GC-VUV spectroscopy of synthetic cannabinoid isomers, diastereomers and homologs: Increasing differentiation by derivative spectral processing

IF 2.6 3区医学 Q2 CHEMISTRY, ANALYTICAL

Forensic Chemistry Pub Date : 2024-12-25 DOI:10.1016/j.forc.2024.100635

Annika Dombrowski, Diana Le, Ira S. Lurie

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Abstract

The increased prevalence of synthetic drugs has led to a rise in isomeric compounds on the market, resulting in a need for analysis techniques capable of distinguishing between these analytes. Previous research has investigated the potential of gas chromatography – vacuum ultraviolet spectroscopy (GC-VUV) for this purpose, demonstrating its complimentary nature to the more traditional gas chromatography – mass spectrometry (GC–MS). This work reinforces the value of GC-VUV and demonstrates its potential for GC–MS-like specificity through the application of derivative analysis to VUV spectra. Seventeen JWH 018 positional isomers and six diastereomers, including two homologs, were analyzed by GC-VUV and derivative analysis. Library searches and principal component analysis (PCA) were used to compare the specificity of non-, first, and second derivative spectra. Derivative analysis was found to increase specificity in library searches by lowering the frequency of false hits, and in PCA by improving separation and clustering. This demonstrates the potential value of GC-VUV analysis in general, as well as of the implementation of derivative analysis for isomer identification.

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合成大麻素异构体、非对映体和同源物的GC-VUV光谱：通过导数光谱处理增加区分

合成药物的日益流行导致了市场上同分异构体化合物的增加，因此需要能够区分这些分析物的分析技术。之前的研究已经调查了气相色谱-真空紫外光谱（GC-VUV）在这方面的潜力，证明了它与更传统的气相色谱-质谱（GC-MS）的互补性质。本研究强化了GC-VUV的价值，并通过对VUV光谱的导数分析证明了其具有类似gc - ms的特异性的潜力。用GC-VUV和衍生物分析了17个JWH 018的位置异构体和6个非对映体，包括2个同源物。使用文库检索和主成分分析（PCA）来比较非导数、一阶导数和二阶导数光谱的特异性。衍生分析通过降低错误命中的频率来提高库搜索的特异性，通过改进分离和聚类来提高主成分分析的特异性。这表明了GC-VUV分析的潜在价值，以及对异构体鉴定的导数分析的实施。

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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.