title: Computer-aided screening for hallucinogenic and stimulant amphetamines with gas chromatography-Fourier transform infrared spectroscopy (GC-FTIR).
abstract: An expert system applied as a screening test for amphetamine analogues found in recreational-drug exhibits (tablets or powders) is described. The knowledge base defining the reference Fourier transform infrared spectroscopic (FTIR) spectral patterns has been built according to criteria encompassing toxicological, pharmacological, and neurochemical aspects. The class identity of a compound is determined within seconds using soft independent modeling of class analogy (SIMCA). The predictive value of the system, as assessed at a testing accuracy of 95%, is expressed by a total correct classification rate of 93.93% and by a 96.30% rate of true-positive amphetamines. The specificity and the selectivity of the screening test, evaluated by testing 159 toxicologically relevant compounds, are discussed, emphasizing the chemical and physical factors affecting these parameters. Medicinal amphetamines giving cross-reactions with traditional screening techniques produce a negative result. The specificity of the system characterizes the expert system as a highly sensitive, selective, fast, and user-friendly screening test that screens for amphetamines with prediction accuracy adequate for investigations in analytical toxicology.
authors.affiliation: Department of Physics, University of Galati, Str. Domneasca 47, 6200 Galati, Romania.
authors.forename: M
authors.initials: M
authors.lastname: Praisler
authors.forename: I
authors.initials: I
authors.lastname: Dirinck
authors.forename: J F
authors.initials: JF
authors.lastname: Van Bocxlaer
authors.forename: A P
authors.initials: AP
authors.lastname: De Leenheer
authors.forename: D L
authors.initials: DL
authors.lastname: Massart
mesh_terms: D000662:Amphetamines / Q000032:analysis*; D002849:Chromatography, Gas; D006213:Hallucinogens / Q000032:analysis*; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D000662:Amphetamines; D006213:Hallucinogens