Forensic Chemistry最新文献_第3页

Differentiation of methyl-substituted fentanyl analogs using optimized weighting within the inverted library search algorithm (ILSA) 利用反向文库搜索算法（ILSA）优化加权区分甲基取代芬太尼类似物

IF 2.2 3区医学

Forensic Chemistry Pub Date : 2025-12-01 Epub Date: 2025-11-09 DOI: 10.1016/j.forc.2025.100710

Christany Liggins , Alleigh N. Couch , Arun S. Moorthy , J. Tyler Davidson

{"title":"Differentiation of methyl-substituted fentanyl analogs using optimized weighting within the inverted library search algorithm (ILSA)","authors":"Christany Liggins , Alleigh N. Couch , Arun S. Moorthy , J. Tyler Davidson","doi":"10.1016/j.forc.2025.100710","DOIUrl":"10.1016/j.forc.2025.100710","url":null,"abstract":"<div><div>The ongoing opioid epidemic in the United States is predominantly driven by fentanyl and its analogs. The structural similarity of these analogs makes them difficult to differentiate using traditional seized drugs screening techniques, such as colorimetric testing or gas chromatography-electron ionization-mass spectrometry (GC-EI-MS). Direct analysis in real time-mass spectrometry (DART-MS) is an alternative rapid screening technique; however, the resulting mass spectra can be challenging to interpret. The National Institute of Standards and Technology (NIST) developed the Data Interpretation Tool (DIT) to address this challenge. The DIT utilizes the inverted library search algorithm (ILSA) to assist analysts with mixture interpretation. Unfortunately, both similarity scoring metrics, the reverse match factor (RevMF) and fraction of peak intensity explained (FPIE), struggle with isomer differentiation.</div><div>This research evaluates optimized weighting of the scoring metrics used by the ILSA to improve the differentiation of isobaric methyl-substituted fentanyl analogs. Characterization of eight methyl-substituted fentanyl analogs led to the differentiation of analogs with different R-group substitution locations. This research demonstrates improved differentiation of isobaric fentanyl analogs when utilizing the RevMF score. In comparison to the FPIE score, the RevMF score demonstrated improved performance with equal weighting of the higher fragmentation spectra (i.e., RevMF 50:50) and target identification with the low fragmentation spectrum. A 0.80 RevMF 50:50 threshold was established that yielded reduced false positives. Overall, this study highlights potential improvements for the ILSA through optimized weighting, providing enhanced isomer differentiation, as demonstrated for methyl-substituted fentanyl analogs.</div></div>","PeriodicalId":324,"journal":{"name":"Forensic Chemistry","volume":"46 ","pages":"Article 100710"},"PeriodicalIF":2.2,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145525467","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Headspace detection and characterization of erythritol tetranitrate 四硝酸赤藓糖醇的顶空检测与表征

IF 2.2 3区医学

Forensic Chemistry Pub Date : 2025-12-01 Epub Date: 2025-09-08 DOI: 10.1016/j.forc.2025.100693

Janet Crespo-Cajigas , Dawn M. Mills , Melissa J. Clinard

{"title":"Headspace detection and characterization of erythritol tetranitrate","authors":"Janet Crespo-Cajigas , Dawn M. Mills , Melissa J. Clinard","doi":"10.1016/j.forc.2025.100693","DOIUrl":"10.1016/j.forc.2025.100693","url":null,"abstract":"<div><div>Erythritol Tetranitrate (ETN) is an improvised explosive that has been recently integrated into explosive detector canine (EDC) training in the United States. The odor profile for ETN has not been well characterized, preventing the development of representative training aids and best training practices. Here, the headspace composition of ETN was characterized for the first time using thermal desorption gas chromatography–mass spectrometry (TD-GC–MS). The TD parameters, sorbent materials, and microchamber settings used for headspace sampling were optimized. The odor profile of ETN under ambient conditions was determined from two separately synthesized ETN samples to contain ETN, nonanoic acid, and an unidentified compound attributed to the erythritol precursor. A Tenax degradation product (2,4-ditertbutyl-6-nitro-phenol) was also detected in each sample indicating the likely release of NO<sub>2</sub> from ETN and contribution to its headspace composition. Furthermore, various chemicals unrelated to the synthetic preparation of ETN were detected and identified as contaminants due to storage conditions of each sample, indicating the tendency of the ETN samples tested to absorb volatiles from its surroundings. Additional compounds were detected in the headspace of ETN (triethyl phosphate, nonanoic acid, 2-ethyl hexanoic acid) but were unable to be attributed to a source. The odor profile reported herein can serve as a baseline to evaluate ETN EDC standards and generalization while the TD-GC–MS methods presented can be used by other laboratories to characterize newly synthesized ETN samples, develop and validate of alternative ETN K9 training aids, and assess contamination of ETN K9 training aids due to storage or frequent use.</div></div>","PeriodicalId":324,"journal":{"name":"Forensic Chemistry","volume":"46 ","pages":"Article 100693"},"PeriodicalIF":2.2,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145027764","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Detection of TATP in vapour phase: Influence of the packaging 气相中TATP的检测：包装的影响

IF 2.2 3区医学

Forensic Chemistry Pub Date : 2025-12-01 Epub Date: 2025-10-28 DOI: 10.1016/j.forc.2025.100708

L. Jeunieau, L. Brion, S. Chantrain, B. Simoens

{"title":"Detection of TATP in vapour phase: Influence of the packaging","authors":"L. Jeunieau, L. Brion, S. Chantrain, B. Simoens","doi":"10.1016/j.forc.2025.100708","DOIUrl":"10.1016/j.forc.2025.100708","url":null,"abstract":"<div><div>The threat posed by improvised explosive devices (IEDs) remains significant, making early detection a security priority. Among available detection techniques, explosive detection dogs (EDD) are still considered one of the most effective tools for detecting explosives in the vapour phase. However, packaging materials can significantly influence the availability of explosive vapours thereby affecting their detection. This study investigates the diffusion behaviour of triacetone triperoxide (TATP), a common homemade explosive, through various packaging materials.</div><div>TATP diffusion was analysed using Solid Phase Microextraction (SPME) and Getxent tubes. Experiments were conducted using up to four successive polyethylene (PE) bags. The results demonstrated that most of the TATP vapour diffuses through the bag's seal rather than through the polymer matrix itself. Furthermore, the quantity of TATP inside the packaging did not influence the diffusion rate, as the vapour concentration is governed byTATP'svapour pressure, which is independent of the sample mass.</div><div>Diffusion through a plastic bottle was also evaluated and found to be slower than through PE bags. In contrast, no diffusion of TATP was detected through sealed aluminium-coated polymer bags, indicating a complete barrier effect.</div><div>Detection tests with trained EDDs corroborated with the analytical results: dogs consistently detected TATP stored in PE bags and plastic bottles but failed to do so when the explosive was sealed in aluminium-coated bags. These findings confirm that packaging plays a crucial role in the detectability of explosives by EDD.</div></div>","PeriodicalId":324,"journal":{"name":"Forensic Chemistry","volume":"46 ","pages":"Article 100708"},"PeriodicalIF":2.2,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145412555","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Analysis of oil-based ignitable liquid residues by GC–MS and DART–MS 油基可燃液体残留物的GC-MS和DART-MS分析

IF 2.2 3区医学

Forensic Chemistry Pub Date : 2025-12-01 Epub Date: 2025-09-30 DOI: 10.1016/j.forc.2025.100701

Wen Dong , Ngee Sing Chong , Qudus Ayodeji Thanni , Peter de Boves Harrington , Mengliang Zhang

{"title":"Analysis of oil-based ignitable liquid residues by GC–MS and DART–MS","authors":"Wen Dong , Ngee Sing Chong , Qudus Ayodeji Thanni , Peter de Boves Harrington , Mengliang Zhang","doi":"10.1016/j.forc.2025.100701","DOIUrl":"10.1016/j.forc.2025.100701","url":null,"abstract":"<div><div>Fatty acid-based ignitable liquids (ILs), such as biodiesels and bio-based lighter fluids, represent a growing class of accelerants with limited forensic characterization. In this study, we applied gas chromatography–mass spectrometry (GC–MS) and direct analysis in real time mass spectrometry (DART–MS) to analyze plant oil-derived IL residues on wood and fabric substrates. ILs were prepared from ten different plant oils, subjected to burning, and extracted from fire debris using the ASTM E1412 activated charcoal method. GC–MS analysis resolved characteristic fatty acid methyl esters (FAMEs) and identified diagnostic fragment ions (<em>m/z</em> 55, 67, 74, 79). The fragmentation patterns of unsaturated and saturated FAMEs were systematically examined and compared against experimental data and reference spectra from online databases, demonstrating strong agreement and validating the reliability of these ion ratios as qualitative indicators of FAME saturation. DART–MS enabled rapid confirmation of major unsaturated FAMEs through the detection of protonated molecular ions, offering complementary identification without chromatographic separation. Chemometric analysis using principal component analysis (PCA) and analysis of variance-PCA revealed that FAME profiles were strongly dependent on the IL sources and remained reliable across replicate preparations and synthesis conditions, while substrate and combustion effects were mitigated using targeted ion extraction. These findings demonstrate the practical casework relevance of combining GC–MS and DART–MS for the detection and classification of fatty acid–based ILs in fire debris, providing robust chemical evidence to support arson investigations and to guide the inclusion of these emerging accelerants in forensic ignitable-liquid classification schemes.</div></div>","PeriodicalId":324,"journal":{"name":"Forensic Chemistry","volume":"46 ","pages":"Article 100701"},"PeriodicalIF":2.2,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145263154","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Comparing a machine learning approach with traditional methods for forensic source attribution using chromatographic data 将机器学习方法与使用色谱数据进行法医源归属的传统方法进行比较

IF 2.2 3区医学

Forensic Chemistry Pub Date : 2025-12-01 Epub Date: 2025-10-04 DOI: 10.1016/j.forc.2025.100699

Jonas Malmborg , Ludvig Joborn , Mattias Beming , Anders Nordgaard , Ivo Alberink

引用次数: 0

Estimating post-mortem interval (PMI) through purine analysis in muscle tissue using extreme gradient boosting 通过使用极端梯度增强对肌肉组织进行嘌呤分析来估计死后时间间隔

IF 2.2 3区医学

Forensic Chemistry Pub Date : 2025-12-01 Epub Date: 2025-11-10 DOI: 10.1016/j.forc.2025.100711

Claudio Tersaruolo , Orla Howe , Jesus Frias

{"title":"Estimating post-mortem interval (PMI) through purine analysis in muscle tissue using extreme gradient boosting","authors":"Claudio Tersaruolo , Orla Howe , Jesus Frias","doi":"10.1016/j.forc.2025.100711","DOIUrl":"10.1016/j.forc.2025.100711","url":null,"abstract":"<div><div>Post-mortem biochemical changes in muscle tissue can serve as valuable indicators for estimating the post-mortem interval (PMI), following time and temperature-dependent patterns. This study focused on purine compounds: adenosine, inosine, hypoxanthine, and xanthine as potential biochemical markers of PMI.</div><div>Muscle tissue samples were collected from <em>Sus scrofa domesticus</em> (domestic pigs) and were stored at 10 °C, 20 °C, and 30 °C and then analysed over 8 consecutive days. Concentrations of four purines were measured throughout this period to examine their post-mortem kinetics. Using these data, we developed predictive machine learning model to assess PMI based on Extreme Gradient Boosting (XGBoost), a machine learning algorithm capable of modelling complex temporal trends.</div><div>Among the compounds, inosine, hypoxanthine, and xanthine showed clear and consistent degradation patterns, while adenosine remained relatively stable. Our results show that by using multiple consecutive post-mortem measurements, it significantly improved the model's predictive accuracy, highlighting the value of short-term repeated sampling.</div><div>These findings support the potential of combining purine analysis with machine learning to estimate PMI and demonstrate that short sequential sampling of those compounds can be useful for forensic applications even though validation under more variable post-mortem conditions is still needed.</div></div>","PeriodicalId":324,"journal":{"name":"Forensic Chemistry","volume":"46 ","pages":"Article 100711"},"PeriodicalIF":2.2,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145525468","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Multimodal analytical approach applied to whisky labels for authenticity determination 多模态分析方法在威士忌标签真实性测定中的应用

IF 2.2 3区医学

Forensic Chemistry Pub Date : 2025-12-01 Epub Date: 2025-10-28 DOI: 10.1016/j.forc.2025.100709

Veronika Tibljas , Simona Francese , Jef Clark , Ian Goodall , Frazer Birch , Robert Bradshaw

引用次数: 0

Resonance-enhanced deep-UV Raman spectroscopy for MDMA identification in colored ecstasy tablets 共振增强深紫外拉曼光谱法鉴别彩色摇头丸中MDMA

IF 2.2 3区医学

Forensic Chemistry Pub Date : 2025-12-01 Epub Date: 2025-10-10 DOI: 10.1016/j.forc.2025.100704

Lars Jasperse , Merel C. Konings , Freek Ariese , Ruben F. Kranenburg

{"title":"Resonance-enhanced deep-UV Raman spectroscopy for MDMA identification in colored ecstasy tablets","authors":"Lars Jasperse , Merel C. Konings , Freek Ariese , Ruben F. Kranenburg","doi":"10.1016/j.forc.2025.100704","DOIUrl":"10.1016/j.forc.2025.100704","url":null,"abstract":"<div><div>In forensic drug enforcement, there is a growing need for rapid and accurate on-site analysis of illicit substances. Effective field methods must work across a wide range of compounds, including emerging designer drugs diversifying the synthetic drug market. Spectroscopic techniques, particularly Raman spectroscopy, are promising due to their molecular specificity and portability. However, fluorescence interference limits their use for complex, colored, and/or impure samples.</div><div>This study explores the use of deep-ultraviolet resonance Raman spectroscopy (DUV-RRS) for detecting MDMA in ecstasy tablets. Using a recently commercialized 248.6 nm NeCu laser, an in-house setup was built, and its performance was compared with two commercial handheld systems and a benchtop instrument. Unlike conventional Raman systems (785–1064 nm), DUV-RRS operates in a fluorescence-free region and benefits from resonance enhancement of vibrational modes linked to MDMA's aromatic ring. This enables selective, sensitive detection, even in low-dose or inhomogeneous tablets. MDMA was reliably detected at concentrations as low as 1 % <em>w</em>/w, as common excipients show no resonance enhancement at this wavelength. Distinct spectral differences were observed between MDMA and analogues or isomers. Crucially, DUV-RRS yielded clean, MDMA-specific spectra for colored samples, overcoming a key limitation of conventional Raman systems.</div><div>DUV-RRS is less suited for quantitative analysis, may face challenges with multiple absorbing substances, and the system is only semi-portable. Nonetheless, as DUV source miniaturization advances, DUV-RRS becomes an increasingly viable technique. In this context, it stands out as a strong alternative to long-wavelength Raman, offering clear benefits for selective, field-deployable identification of synthetic drugs in ecstasy tablets.</div></div>","PeriodicalId":324,"journal":{"name":"Forensic Chemistry","volume":"46 ","pages":"Article 100704"},"PeriodicalIF":2.2,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145332980","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Comparison of statistical multivariate analysis methods for chemical forensics profiling of a carbamate chemical warfare agent precursor 氨基甲酸酯类化学战剂前体化学取证分析的统计多元分析方法比较

IF 2.2 3区医学

Forensic Chemistry Pub Date : 2025-12-01 Epub Date: 2025-09-27 DOI: 10.1016/j.forc.2025.100700

Solja Säde , Martin Härkönen , Leena Kalliovirta , Hanna Hakulinen

{"title":"Comparison of statistical multivariate analysis methods for chemical forensics profiling of a carbamate chemical warfare agent precursor","authors":"Solja Säde , Martin Härkönen , Leena Kalliovirta , Hanna Hakulinen","doi":"10.1016/j.forc.2025.100700","DOIUrl":"10.1016/j.forc.2025.100700","url":null,"abstract":"<div><div>In chemical forensics, statistical multivariate methods are used to assist in the source determination of samples with an unknown origin. Several suitable statistical methods exist and have been used in chemical forensics studies related to chemical warfare agents. When using these methods, the performance of the classification can often be improved by determining which variables, e.g. impurities, are most important for separating the classes. A variable selection method is therefore used to select the most important variables to be included in further classification analyses.</div><div>If multiple statistical and variable selection methods are used, they should yield similar results to ensure the comparability of analyses. In this study, the performance and comparability of statistical classification methods and variable selection methods were evaluated, using data relevant for chemical forensics. The statistical classification methods compared were principal component analysis (PCA), hierarchical cluster analysis (HCA), partial least squares discriminant analysis (PLS-DA), orthogonal partial least squares discriminant analysis (OPLS-DA), k-nearest neighbours (k‐NN), and linear discriminant analysis (LDA). The variable selection methods included were Fisher-ratio/Degree-of-class-separation (F-ratio/DCS), model weight values (w*), and variable importance in projection (VIP). The data sets obtained by using the three variable selection methods were used for the classification analyses, resulting in over 90 classification analyses. The classification results of PLS-DA, OPLS-DA, k-NN, and LDA were evaluated using test set samples class prediction, and these classification methods obtained highly similar results. However, the use of different variable selection methods led to higher variability in results.</div></div>","PeriodicalId":324,"journal":{"name":"Forensic Chemistry","volume":"46 ","pages":"Article 100700"},"PeriodicalIF":2.2,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145332979","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Development and evaluation of a washing method for the removal of drugs infused on clothing 一种去除衣物上浸渍药物的洗涤方法的研制与评价

IF 2.2 3区医学

Forensic Chemistry Pub Date : 2025-12-01 Epub Date: 2025-09-18 DOI: 10.1016/j.forc.2025.100695

Purva Chavan , Caitlyn Norman , Victoria Marland , Bronagh Murphy , Autumn Cracknell , Christopher R. Pudney , Niamh Nic Daéid , Hervé Ménard

{"title":"Development and evaluation of a washing method for the removal of drugs infused on clothing","authors":"Purva Chavan , Caitlyn Norman , Victoria Marland , Bronagh Murphy , Autumn Cracknell , Christopher R. Pudney , Niamh Nic Daéid , Hervé Ménard","doi":"10.1016/j.forc.2025.100695","DOIUrl":"10.1016/j.forc.2025.100695","url":null,"abstract":"<div><div>The presence of drugs, particularly new psychoactive substances (NPS), like synthetic cannabinoid receptor agonists (SCRAs) and novel benzodiazepines, infused in clothes sent to prisons necessitates the development of an effective and non-destructive removal method. The purpose of this study was to devise and assess a laboratory-scale washing method to effectively remove drugs infused in clothing. Small-scale laboratory experiments were performed on different textile types infused with a range of SCRAs commonly encountered within the Scottish Prison estate to test various washing conditions, including temperature, detergent types and concentrations. Large-scale laboratory experiments were performed to extend the applicability of the method to realistic scenarios. The study demonstrates that washing the infused clothes with a minimal amount of detergent currently used by the Scottish Prison Service (4–8 μg/mL) at 40 °C effectively removes up to 98 % of the drug compared to only about 28 % with water alone. Distinctive drug removal percentages were observed among different textile types, with cotton and wool exhibiting the highest drug removal percentage and polyamide and cotton-elastane the least. Drug transfer from infused to blank textiles was limited, with only a small fraction of the initial amount retained. The implications of this method can be applied to prisons worldwide, effectively mitigating drug-related issues and ensuring the safety of both prisoners and prison staff.</div></div>","PeriodicalId":324,"journal":{"name":"Forensic Chemistry","volume":"46 ","pages":"Article 100695"},"PeriodicalIF":2.2,"publicationDate":"2025-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145109182","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0