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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)
Publ. Version/Full Text Volltext DOI PMC
Open Access Green as soon as Postprint is submitted to ZB.
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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Publication type Article: Journal article
Document type Scientific Article
Corresponding Author
Keywords Forensic Science ; Ecstasy ; 3 ; 4-methylenedioxymethamphetamine ; Synthetic Drugs ; Chemical Profiling ; Impurities ; Comprehensive Two-dimensional Gas Chromatography-time-of-flight Mass Spectrometry ; Nontargeted Chemometric Analysis; MDMA TABLETS; SEPARATION DATA; SAMPLES; CHEMOMETRICS; OPTIMIZATION; SASSAFRAS; EXTRACTS; ECSTASY; RATIO
ISSN (print) / ISBN 0022-1198
e-ISSN 1556-4029
Journal Journal of Forensic Sciences
Quellenangaben Volume: 57, Issue: 5, Pages: 1181-1189 Article Number: , Supplement: ,
Publisher Wiley
Non-patent literature Publications
Reviewing status Peer reviewed
Institute(s) Cooperation Group Comprehensive Molecular Analytics (CMA)