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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)

Authors

  • Marion Schäffer M.Sc.,

    1. Joint Mass Spectrometry Center, Cooperation Group Analysis of Complex Molecular Systems, Helmholtz Zentrum München, Ingolstädter Landstraße 1, 85764 Neuherberg, Germany.
    2. Joint Mass Spectrometry Center, Chair of Analytical Chemistry, Institute of Chemistry, University of Rostock, Dr.-Lorentz-Weg 1, 18051 Rostock, Germany.
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  • Thomas Gröger M.Sc.,

    1. Joint Mass Spectrometry Center, Cooperation Group Analysis of Complex Molecular Systems, Helmholtz Zentrum München, Ingolstädter Landstraße 1, 85764 Neuherberg, Germany.
    2. Joint Mass Spectrometry Center, Chair of Analytical Chemistry, Institute of Chemistry, University of Rostock, Dr.-Lorentz-Weg 1, 18051 Rostock, Germany.
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  • Michael Pütz Dipl.-Chem.,

    1. Bundeskriminalamt – Federal Criminal Police Office, Forensic Science Institute, KT 34 Toxicology, Äppelallee 45, 65203 Wiesbaden, Germany.
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  • Susanne Dieckmann Dipl.-Chem.,

    1. Bundeskriminalamt – Federal Criminal Police Office, Forensic Science Institute, KT 34 Toxicology, Äppelallee 45, 65203 Wiesbaden, Germany.
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  • Ralf Zimmermann Ph.D.

    1. Joint Mass Spectrometry Center, Cooperation Group Analysis of Complex Molecular Systems, Helmholtz Zentrum München, Ingolstädter Landstraße 1, 85764 Neuherberg, Germany.
    2. Joint Mass Spectrometry Center, Chair of Analytical Chemistry, Institute of Chemistry, University of Rostock, Dr.-Lorentz-Weg 1, 18051 Rostock, Germany.
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  • Presented in part at the 34th International Symposium on Capillary Chromatography (ISCC) and 7th GC × GC Symposium, May 30–June 4, 2010, in Riva Del Garda, Italy.

Additional information and reprint requests:
Marion Schäffer, M.Sc.
Comprehensive Molecular Analytics
Helmholtz Zentrum München
Ingolstädter Landstraße 1
85764 Neuherberg
Germany
E-mail: marion.schaeffer@helmholtz-muenchen.de

Abstract

Abstract:  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 chromatography–time-of-flight mass spectrometry (GC × 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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