通过贝叶斯预测模型对苯丙胺化学特征进行法医比较

IF 2.3 4区 化学 Q1 SOCIAL WORK Journal of Chemometrics Pub Date : 2024-11-13 DOI:10.1002/cem.3630
Tuomas Korpinsalo, Juhana Rautavirta, Sami Huhtala, Tapani Reinikainen, Jukka Corander
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引用次数: 0

摘要

法医化学家经常采用统计分析方法来评估非法药物样本之间的相似程度。这种分析信息可以帮助揭示分销网络和制造实验室节点之间的联系。对于安非他明,比较一对样品的常规方法包括使用基于Pearson相关系数的不相似性测量,该系数是通过气相色谱-质谱法获得的化学剖面之间的计算结果。这种简单的(非)相似性度量已被证明能在合理的精度水平上区分具有共同起源(例如,同一生产批次)的对。然而,皮尔逊相关性未能捕捉到安非他明化学特征之间的相似性的所有相关概念。我们提出了一种新的法医药物比较统计方法,使用更复杂的统计建模方法来确定样品之间的相似性。我们表明,与基于相关性的方法相比,这可以提高性能。所提出的方法易于扩展,并且从化学和法医的角度都具有直观的解释,这支持在实践中广泛适用于非法药物分析。
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Forensic Comparison of Amphetamine Chemical Profiles by Bayesian Predictive Modelling

Forensic chemists frequently employ statistical profiling approaches to assess the degree of similarity between samples of illicit drugs. Such profiling information can help reveal connections between nodes in distribution networks and manufacturing laboratories. For amphetamine, the routine method of comparing a pair of samples includes the use of a dissimilarity measure based on the Pearson correlation coefficient calculated between their chemical profiles obtained through gas chromatography–mass spectrometry. This simple measure of (dis)similarity has been shown distinguish pairs sharing a common origin (e.g., same production batch) to a reasonable level of accuracy. However, Pearson correlation fails to capture all the relevant notions of similarity between chemical profiles of amphetamine. We present a new statistical method for forensic drug comparison that uses a more sophisticated statistical modelling approach to determine similarity between samples. We show that this leads to improved performance over the correlation-based approach. The proposed method is easily extendable and has an intuitive interpretation both from chemistry and forensic perspectives, which supports wide applicability to illicit drug profiling in practice.

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来源期刊
Journal of Chemometrics
Journal of Chemometrics 化学-分析化学
CiteScore
5.20
自引率
8.30%
发文量
78
审稿时长
2 months
期刊介绍: The Journal of Chemometrics is devoted to the rapid publication of original scientific papers, reviews and short communications on fundamental and applied aspects of chemometrics. It also provides a forum for the exchange of information on meetings and other news relevant to the growing community of scientists who are interested in chemometrics and its applications. Short, critical review papers are a particularly important feature of the journal, in view of the multidisciplinary readership at which it is aimed.
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