PROGRESS IN REACTION KINETICS AND MECHANISM
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2026
·Vol. 51
·期 1
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IF 13.8
Donghua Xu,Haoyu Xiao,Shengwei Feng,Yingquan Chen,Xianhua Wang,Hanping Chen,Haiping Yang
A limited understanding of the pyrolysis mechanisms hinders the efficient thermochemical conversion and recovery of nylon waste. This study investigates the pyrolysis behavior, volatile evolution, and backbone degradation mechanisms of nylon 6/6 by integrating thermogravimetry-Fourier transform infrared spectroscopy-gas chromatography/mass spectrometry (TG-FTIR-GC/MS) and density functional theory (DFT) calculations. According to TG analysis, nylon 6/6 undergoes pyrolysis mainly in the range of 390–515 °C, with a mass loss of 95.86 wt%, and exhibits the most intense degradation at approximately 480 °C. Kinetic analysis using the Coats-Redfern integral and Achar differential methods indicates that nylon 6/6 pyrolysis follows the first-order reaction model with an apparent activation energy of 278 kJ/mol. Online FTIR and offline GC/MS identify the characteristic gaseous products, including CO2, NH3, 1-amino-5-hexene (13.54%), and cyclopentanone (79.64%). Furthermore, DFT calculations elucidate the electrostatic potential (ESP) distribution, Fukui function indices, and bond dissociation energies (BDEs) of the nylon 6/6 model molecule. Results demonstrate that the nucleophilic attack of the terminal amino group and the free radical attack of H· facilitate the cleavage of the amide structure. The generated hexamethylenediamine and adipic acid segments subsequently undergo deamination and cyclization reactions to form 1-amino-5-hexene and cyclopentanone, respectively. By elucidating the backbone degradation mechanisms and product formation pathways during nylon 6/6 pyrolysis, the multi-scale study provides a theoretical basis for the recovery of high-value fuels and chemicals from nylon waste.
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MICROCHEMICAL JOURNAL
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2026
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IF 5.2
Jia Gao,Yifeng Lin,Lan Zhang
Microwave-assisted in situ covalent bonding enables rapid ZIF-90 SPME coating. • Covalent bonding enhanced coating adhesion stability and thermal resistance. • ZIF-90 based SPME-GC–MS achieves rapid, sensitive multi-pesticide residue detection. In this study, a novel microwave-assisted in situ covalent bonding strategy was developed for the rapid fabrication of zeolitic imidazolate framework-90 (ZIF-90) coated solid-phase microextraction (SPME) fibers. Coupled with gas chromatography–mass spectrometry (GC–MS), the prepared fibers were applied for the determination of multi-pesticide residues in vegetables. Under optimized extraction and desorption conditions, the ZIF-90 coated fiber showed satisfactory linearity for 14 pesticide residues in the range of 0.01–10 μg/L, with correlation coefficients ( R 2 ) of 0.9925–0.9999 and limits of detection (LODs) of 0.0026–0.0779 μg/L. The intra-day and inter-day relative standard deviations (RSDs) for a single fiber were ≤ 7.8% and ≤ 8.9%, respectively, and fiber-to-fiber RSDs ranged from 1.5% to 9.4% ( n = 6). The method was successfully applied to cucumber and water spinach matrices, with recoveries of 81.1%–118.6%. These results demonstrate that the ZIF-90 composite exhibited outstanding adhesion stability, thermal tolerance (up to 500 °C), and excellent reusability (>70 cycles), which is a promising candidate for the trace analysis of multi-pesticide residues in complex food matrices. Download: Download high-res image (200KB) Download: Download full-size image
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JOURNAL OF CHROMATOGRAPHY A
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2025
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IF 4
Simin Xu,Wenxia Zheng,You Zeng,Xingguo Tian,Xiaoyan Xu
As a local pig breed, Mi pig (MP) is highly prized by Chinese consumers for its unique flavor and exceptional quality. This study aimed to investigate the differences in volatile profile between MP and commercial crossbred pigs (CP), as well as potential factors contributing to these variations. Results showed that MP had significantly higher intramuscular fat (IMF) content (7.75 %) and unsaturated fatty acid (UFA) content (56.44 %) compared to CP. Utilizing headspace solid-phase microextraction-gas chromatography tandem mass spectrometry (HS-SPME-GC–MS) and lipidomics, 14 volatile compounds and 310 lipids were identified as key factors influencing the flavor differences between the two breeds. Specifically, UFAs produced through glycerophospholipid and glycerolipid metabolic pathways play an essential role in developing the rich MP flavor. Our findings provide valuable insights into the underlying mechanisms responsible for the distinctive flavor of MP, highlighting the role of lipid metabolism in flavor formation.
研究领域:
食品科学
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动物科学
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Food Chemistry-X
·
2025
·
IF 8.2
Xiaoying Li,Gang Li,Haijing Wang,Chunsheng Liu,Chunrui Rong,Fuhang Song,Caixia Chen,Junkai Wu
The changes in volatiles during postharvest storage of three peach cultivars (JC, ZYP9 and ZY8) were tracked under two temperature conditions (25 °C and 4 °C). Overall volatile content significantly decreased during storage over time, specifically with a marked decrease in ester levels, while the relative proportions of alcohols, aldehydes, and ketones increased during cold storage. These changes in volatile composition revealed three distinct storage stages across the cultivars, with the middle stage marking a critical turning point in volatile flavor quality. Among the cultivars, ZYP9 and ZY8 exhibited better adaptability to cold storage than JC. The reduction in key esters, coupled with the increase in alcohols and aldehydes, led to altered aroma profiles and the development of off-flavors in cold-stored peaches. Overall, this study provides valuable insights into the dynamic changes in flavor volatiles during postharvest storage and contribute to a deeper understanding of aroma quality in stored peaches.
研究领域:
食品科学
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植物生理学
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Food Chemistry-X
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2025
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IF 8.2
Yanxia Xie,Zixi Yang,Yuanmin Zhu,Xuemin Chen,Mengjie Lei,Xiaodi Jin,Wenwen Jin,Chunhua Fu,Longjiang Yu
Tea aroma critically influences consumer preference. Pantoea camelliae Z09, isolated from Yunnan sun-dried green tea, enhances the rose-honey aroma of fermented tea infusion. This study investigated aroma formation during liquid-state fermentation using GC–MS, GC-IMS, and molecular docking. GC–MS and GC-IMS identified 223 and 74 volatile organic compounds (VOCs), respectively, including alcohols, ketones, and esters. Six key aroma-active compounds were identified via relative odor activity value (ROAV), while orthogonal partial least squares discriminant analysis (OPLS-DA) revealed 49 differential VOCs driving aroma evolution. By integrating ROAV, OPLS-DA, abundance analysis, and molecular docking, 29 major VOCs were linked to the rose-honey profile, with phenylethyl alcohol as the dominant contributor. Their binding to olfactory receptors involved noncovalent interaction. A flavor wheel was constructed to visualize the aroma profile. This study is the first to elucidate how bacteria influence the aroma of tea infusion through liquid-state fermentation, offering insights for the development of specialty tea products.
研究领域:
食品科学
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微生物学
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分析化学
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生物信息学
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FOOD RESEARCH INTERNATIONAL
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2024
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IF 7
Jingyu Li,Yuping Zhang,Renyu Zhang,Rujie Yang,Qianli Ma,Zhongshuai Wang,Pi Li,Jiangtao Xing,Peng Gao,Huan Liu,Hansheng Gong
Lipids are the key matrix for the presence of odorants in meat products. The formation mechanism of odorants of air-fried (AF) pork at 230 °C was elucidated from the perspectives of lipids and heat transfer using physicochemical analyses and multidimensional statistics. Twenty-nine key aroma compounds were identified, with pyrazines predominantly contributing to the roasty aroma of air-fried roasted pork. Untargeted lipidomics revealed 1184 lipids in pork during roasting, with phosphatidylcholine (PC), phosphatidylethanolamine (PE), and triglyceride (TG) being the major lipids accounting for about 60 % of the total lipids. TG with C 18 acyl groups, such as TG 16:1_18:1_18:2 and TG 18:0_18:0_20:3, were particularly significant in forming the aroma of AF pork. The OPLS-DA model identified seven potential biomarkers that differentiate five roasting times, including PC 16:0_18:3 and 2-ethyl-3,5-dimethylpyrazine. Notably, a lower specific heat capacity and water activity accelerated heat transfer, promoting the formation and retention of odorants in AF pork.
研究领域:
食品科学
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分析化学
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Frontiers in Nutrition
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2024
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IF 4
Yanchi Zhou,Jingtao Cui,Qiaozhu Wei,Long Wu,Tian Li,Weimin Zhang
Background: Aroma significantly influences the quality of rambutan seed oil. Nonetheless, few studies have examined the volatile composition of rambutan seed oil. Thus, there is a need for a comprehensive characterization of the aroma profile of rambutan seed oil.Methods: This study systematically investigated and compared the aroma characteristics of three types (BR-4, BR-5 and BR-7) of rambutan seed oils using HS-SPME-GC-MS and HS-GC-IMS techniques, augmented by chemometric modeling.Results: GC-MS identified 135 volatile compounds, primarily hydrocarbons and esters, while GC-IMS characterized 35 compounds, mainly aldehydes and alcohols. Multivariate statistical analyses revealed significant differences in the aroma profiles among the oil samples. BR-5 exhibited the highest levels of aldehydes and hydrocarbons, whereas BR-7 demonstrated the highest content of esters and ketones. 21 and 15 differentially volatile compounds were extracted from the datasets obtained via GC-MS and GC-IMS. These compounds primarily comprised esters (floral and fruity) and aldehydes (green and fatty), interacting to create the distinctive aroma profiles of the three rambutan seed oils.Conclusion: This study provides theoretical support for evaluating the flavor characteristics and utilization potential of rambutan seed oil.
研究领域:
食品科学
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分析化学
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FOOD CHEMISTRY
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2024
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IF 8.5
Yueping Wang,Yequn Huang,Lianping Song,Hong Wang,Li Wan,Jinqian Pang,Wenjuan Liang
Insight investigation on both edible pulps and inedible parts involving inflorescence axis and shreds of Artocarpus heterophyllus Lam were carried out, a total of 98 VOCs and 201 masses were identified by the combination of HS-SPME-GC–MS and PTR-TOF-MS. Among them, according to the consistency of OAV and results of VIP > 1, p < 0.05, compounds methyl isovalerate ( A2 ), 3-methylbutyl acetate ( A5 ) and octanoic acid, ethyl ester ( A21 ) were recognized as aroma markers to distinguish the pulps, shreds and inflorescence axis. Meanwhile, the inflorescence axis (IC 50 : 1.82 mg/mL) and shreds (IC 50 : 16.74 mg/mL) exhibited more excellent antioxidant potency than pulps (IC 50 : 17.43 mg/mL) in vitro . These findings validated the feasibility of coupling HS-SPME-GC–MS and PTR-TOF-MS for rapid detection of characteristic VOCs of this plant, and offered new prospect of fragrance utilization and waste management of the edible and inedible parts of A. heterophyllus fruit.
研究领域:
植物科学
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分析化学
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食品科学
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INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
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2023
·Vol. 24
·期 19
·14988
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IF 5.6
Yuan Zhong,Zhilong Jia,Hailong Zhou,Dan Zhang,Guichen Li,Jihua Yu
The ultrasonic cell disruption method was used to efficiently extract isothiocyanates and other volatile compounds from radish microgreens. A total of 51 volatiles were identified and quantified by headspace solid-phase micro-extraction and gas chromatography–mass spectrometry (HS-SPME/GC–MS) in four radish microgreen cultivars, mainly including alcohols, aldehydes, isothiocyanates, sulfides, ketones, esters, terpenes, and hydrocarbons. The correlation between cultivars and volatile compounds was determined by chemometrics analysis, including principal component analysis (PCA) and hierarchical clustering heat maps. The aroma profiles were distinguished based on the odor activity value (OAV), odor contribution rate (OCR), and radar fingerprint chart (RFC) of volatile compounds. This study not only revealed the different flavor characteristics in four cultivars but also established a theoretical basis for the genetic improvement of radish microgreen flavors.Keywords:flavor;volatile compounds;radish microgreens;ultrasonic cell disruption;GC–MS
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ANALYTICAL AND BIOANALYTICAL CHEMISTRY
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2018
·Vol. 410
·期 14
·3325-3335
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IF 3.307
Liu Yue,Lu Shan,Zhao Liang,Dong Xin,Zhu Zhenyu,Jin Yongsheng,Chen Haisheng,Lu Feng,Hong Zhanying,Chai Yifeng
Studies have documented the potential antitumor activities of glaucocalyxin A (GLA), an ent-kaurene diterpenoid isolated from Rabdosia japonica . However, the metabolic mechanism underlying the antitumor activity of GLA remains largely unknown. The effects of GLA on the metabolome of human liver cancer cells using GC/MS- and LC/MS-based metabolic profiling have been investigated. An untargeted metabolomics approach in conjunction with orthogonal projection to latent structures–discriminant analysis (OPLS-DA) has been developed to characterize the metabolic modifications induced by GLA treatment in human hepatoma cell line SMMC7721. Results demonstrated that cells cultured in the presence or absence of GLA displayed different metabolic profiles: the treatment induced an increased purine metabolism, pyrimidine metabolism, and sphingolipid metabolism and a decreased amino acid metabolism. At the same time, GLA treatment induced cell apoptosis and cell cycle arrested at G2/M phase in a dose-dependent manner. In addition, two representative apoptosis-inducing cytotoxic agents were selected as positive control drugs to validate the reasonableness and accuracy of our metabolomic investigation on GLA. The study displayed a systemic metabolic alteration induced by GLA treatment, showing the impaired physiological activity of SMMC7721 cells, which also indicated anti-proliferative and apoptotic effects of GLA. In the meantime, GC/MS- and LC/MS-based metabolomics applied to cell culture enhanced our current understanding of the metabolic response to GLA treatment and its mechanism; such an approach could be transferred to study the mechanism of other anticancer drugs.
A systemic metabolic alteration induced by glaucocalyxin A (GLA) treatment of SMMC-7721 cells
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FOOD CONTROL
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2023
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IF 6
Ziming Xie,Dequan Zeng,Jingwen Wang,Mouming Zhao,Yunzi Feng
In the present work, a dispersive liquid-liquid microextraction (DLLME) method combined with gas chromatography-mass spectrometry (GC-MS) was successfully developed for accurate determination of aroma-active components in soy sauce . Several key experimental parameters were optimized, including the type of dispersant, vortex time and the volume ratio of extractant and dispersant. The optimal conditions were 1200 μL acetone as dispersant, 800 μL dichloromethane as extractant and 3 min of vortex mixing. The proposed method was validated, achieving good linearities with R 2 ≥ 0.9941, recoveries between 82 and 129% with 4-hydroxy-2,5-dimethyl-3(2H)-furanone (HDMF) and 4-hydroxy-2 (or 5)-ethly-5 (or 2)-methyl-3(2H)-furanone (HEMF) within 84–103%, relative standard deviations ranging from 0.02 to 8.60% with HDMF and HEMF between 0.26 and 1.44%, and limits of detection and limits of quantification in the range of 0.08–35.95 μg/L and 0.25–119.83 μg/L, respectively. The entire sample processing with DLLME was completed in roughly 15 min with a total consumption of 2 mL of organic solvent, and 93 volatiles identified in the obtained extracts, with 87.1% (81 volatiles) showing relative standard deviations lower than 10%. Compared to conventional liquid-liquid extraction (LLE), DLLME exhibited obvious advantages of simplicity, rapidity, stability and low solvent consumption, favouring the extraction of acids and ketones. This is the first application of the DLLME technique for the analysis of aroma compounds in soy sauce and is suitable for rapid determination of key aroma compounds like HDMF and HEMF, especially for routine detection and large batch analysis of soy sauce, which can provide reliable information for soy sauce flavour analysis.
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MOLECULES
·
2023
·Vol. 28
·期 5
·2216
·
IF 4.6
Baohong Song,Wei Wang,Ruipeng Liu,Jinjin Cai,Yuanyuan Jiang,Xuemei Tang,Hongfei Wu,Hui Ao,Lu Chen
The rhizome ofAtractylodes lancea(RAL) is a well-known Chinese herbal medicine (CHM) that has been applied in clinical settings for thousands of years. In the past two decades, cultivated RAL has gradually replaced wild RAL and become mainstream in clinical practice. The quality of CHM is significantly influenced by its geographical origin. To date, limited studies have compared the composition of cultivated RAL from different geographical origins. As essential oil is the primary active component of RAL, a strategy combining gas chromatography-mass spectrometry (GC-MS) and chemical pattern recognition was first applied to compare the essential oil of RAL (RALO) from different regions in China. Total ion chromatography (TIC) revealed that RALO from different origins had a similar composition; however, the relative content of the main compounds varied significantly. In addition, 26 samples obtained from various regions were divided into three categories by hierarchical cluster analysis (HCA) and principal component analysis (PCA). Combined with the geographical location and chemical composition analysis, the producing regions of RAL were classified into three areas. The main compounds of RALO vary depending on the production areas. Furthermore, a one-way analysis of variance (ANOVA) revealed that there were significant differences in six compounds, including modephene, caryophyllene, γ-elemene, atractylon, hinesol, and atractylodin, between the three areas. Hinesol, atractylon, and β-eudesmol were selected as the potential markers for distinguishing different areas by orthogonal partial least squares discriminant analysis (OPLS-DA). In conclusion, by combining GC-MS with chemical pattern recognition analysis, this research has identified the chemical variations across various producing areas and developed an effective method for geographic origin tracking of cultivated RAL based on essential oils.Keywords:Atractylodes lancea;GC-MS;essential oil;chemical pattern recognition analysis;geographic origin
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