Using ATR-FTIR spectroscopy and DD-SIMCA for ecstasy profiling

IF 2.6 3区医学 Q2 CHEMISTRY, ANALYTICAL

Forensic Chemistry Pub Date : 2023-09-01 DOI:10.1016/j.forc.2023.100520

Danielle Kochenborger John , Rafael Dutra Soares , Patrícia dos Santos Corrêa , Klester dos Santos Souza , Marco Flôres Ferrão

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引用次数: 1

Abstract

Ecstasy is a recreational drug known to have serious adverse effects, necessitating the development of new techniques for its rapid and affordable identification in harm reduction policies and forensic laboratories. In this study, ATR-FTIR spectroscopy and DD-SIMCA (Data Driven Soft Independent Modeling of Class Analogy) were employed to determine the profile of ecstasy tablets and their adulterants. ATR-FTIR spectroscopy, which is a fast and non-destructive method that provides structural information, and DD-SIMCA, a supervised technique that distinguishes between different groups, were used. The Hierarchical Cluster Analysis (HCA) revealed the formation of two primary clusters: one comprising mainly MDA samples with some MDMA samples, and the second including cocaine, methamphetamine, and caffeine samples, as well as a mixture of MDA samples with methamphetamine and caffeine. Principal Component Analysis (PCA) was performed, and the first five principal components (PC) explained 86.25% of the total data variance. In the PC1xPC2 scores plot, the distribution of samples containing MDs (MDA and MDMA) was observed. Further analysis using PCA revealed the grouping of cocaine samples into two separate groups based on variations in concentration. The DD-SIMCA model demonstrated high sensitivity values in accurately identifying target samples (MDA) and relatively high specificity values in both the training and test sets. The study highlights the effectiveness of ATR-FTIR spectroscopy, PCA, and DD-SIMCA for the precise classification of ecstasy and its adulterants and suggests their potential in drug identification and analysis.

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利用ATR-FTIR光谱和DD-SIMCA进行摇头丸分析

摇头丸是一种已知有严重副作用的娱乐性药物，需要开发新技术，以便在减少危害政策和法医实验室中快速和负担得起的鉴定。本研究采用ATR-FTIR光谱法和DD-SIMCA (Data Driven Soft Independent Modeling of Class Analogy)方法对摇头丸及其掺杂物进行了定性分析。ATR-FTIR光谱是一种快速、非破坏性的提供结构信息的方法，DD-SIMCA是一种区分不同组的监督技术。分级聚类分析(HCA)揭示了两个主要聚类的形成:一个主要由MDA样本和一些MDMA样本组成，第二个包括可卡因、甲基苯丙胺和咖啡因样本，以及MDA样本、甲基苯丙胺和咖啡因的混合物。进行主成分分析(PCA)，前5个主成分(PC)解释了总数据方差的86.25%。在PC1xPC2评分图中，观察了含有MDs (MDA和MDMA)的样品的分布。使用PCA的进一步分析显示，可卡因样本根据浓度的变化分为两组。DD-SIMCA模型在准确识别靶样(MDA)方面具有较高的灵敏度值，在训练集和测试集均具有较高的特异性值。该研究强调了ATR-FTIR光谱、PCA和DD-SIMCA对摇头丸及其掺假物的精确分类的有效性，并提出了它们在药物鉴定和分析中的潜力。

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来源期刊

Forensic Chemistry CHEMISTRY, ANALYTICAL-

CiteScore

5.70

自引率

14.80%

发文量

审稿时长

46 days

期刊介绍： Forensic Chemistry publishes high quality manuscripts focusing on the theory, research and application of any chemical science to forensic analysis. The scope of the journal includes fundamental advancements that result in a better understanding of the evidentiary significance derived from the physical and chemical analysis of materials. The scope of Forensic Chemistry will also include the application and or development of any molecular and atomic spectrochemical technique, electrochemical techniques, sensors, surface characterization techniques, mass spectrometry, nuclear magnetic resonance, chemometrics and statistics, and separation sciences (e.g. chromatography) that provide insight into the forensic analysis of materials. Evidential topics of interest to the journal include, but are not limited to, fingerprint analysis, drug analysis, ignitable liquid residue analysis, explosives detection and analysis, the characterization and comparison of trace evidence (glass, fibers, paints and polymers, tapes, soils and other materials), ink and paper analysis, gunshot residue analysis, synthetic pathways for drugs, toxicology and the analysis and chemistry associated with the components of fingermarks. The journal is particularly interested in receiving manuscripts that report advances in the forensic interpretation of chemical evidence. Technology Readiness Level: When submitting an article to Forensic Chemistry, all authors will be asked to self-assign a Technology Readiness Level (TRL) to their article. The purpose of the TRL system is to help readers understand the level of maturity of an idea or method, to help track the evolution of readiness of a given technique or method, and to help filter published articles by the expected ease of implementation in an operation setting within a crime lab.