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Schäffer, M. ; Gröger, T. ; Pütz, M.* ; Dieckmann, S.* ; Zimmermann, R.

Comparative analysis of the chemical profiles of 3,4-methylenedioxymethamphetamine based on comprehensive two-dimensional Gas Chromatography-Time-of-Flight Mass Spectrometry (GC × GC-TOFMS).

J. Forensic Sci. 57, 1181-1189 (2012)

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The chemical profiling of illicit drugs is an important analytical tool to support the work of investigating and law enforcement authorities. In our work, comprehensive two-dimensional gas chromatographytime-of-flight mass spectrometry (GC X GC-TOFMS) combined with nontargeted, pixel-based data analysis was adapted for the chemical profiling of 3,4-methylenedioxymethamphetamine (MDMA). The validity and benefit of this approach was evaluated by analyzing a well-investigated set of MDMA samples. Samples were prepared according to a harmonized extraction protocol to ensure the comparability of the chemical signatures. The nontargeted approach comprises preprocessing followed by analysis of variances as a fast filter algorithm for selection of a variable subset followed by partial least squares discriminant analysis for reduction to promising marker compounds for discrimination of the samples according to their chemical profile. Forty-seven potential marker compounds were determined, covering most of the target impurities known from the harmonized one-dimensional profiling as well as other compounds not previously elucidated.

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