Published: Journal of Analytical Toxicology, ISSN 0146-4760, Volume 25, Number 1, January/February, pp. 45-56

M. Praisler[1], I. Dirinck[2], J.F. Van Bocxlaer[2], A.P. De Leenheer[2], and D.L. Massart[3]
[1]Department of Physics, University of Galati, Str. Domneasca 47, 6200 Galati, Romania; [2]Laboratory of Medical Biochemistry and Toxicology, Ghent University, Harelbekestraat 72, B-9000 Gent, Belgium; and [3]Laboratory of Pharmaceutical and Biomedical Analysis, Vrije Universiteit Brussel, Laarbeeklaan 103, B-1090 Brussels, Belgium

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.

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