TALANTA
·
2025
·
IF 6.1
Zixuan Zhang,Xiaogang Lu,Meng Jin,Runli Gao,Chengxin Pei,Hongmei Wang
Organophosphorus nerve agents (OPNAs), including G-agents, EGA (ethyltabun, phosphonamidic acid, P -cyano- N , N -diethyl-, ethyl ester) and V-agents, VM ( O -ethyl S -(2-diethylaminoethyl) phosphonothiolate), are highly toxic chemical warfare agents (CWAs) with severe risks to human health and environmental security. This study proposes a chemometric-driven framework for forensic tracing of their synthetic pathways using high-resolution GC × GC-TOFMS. By integrating advanced statistical analysis, we identified 160 synthesis-associated chemical attribution signatures (CAS) for EGA and 138 process-specific CAS for VM, with 11 overlapping markers, including ethoxyphosphates and diethylaminoethylamine derivatives. Key distinguishing features include sulfur-containing derivatives (e.g., phosphorothioates) for VM and cyanide byproducts for EGA. These data were visualized through innovative chord diagrams and heatmaps, offering unprecedented insights into compound-sample relationships critical for forensic traceability. Multivariate classification using Hierarchical Cluster Analysis (HCA) and Partial Least Squares Discriminant Analysis (PLS-DA) achieved exceptional accuracy—97.2 % for EGA and 100 % for VM via HCA, and 100 % for both agents via PLS-DA. Robust k-fold cross-validation (k = 5 and 10) further confirmed model reliability, with R 2 values approaching unity. This work establishes a comprehensive CAS database and a scalable analytical framework, advancing forensic capabilities from reactive detection to proactive, intelligence-driven prevention.
研究领域:
分析化学
·
法庭科学
·
化学计量学
·
环境毒理学
·
化学战剂
·
数据科学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Vegetable Research
·
2024
·Vol. 4
·期 1
·
IF 0
Chenxi Ji,Sihui Guan,Chenxu Liu,Chao Yu,Zhuping Yao,Hongjian Wan,Qingjing Ye,Guozhi Zhou,Huasen Wang,Yuan Cheng
Chili pepper (Capsicum annuum L.) is highly preferred by consumers owing to its distinctive flavor. Volatile organic compounds (VOCs) significantly influences the aromatic characteristics of chili peppers, thereby impacting their overall fruit quality. The study of chili pepper aroma remains at a nascent stage, with a notable gap in the literature regarding the composition and metabolic regulation of volatile flavor compounds in fresh chili peppers. This study focuses on the pepper cultivar var 'Qujiao 5' with rich fruit aroma, using headspace solid-phase microextraction full two-dimensional gas chromatography time of flight mass spectrometry (HS-SPME-GC × GC-TOFMS) and headspace solid-phase microextraction gas chromatography-mass spectrometry (HS-SPME-GC-MS) detection technology platforms to analyze the VOCs present in green ripe pepper. A total of 1,558 VOCs were successfully identified. Utilizing the HS-SPME-GC × GC-TOFMS method pinpointed 933 substances, whereas the HS-SPME-GC-MS approach detected 773 compounds. Moreover, the two methods together identified 150 substances. Through the meticulous analysis of relative odor activity values (ROAV), it was conclusively determined that Pyrazine, 2-methoxy-3-(2-methylpropyl)- and 2-Nonenal, (E)- serve as pivotal volatile flavor compounds in chili fruit. Through the analysis of sensory flavor characteristics of chili peppers, it was found that fresh chili peppers have the main aroma characteristics of fatty, green bell pepper, and green, while also possessing modified odors such as floral and sweet. This research undertook a thorough comparative analysis of two different detection methods. It also meticulously examined the compositional and sensory attributes of the pepper VOCs, providing an essential reference for subsequent studies on the development of pepper fruit flavor quality.
研究领域:
植物学
·
食品科学
·
分析化学
✓ 已验证
DOI
FOOD CHEMISTRY
·
2026
·
IF 10.4
Jiahao Tang,Xianxiu Zhou,Jiajing Hu,Guangyue Hou,Yimin Yang,Yuhang Wang,Yongwen Jiang,Haibo Yuan,Yanqin Yang
Polysulfides constituted the most abundant category during black tea processing. • Final drying was identified as the most critical phase governing VSCs profile. • Methional and dimethyl sulfide were the most impactful aroma contributors. • Proposed pathway pinpointed methanethiol as core intermediate. Volatile sulfur compounds (VSCs) are crucial in defining the distinctive aroma profile of black tea. This study systematically investigated the dynamic evolution and formation mechanisms of VSCs throughout the black tea processing. Nine VSCs were identified and quantified, with polysulfides representing the most abundant category. PLS-DA effectively distinguished different processing stages (R 2 Y = 0.978 and Q 2 = 0.931), with drying identified as a critical phase influencing VSC profiles. OAV assessment revealed that methional (cooked potato-like) and dimethyl sulfide (cooked corn-like) were the predominant aroma contributors, with OAVs consistently exceeding 5000 and 3000, respectively. Methionine–glucose thermal reaction models further demonstrated that both reaction time and temperature critically govern the sequential generation and transformation of key VSCs. A plausible formation pathway was proposed, highlighting methionine as the key precursor and methanethiol as a core intermediate. These findings provide mechanistic insights for the targeted regulation of sulfur-related aroma formation during tea processing. Download: Download high-res image (184KB) Download: Download full-size image
✓ 已验证
DOI
高影响因子
ACS Food Science & Technology
·
2026
·
IF 3
Jin Yulong,Yu Jiajun,Bai Ting,Tang Yao,Zhang Yuhong
To
elucidate the flavor chemistry of Qingke (ighland barley) light-aroma
baijiu under plateau conditions, this study analyzed three sequential
fermentation and distillation rounds in Lhasa using comprehensive
two-dimensional gas chromatography–time-of-flight mass spectrometry
(GC × GC-TOFMS). Samples included first-round fermented Qingke
baijiu (QXYC), second-round (QXEC), and third-round (QXSC) fermented
Qingke baijiu. A total of 2245, 1437, and 1787 volatile compounds
were tentatively identified in the first, second, and third rounds,
respectively, revealing significant inter-round compositional dynamics.
Metabolic pathway analysis demonstrated that terpene catabolism, protein
digestion and absorption, and furfural degradation were the most significantly
enriched pathways in the initial two rounds, driving the formation
of key aroma precursors. Notably, the transition from the second to
the third round was characterized by a metabolic shift wherein phenolic
compounds became predominantly associated with bisphenol degradation,
benzoate degradation, tyrosine metabolism, and protein digestion pathways,
indicating substrate-dependent reprogramming of microbial metabolism
in late-stage fermentation. These findings provide the first systematic
molecular characterization of round-dependent flavor evolution in
plateau-produced Qingke baijiu, establishing a foundational framework
for understanding its unique sensory complexity and guiding precision
quality control in high-altitude fermentation.
✓ 已验证
DOI
高影响因子
Food Bioscience
·
2025
·
IF 5.9
Gaiwen Yu,Caimeng Zhang,Xingfei Li,Xiangzhen Kong,Yeming Chen,Yufei Hua
While soy yogurts offer health benefits, their wide market acceptance is limited by the less desirable flavor. This study investigated the generation of yogurt flavor volatiles and the metabolic pathways in the soymilk lactic acid bacteria (LAB) fermentation system, using dairy milk as a reference, through comprehensive two-dimensional gas chromatography coupled with time-of-flight mass spectrometry (GC × GC-TOFMS) and liquid chromatography-electrospray ionization-tandem mass spectrometry (LC-ESI-MS/MS)-based flavoromics and metabolomics. The results revealed that soy yogurts exhibited higher total volatile concentrations, but dairy yogurts demonstrated higher odor activity values (OAVs). Ten key metabolic pathways in soy-based fermentation, but 9 pathways in dairy-based system were identified. The pyruvate metabolism module served as a key node for the generation of yogurt flavor compounds in both systems; amino acid metabolic pathways were more active in soy than in dairy, while different carbohydrate metabolic pathways existed in soy-based and dairy-based systems. Expression levels of key enzymes for yogurt flavor formation were affected synergistically, antagonistically, or independently by the soy and dairy milk components. This work provides experimental evidence to solidify the theoretical framework of soymilk LAB fermentation.
✓ 已验证
产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）