARED-SPECTRA .2. IDENTIFICATION OF CARBONYL-CONTAINING FUNCTIONALITIES

Principal components analysis (PCA) has been used to develop a set of rules for an expert system that can distinguish compounds containing at least one carbonyl functionality from other compounds, based on the compound's vapor-phase infrared spectrum. Further rules have been developed that can subsequently be used to subclassify the carbonyl compound as an acid, ester, aldehyde, or ketone. Trials using the first rule show that the expert system correctly determines whether or not a compound contains a carbonyl functionality 98% of the time. Once a compound has been determined to contain a carbonyl group, the expert system correctly subclassifies the compound as a carboxylic acid, ester, aldehyde, or ketone in 96% of our trials.