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.
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)*
Article first published online: 17 APR 2012
© 2012 American Academy of Forensic Sciences
Journal of Forensic Sciences
Volume 57, Issue 5, pages 1181–1189, September 2012
How to Cite
Schäffer, M., Gröger, T., Pütz, M., Dieckmann, S. and Zimmermann, R. (2012), 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). Journal of Forensic Sciences, 57: 1181–1189. doi: 10.1111/j.1556-4029.2012.02137.x
- Issue published online: 5 SEP 2012
- Article first published online: 17 APR 2012
- Received 8 April 2011; and in revised form 22 July 2011; accepted 30 July 2011.
- forensic science;
- synthetic drugs;
- chemical profiling;
- comprehensive two-dimensional gas chromatography–time-of-flight mass spectrometry;
- nontargeted chemometric analysis
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.