ANALYTICAL AND BIOANALYTICAL CHEMISTRY
·
2026
·
IF 4.1
Zhang Wen-ji,Han Qi-rui,Zheng Ji-long
Estimating the time since deposition (TSD) of bloodstains at crime scenes is critical in forensic science. Although various approaches have demonstrated feasibility and accuracy for TSD estimation, analysis of volatile organic compounds (VOCs) offers a promising alternative because it is noninvasive, rapid, and potentially cost-effective. In this study, human blood was chemically profiled using solid-phase microextraction coupled with gas chromatography-mass spectrometry (SPME-GC-MS) to investigate changes in VOC profiles over time and under different storage conditions. A total of 39 metabolites were associated with TSD. This study compared the types, abundances, and temporal patterns of VOCs among three substrates: gauze, wood, and glass. Based on 13 characteristic VOCs commonly detected in dried bloodstains across these three substrates within a 7-day period, a machine learning regression model was developed and evaluated. The optimal model was a random forest (RF) model, achieving root mean square error (RMSE), coefficient of determination ( R 2 ), and mean absolute error (MAE) values of 0.8217, 0.9401, and 0.5103, respectively, for the validation set, and 0.7742, 0.8533, and 0.5437, respectively, for the external validation set. These findings demonstrated that volatolomics analysis has strong potential for estimating bloodstain TSD, offering reliable biomarkers, high model accuracy, and robustness to substrate effects. This study provides a new methodological framework for TSD estimation and lays the foundation for further research in this field.
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DOI
高影响因子
Frontiers in Chemistry
·
2025
·
IF 4.2
Tinghao Chen,Chenfeng Hua,Chengjie Ma,Bin Peng,Pingping Shang,Ge Zhao,Quanping Yan,Fuwei Xie
A cooling sensation is primarily elicited by cooling agents through activation of cold-sensitive receptors such as TRPM8 and TRPA1. Coolants are widely used as functional additives in various industries including food, personal care, pharmaceuticals, and tobacco. In this study, a gas chromatography–mass spectrometry (GC-MS) method was developed to quantify three representative cooling agents—menthol, WS-3(N-ethyl-2-(isopropyl)-5-methylcyclohexanecarboxamide), and WS-23 (2-Isopropyl-N,2,3-trimethylbutyramide)—in aerosol samples. The test aerosols were generated from laboratory-formulated e-liquids under optimized conditions. Aerosols were obtained from an electronic vaping device manufactured by RELX (China). The results demonstrated that: (1) the analytical method exhibited good linearity ( R 2 ≥ 0.9994), with limits of detection (LOD, from 0.137 ng/mL to 0.114 μg/mL), limits of quantification (LOQ, from 0.456 ng/mL to 0.380 μg/mL), relative standard deviations (RSDs, 1.40%–4.15%), and spiked recovery rates (from 91.32% to 113.25%) all meeting the requirements of analytical validation; (2) the cooling agents were detected in both gas and particle phases of the aerosol, with the concentrations in gas-phase being significantly lower than those in the particle phase due to aerosols condensation. Specifically, the gas-phase proportions of menthol, WS-23 and WS-3 ranged from 1.94% to 5.72%, 0.03%–0.08%, and 0.10%–0.18%, respectively. Therefore, the developed GC-MS method satisfies methodological validation criteria and is suitable for application to commercial aerosol samples. It provides a reliable analytical foundation for studying sensory perception of cooling agents under aerosol exposure and offers more precise guidance for their use.
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DOI
PubMed
高影响因子
FORENSIC SCIENCE INTERNATIONAL
·
2020
·
IF 2.108
Zhe Lian,Ruiqin Yang,Lingyi Zhao,Gaojun Shi,Luning Liang,Da Qin,Jixin Zou,Baohua Yin
Considering the high use of inkjet printing in forgery cases, the classification of inkjet printing is particularly important in questioned document examination. In this work, a universal GC–MS method has been developed to analyze various ink components extracted from inkjet printouts. The results indicated that several components detected and identified across 195 inks could be used to distinguish printer manufacturers. A trend of decreasing solvent concentration over time was observed through the continuous monitoring of 7 samples. The results shown that this method is useful for forensic classification purposes, and can be useful regardless effects of storage environment, paper or printer. Furthermore, the application of this method in the analysis of counterfeit banknotes illustrated its feasibility and applicability.
研究领域:
法医学
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分析化学
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文件检验
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DOI
PubMed
高影响因子
Food Analytical Methods
·
2022
·Vol. 15
·期 10
·2725-2733
·
IF 3.498
Sun Luping,Liu Hongyan,Chi Bingqing,Bian Yifei,Zhou Honglei,Tian Zhenhua
Quince ( Cydonia oblonga Mill.) is the one and only specie of the genus Cydonia in the Rosacea family. Quince contains bioactive constituents such as alkaloids, saccharides, flavonoids, and volatile oils. Nevertheless, seldom researches have concentrated on quince essential oil (QEO). The chemical composition, cellular activity, antioxidant activity, and α-glucose inhibition activity of the plant were studied. QEO was isolated using hydrodistillation technique, and the yield was 1.3 mL/kg. A total of 52 chemical constituents in QEO were determined by gas chromatography-mass spectrometry (GC–MS). The main components (> 3.0%) found in the QEO were methyl (Z)-octadec-6-enoate (16.2%), methyl linoleate (10.0%), cedrenol (8.8%), methyl hexadecanoate (7.2%), methyl palmitoleate (7.2%), dibutyl phthalate (5.4%), hexadecanal (4.7%), 12,15-octadecatrienoicacid, ethylester, (Z,Z,Z)-9 (4.2%), α-eudesmol (3.5%), terpinen-4-ol (3.3%), and palmitic acid (3.2%). The antioxidant activity was determined by 2,2-diphenyl-1-picrylhydrazyl (DPPH) free radical scavenging method. Then, the α-glucose inhibitory activity of the essential oil was analyzed. We investigated the effects of this plant on NO production and cell viability in H 2 O 2 –induced oxidative stress HUVCEs. The results showed that the QEO had significant antioxidant activity and α-glucose inhibitory effect. Furthermore, the results revealed that QEO could protect HUVECs from oxidative stress and effectively inhibited NO production in that condition. To summarize, the results of this study demonstrated the excellent cellular and antioxidant activity of QEO, and it has potential biological significance in the treatment of cardiovascular diseases.
研究领域:
植物化学
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生物活性
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药理学
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细胞生物学
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分析化学
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DOI
高影响因子
JOURNAL OF PROTEOME RESEARCH
·
2023
·
IF 4.4
Shaobo Yang,Hong Yang,Yanlei Huang,Gong Chen,Chun Shen,Shan Zheng
Hirschsprung’s disease (HSCR) is a congenital digestive tract malformation characterized by the absence of intramural ganglion cells in the myenteric and submucosal plexuses along variable lengths of the gastrointestinal tract. Although the improvement of surgical methods has allowed great progress in the treatment of HSCR, its incidence and postoperative prognosis are still not ideal. The pathogenesis of HSCR remains unclear to date. In this study, metabolomic profiling of HSCR serum samples was performed by an integrated analysis of gas chromatography–mass spectrometry (GC–MS) and liquid chromatography–high-resolution tandem mass spectrometry (LC–HRMS/MS) as well as multivariate statistical analyses. Based on the random forest algorithm and receiver operator characteristic analysis, 21 biomarkers related to HSCR were optimized. Several amino acid metabolism pathways were identified as important disordered pathways of HSCR, among which tryptophan metabolism was crucial. To our knowledge, this is the first serum metabolomics study focusing on HSCR, and it provides a new perspective for explaining the mechanism of HSCR.
研究领域:
医学遗传学
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代谢组学
·
儿科
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DOI
PubMed
高影响因子
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
·
2024
·Vol. 149
·期 10
·4491-4503
·
IF 3
Chen Yongjia,Zhao Yilin,Hua Min,Pan Xuhai,Jiang Huichun,Jiang Juncheng
We investigated the inhibition of thermal runaway of styrene polymerization by DNPB. DNBP is an inhibitor in styrene polymerization reaction. Polymerization is one of eighteen hazardous processes. Styrene polymerization reaction is characterized by high heat production and fast reaction rate. Firstly, differential scanning calorimetry (DSC) and adiabatic calorimetry (ARC) were chosen to study the effect of different mass of DNBP on thermal behavior in non-isothermal and adiabatic environments. Secondly, exploring the inhibitory effect of DNBP at different runaway temperatures using an oil bath reactor. The results showed that when DNBP was at 0.80%, effective inhibition was obtained at different runaway temperatures. Finally, GC/MS and Gauss16 were used to infer the mechanism of inhibition in terms of macroscopic products and microscopic instabilities. The results showed that the products of the oil bath reactor experiments were related to the mass of DNBP, and when DNBP was 0.80%, the products increased and the main reaction was inhibited. Finally, it was deduced that the nitro group undergoes a possible path of direct addition reaction with the styrene radical before bond breaking.
研究领域:
化学工程
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材料科学
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安全工程
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DOI
高影响因子
JOURNAL OF FOOD COMPOSITION AND ANALYSIS
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2025
·
IF 4.6
Linbo Di,Sen Mei,Haowei Fan,Lijuan Rao,Chen Wang,Guiming Fu,Yin Wan
Ginger ( Zingiber officinale Roscoe ), holds significant potential for utilization due to the volatile organic compounds (VOCs) naturally present in its processing by product, ginger peel. This study systematically analyzed the characteristics of VOCs in ginger flesh and ginger peel before and after drying treatment and evaluated their aroma contributions by HS-SPME-GC-MS and HS-GC-IMS. A total of 93 VOCs were identified by GC-MS. Drying significantly elevated the content of VOCs, especially the concentration of zingiberene, β-sesquiphellandrene, and citral, with the alkenes content in dried ginger peel reaching 1212.92 μg/g. Also, the analysis results of the odor activity value (OAV) showed that β-selinene, β-sesquiphellandrene, and β-myrcene, were the key components contributing to the spicy and fruity aroma in dried ginger peel. Consistently, GC-IMS detected and identified 82 VOCs, and through fingerprinting and partial least squares discriminant analysis (PLS-DA), the volatile differences between ginger flesh and peel were clarified. Furthermore, KEGG enrichment analysis indicated that the monoterpenoid and terpenoid biosynthesis pathways were the main sources of the differential VOCs. Collectively, this study revealed the potential of ginger peel in flavor and pharmacological activity, providing a theoretical basis for the resource utilization and processing technology optimization of ginger peel.
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高影响因子
INTERNATIONAL JOURNAL OF PATTERN RECOGNITION AND ARTIFICIAL INTELLIGENCE
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2023
·
IF 1.5
Mingju Chen,Anle Cui,Zhengxu Duan,Xingzhong Xiong
Currently, evaluating the quality of strong-flavor Baijiu (SFB) heavily relies on subjective sensory analysis, resulting in large deviations in evaluation. However, as there are no existing evaluation criteria for SFB quality, this study aimed to extract trace components and design an evaluation model using gas chromatography–mass spectrometry (GC–MS). First, the key component data was analyzed using principal component analysis (PCA) and sparse principal component analysis (SPCA) to identify the most important principal components that represent the SFB samples. Second, KNN, DT, SVM, and BP analyses were then employed on the principal component data to determine the grade of the SFB samples. Finally, a price prediction model based on SPCA+BP was established to objectively evaluate the quality and price of SFB. The experimental results show that the proposed method can effectively realize the distinction and price prediction of SFB.
研究领域:
食品科学
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分析化学
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机器学习
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化学计量学
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DOI
高影响因子
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
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2020
·
IF 3.905
Mudassir Hussain Tahir,Xingxing Cheng,Rana Muhammad Irfan,Rizwan Ashraf,Yiteng Zhang
The present study proposed successfully TG-FTIR as a novel technique for high quality bio oil production having desirable concentration of targeted products especially phenols and acids. TG-FTIR analysis of pine waste was performed to calculate yield of desirable chemical compounds at different temperature ranged 350−600 °C. While, bio oil was produced at each corresponded temperatures and GC–MS analysis was carried out to support TG-FTIR analysis which showed high consistency. Additionally, efficient extraction of phenolic compounds was performed via complex method using Ca 2+ as a complex agent under alkaline conditions which showed that 95 % phenols were extracted successfully. Meanwhile, production of calcium acetate in residue bio oil turns this study highly valuable for future scientific research.
研究领域:
生物质能
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分析化学
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环境科学
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DOI
高影响因子
Journal of Radiation Research and Applied Sciences
·
2022
·
IF 1.773
Lifen Meng,Zhi Xia,Jingsong Lv,Gaofu Liu,Ye Tan,Qianzhu Li
In this paper, five phenolic acids in the rhizosphere soil of Pinellia ternate were determined to have strong allelopathy to Pinellia ternate . The phenolic acids in rhizosphere soil and non continuous cropping soil of Pinellia ternate for two years were extracted and detected by GC-MS, 5 phenolic acids were found to have different content changes. By comparing the contents of phenolic acids in the rhizosphere soil before, during and after planting, and combining with the literatures, it was determined that protocatechuic acid, vanillic acid, vanillin, syringate and syringaldehyde had strong allelopathy on the growth and development of Pinellia ternate . Furthermore, the effects of the above five phenolic acids on the growth of Pinellia ternate , the growth of seedlings and the comparison of tuber size were investigated. The results showed that the five phenolic acids had inhibitory effects on the growth of Pinellia ternate .
研究领域:
植物学
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生态学
·
农学
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高影响因子
COMBUSTION AND FLAME
·
2022
·
IF 5.767
Junrui Duan,Haowei Hu,Jie Ji
In this study, arabinose was selected as the model compound of hemicellulose . The pyrolysis experiments were conducted by combined thermogravimetry-Fourier infrared spectroscopy-gas chromatography-mass spectrometry (TG-FTIR-GC–MS) technique. The evolution of functional groups was observed. Experimental results indicated that the main gas products were H 2 O, CO 2 , and CH 4 . And volatiles also contained many furan derivatives, sugar derivatives, aromatic hydrocarbon derivatives, and other trace products. In addition, the quantum chemistry calculations were utilized to reveal the formation mechanisms and pathways of the significant products from arabinose pyrolysis. Initially, arabinose prefers to undergo a ring-opening reaction to form acyclic D-arabinose with the activation energy of 177.6 kJ/mol, which is the primary source of each product. Furfural (PD) is the most abundant furan derivative. The ring-condensation reaction first of arabinose and the isomerization reaction first of D-arabinose are the favorable paths to form it in terms of energy. The C1-C2 bond scission of D-arabinose is more favorable to form furan (PA) and formic acid . The dehydration mechanism first of arabinose is the dominant path to generate 2,7-dioxabicyclo[2.2.1]heptan-5-one (PE). The formation of acetic acid (PB) is kinetically and thermodynamically favorable. Once it is formed, it is easy to decompose into CO 2 and CH 4 . The formation of 2(5H)-furanone (PC) is restricted by the decarboxylation reaction of D-arabinose, which has a high energy barrier of 384.8 kJ/mol. To conclude, a deep understanding of the pyrolysis mechanism of arabinose could be obtained through the combination of experiments and quantum chemistry calculations.
研究领域:
生物质能
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化学工程
·
理论化学
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DOI
高影响因子
FUEL
·
2022
·
IF 8.035
Songpeng Cheng,Liangcheng An,Zhenling Li,Suli Liu,Junmin Lv,Subing Fan,Tiansheng Zhao
The products with higher carbon numbers from Fischer-Tropsch (F-T) synthesis are very complex and hard to directly be analyzed on GC due to their very high boiling point. In this work, the qualitative and quantitative analytical method for refined F-T wax samples with C 7 to C 38 was established on GC–MS. All components were well separated, qualified and quantified. The analytical errors were less than ±2 % and the errors of recovery experiments were less than ±5 %. Thereafter, this method was successfully applied in GC analysis with errors less than ±0.75 % and the analytical method on GC was also built, which will provide a more convenience way in analysis of refined F-T wax samples. Based on the obtained analytical conditions and the relative calibration factors of paraffins, the qualitative and quantitative method for the cracking products from refined F-T wax was further built according to a similar method by using simulated samples with the conversion from 5 % to 80 %. The thermal cracking of F-T wax 5# was performed and the content of LAOs in liquid mixtures reached over 50 % at 650 °C. This study simplifies the previous analysis methods which can only be completed by using a variety of standard methods and provide convenience for analysis of refined F-T wax from coal-to-liquid plant.
研究领域:
化学工程
·
分析化学
·
石油化学
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DOI
高影响因子
危险品化学品经营许可证（带存储）