Exploratory analysis for the automated identification of amphetamines from vapour-phase FTIR spectra

An exploratory analysis was performed in order to evaluate the feasibility of building an expert system automating the identification of the basic skeleton of amphetamines necessary in the investigation of drugs of abuse for epidemiological, clinical, and forensic purposes. Emphasis was placed on the selection of the sample preparation and data processing techniques yielding the best differentiation and recognition of the structural patterns of amphetamines. Discrimination between amphetamine analogues and nonamphetamines has been put in evidence. More accurate discrimination among amphetamine analogues according to substitution patterns was obtained with spectra of amphetamine analogues, rather than with those of their HFB-derivatives. The automated recognition of substitution patterns influencing the intensity of the pharmacological activity seems also feasible, especially in the case of the ring nonsubstituted amphetamines.