title: Screening experiments of ecstasy street samples using near infrared spectroscopy.
abstract: Twelve different sets of confiscated ecstasy samples were analysed applying both near infrared spectroscopy in reflectance mode (1100-2500 nm) and high-performance liquid chromatography (HPLC). The sets showed a large variance in composition. A calibration data set was generated based on the theory of factorial designs. It contained 221 N-methyl-3,4-methylenedioxyamphetamine (MDMA) samples, 167 N-ethyl-3,4-methylenedioxyamphetamine (MDE), 111 amphetamine and 106 samples without a controlled substance, which will be called placebo samples thereafter. From this data set, PLS-1 models were calculated and were successfully applied for validation of various external laboratory test sets. The transferability of these results to confiscated tablets is demonstrated here. It is shown that differentiation into placebo, amphetamine and ecstasy samples is possible. Analysis of intact tablets is practicable. However, more reliable results are obtained from pulverised samples. This is due to ill-defined production procedures. The use of mathematically pretreated spectra improves the prediction quality of all the PLS-1 models studied. It is possible to improve discrimination between MDE and MDMA with the help of a second model based on raw spectra. Alternative strategies are briefly discussed.
authors.affiliation: Pharmaceutical Institute, University of Tübingen, Germany.
authors.forename: N
authors.initials: N
authors.lastname: Sondermann
authors.forename: K A
authors.initials: KA
authors.lastname: Kovar
mesh_terms: D000662:Amphetamines / Q000032:analysis / Q000737:chemistry; D002138:Calibration; D000697:Central Nervous System Stimulants / Q000032:analysis / Q000737:chemistry; D002851:Chromatography, High Pressure Liquid / Q000379:methods; D005163:Factor Analysis, Statistical; D005554:Forensic Medicine; D006213:Hallucinogens / Q000032:analysis* / Q000737:chemistry; D006801:Humans; D008403:Mass Screening / Q000379:methods*; D018817:N-Methyl-3,4-methylenedioxyamphetamine / Q000032:analysis* / Q000737:chemistry; D011237:Predictive Value of Tests; D012044:Regression Analysis; D015203:Reproducibility of Results; D019265:Spectroscopy, Near-Infrared / Q000379:methods*; D013607:Tablets / Q000737:chemistry
chemical_list: D000662:Amphetamines; D000697:Central Nervous System Stimulants; D006213:Hallucinogens; D013607:Tablets; D018817:N-Methyl-3,4-methylenedioxyamphetamine