PMID- 22509895
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20130610
LR  - 20120906
IS  - 1556-4029 (Electronic)
IS  - 0022-1198 (Linking)
VI  - 57
IP  - 5
DP  - 2012 Sep
TI  - Comparative analysis of the chemical profiles of 
      3,4-methylenedioxymethamphetamine based on comprehensive two-dimensional gas 
      chromatography-time-of-flight mass spectrometry (GC x GC-TOFMS).
PG  - 1181-9
LID - 10.1111/j.1556-4029.2012.02137.x [doi]
AB  - 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 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.
CI  - (c) 2012 American Academy of Forensic Sciences.
FAU - Schaffer, Marion
AU  - Schaffer M
AD  - Joint Mass Spectrometry Center, Cooperation Group Analysis of Complex Molecular 
      Systems, Helmholtz Zentrum Munchen, Neuherberg, Germany. 
      marion.schaeffer@helmholtz-muenchen.de
FAU - Groger, Thomas
AU  - Groger T
FAU - Putz, Michael
AU  - Putz M
FAU - Dieckmann, Susanne
AU  - Dieckmann S
FAU - Zimmermann, Ralf
AU  - Zimmermann R
LA  - eng
PT  - Journal Article
PT  - Research Support, Non-U.S. Gov't
DEP - 20120417
PL  - United States
TA  - J Forensic Sci
JT  - Journal of forensic sciences
JID - 0375370
EDAT- 2012/04/19 06:00
MHDA- 2012/04/19 06:01
CRDT- 2012/04/19 06:00
PHST- 2012/04/19 06:00 [entrez]
PHST- 2012/04/19 06:00 [pubmed]
PHST- 2012/04/19 06:01 [medline]
AID - 10.1111/j.1556-4029.2012.02137.x [doi]
PST - ppublish
SO  - J Forensic Sci. 2012 Sep;57(5):1181-9. doi: 10.1111/j.1556-4029.2012.02137.x. 
      Epub 2012 Apr 17.