title: 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).
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.
authors.affiliation: Joint Mass Spectrometry Center, Cooperation Group Analysis of Complex Molecular Systems, Helmholtz Zentrum München, Neuherberg, Germany. marion.schaeffer@helmholtz-muenchen.de
authors.forename: Marion
authors.initials: M
authors.lastname: Schäffer
authors.forename: Thomas
authors.initials: T
authors.lastname: Gröger
authors.forename: Michael
authors.initials: M
authors.lastname: Pütz
authors.forename: Susanne
authors.initials: S
authors.lastname: Dieckmann
authors.forename: Ralf
authors.initials: R
authors.lastname: Zimmermann