Issue 10, 2011
From the journal:

Analytical Methods

Organic impurities, stable isotopes, or both: A comparison of instrumental and pattern recognition techniques for the profiling of 3,4-methylenedioxymethamphetamine†

Hilary A. S. Buchanan,a   William J. Kerr,b   Wolfram Meier-Augensteincd  and  Niamh Nic Daéid*a  

* Corresponding authors

a Centre for Forensic Science, University of Strathclyde, 204 George Street, Glasgow
E-mail: n.nicdaeid@strath.ac.uk
Fax: +44-141-548-2532
Tel: +44-141-548-4700

b WestCHEM, Department of Pure & Applied Chemistry, University of Strathclyde, 295 Cathedral Street, Glasgow

c Scottish Crop Research Institute, Invergowrie, Dundee

d Centre for Anatomy & Human Identification, University of Dundee, Dundee

Abstract

In this study, we precisely synthesised 61 3,4-methylenedioxymethamphetamine hydrochloride (MDMA.HCl) samples. The synthetic route, reaction conditions, and batch of starting material used were carefully controlled in order to facilitate the assessment of the sample linkage abilities of: (1) GCMS organic impurity profiling using different sets of target impurities recommended from the published literature, and (2) stable isotope ratio mass spectrometry (IRMS) for δ13C, δ15N, δ2H, and δ18O-values. For GCMS analysis, we utilised the extraction parameters, instrumental conditions, and data analysis techniques recently published. In addition to this, we analysed all MDMA.HCl samples by IRMS for their 13C, 15N, 2H, and 18O isotopic composition. The resulting data sets were subjected to hierarchical cluster analysis, principal component analysis, and discriminant analysis to identify which type of measurement (i.e.GCMS, IRMS, or both), which set of target impurities for GCMS, and which data pre-treatment method offers meaningful discrimination of the samples according to batch of starting material used, synthetic route used, or both. For our data set, discriminant analysis using a combination of the IRMS data and GCMS data (‘Van Deursen’ impurities pre-treated with the fourth root method) provided the most accurate discrimination of the MDMA.HCl samples. Principal component analysis had the second highest success rate, and hierarchical cluster analysis had only limited success at producing meaningful discrimination of the samples into their known groupings.

Graphical abstract: Organic impurities, stable isotopes, or both: A comparison of instrumental and pattern recognition techniques for the profiling of 3,4-methylenedioxymethamphetamine

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Article information

DOI
https://doi.org/10.1039/C1AY05088E
Article type
Paper
Submitted
18 Feb 2011
Accepted
13 Jul 2011
First published
25 Aug 2011

Anal. Methods, 2011,3, 2279-2288

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Organic impurities, stable isotopes, or both: A comparison of instrumental and pattern recognition techniques for the profiling of 3,4-methylenedioxymethamphetamine

H. A. S. Buchanan, W. J. Kerr, W. Meier-Augenstein and N. N. Daéid, Anal. Methods, 2011, 3, 2279 DOI: 10.1039/C1AY05088E

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