Application of two-dimensional gas chromatography combined with pixel-based chemometric processing for the chemical profiling of illicit drug samples
Application of two-dimensional gas chromatography combined with pixel-based chemometric processing for the chemical profiling of illicit drug samples
复制标题
DOI：
10.1016/j.chroma.2008.05.028
复制
发表时间：
2008-07-18
影响因子：
4.1
通讯作者：
Zimmermann, R.
中科院分区：
文献类型：
--
作者：
Groeger, Th.;Schaeffer, M.;Zimmermann, R.
非法药物的化学特征分析是一个复杂的过程。结果受到许多不同因素的影响，如样本量，样本处理条件，所用的分析技术以及所应用的统计数据。在这个概念验证的研究，这是与德国联邦刑事警察局（Bundeskriminalamt，BKA）合作完成的，全面的二维（2D）气相色谱（GC x GC）结合像素为基础的化学计量学数据处理方法的适应性得到了证明。提取海洛因和大麻样品，并使用GC x GC-TOF-MS（飞行时间质谱法）和GC x GC-FID（火焰离子化检测）进行分析。然后使用获得的二阶数据来识别可能的标记化合物，以根据其化学特征区分样品。基于像素的化学计量学过程包括预处理步骤（背景校正、色谱图对齐和归一化），然后是适应性的分层聚类以识别化学相似的样品，最后是基于所发现的聚类的Fisher准则的后续计算以识别有希望的标记化合物。将基于像素的数据分析结果与大麻的有限峰值研究和海洛因化学特征分析的既定标准方法进行了比较。(c)2008年由Elsevier B. V.出版。
The chemical profiling of illicit drugs is a complex process. The results are affected by many different factors such as sample size, the sample processing conditions, the used analytical technique as well as the statistics that are applied. Within this proof-of-concept study, which was done in cooperation with the German Federal Criminal Police Office (Bundeskriminalamt, BKA), the adaptability of comprehensive two-dimensional (2D) gas chromatography (GC x GC) combined with a pixel-based chemometric data processing method is demonstrated. Samples of heroin and cannabis are extracted and analyzed with GC x GC-TOF-MS (time-of-flight mass spectrometry) and GC x GC-FID (flame ionization detection). The obtained second-order data are then used to identify possible marker compounds for the discrimination of the samples according to their chemical profile. The pixel-based chemometric process includes preprocessing steps (background correction, alignment of chromatograms and normalization) followed by an adaptation of hierarchical clustering to identify chemically similar samples, and finally a subsequent calculation of Fisher criterion based on the found clustering in order to identify promising marker compounds. The results of the pixel-based data analysis are compared to a limited peak-based study for cannabis and to a well-established standard method for the chemical profiling of heroin. (c) 2008 Published by Elsevier B.V.