JOURNAL OF CHROMATOGRAPHY A
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2022
·
IF 4.601
Jin-Hao Zhu,Qian Mao,Si-Yu Wang,Hui Liu,Shan-Shan Zhou,Wei Zhang,Ming Kong,He Zhu,Song-Lin Li
Short-chain fatty acids (SCFAs) play key roles in maintaining health and treating disease. Quantification of important fecal SCFAs is necessary to facilitate the clarification of their biological roles. However, the existing quantifying methods mainly depend on complicated precolumn derivatization, and/or are unable to determine formic acid, a SCFA commonly associated with toxicity. In this study, a direct gas chromatography-mass spectrometry (GC-MS) method for simultaneous quantification of ten SCFAs including formic acid in rat feces was developed. The approach was optimized in terms of chromatographic and spectrometric conditions as well as sample preparation. DB-FFAP capillary column with temperature programming was used to get baseline separation and symmetrical peak shape of SCFAs without precolumn derivatization in a relatively short running time (8 min). Multiple reaction monitoring (MRM) scan mode was employed to enhance the sensitivity and selectivity of SCFAs. Acidification with 50% HCl and immediate extraction with diethyl ether were utilized to achieve sample preparation of ten SCFAs from feces. Furthermore, the developed method was validated with wide linear range, high sensitivity and precision, low matrix effect and acceptable accuracy. The established method was successfully applied to compare the contents of fecal SCFAs between normal and immunosuppressed animal models.
研究领域:
分析化学
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生物化学
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药理学
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产品关联
DOI
PubMed
高影响因子
RSC Advances
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2025
·Vol. 15
·期 50
·42354-42363
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IF 4.6
Hongjing Yang,Jiandong Zhang,Chen Liu,Kai Song,Yunzhen Gao,Jinbin Wei,Yanling Liu,Zhipeng Zang,Zhen Wang
In this work, a novel classification model for flue-cured tobacco aroma types is presented by integrating chemometric modeling with quantitative aroma component analysis. Three representative types of flue-cured tobacco samples were selected for their distinct flavor profiles and commercial importance. Sensory characteristics were quantified by descriptive analysis of a trained panel. Gas chromatography-triple quadrupole tandem mass spectrometry (GC-MS/MS) was employed to rapidly identify the aroma components. The aroma types of flue-cured tobacco were studied using correlation analysis, hierarchical clustering, principal component analysis (PCA), and discriminant analysis. In total, 31 aroma components of flue-cured tobacco were identified by GC-MS/MS. Each flue-cured tobacco sample was first assigned an aroma style based on geographical origin and subsequently corroborated by the descriptive panel. Correlation analysis successfully identified compounds related to aroma substances and the descriptive analysis indices of flue-cured tobacco. Cluster analysis cleanly segregated the samples into the three predefined aroma types. Six principal components were extracted from the PCA to construct the discriminant model. Internal and cross-validation both confirmed the discriminant model's reliability and accuracy. This study evaluated the potential of using tobacco aroma components to distinguish and classify flue-cured tobacco aroma types.
研究领域:
分析化学
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食品科学与技术
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化学计量学
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香气与风味化学
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烟草科学
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DOI
PubMed
高影响因子
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY
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2025
·
IF 3.1
Wang Wei,Chen Yujie,Shi Mengyao,Dang Yunyang,Li Zhao,Song Zhiwei,Yang Yiwen,Hou Zhiqiang
The thermal decomposition mechanism of tert-butyl peroxybenzoate (TBPB) was investigated by experiment and molecular simulation in consideration of the instability of O–O bond. A single exothermic peak during the decomposition of TBPB was found in the range of 348.17–475.26 K with 70.50–131.91 kJ mol −1 activation energy, releasing 1201.30 ± 124.18 J g −1 heat. The effect of temperature on the decomposition pathways of TBPB was studied by gas chromatography/mass spectrometry and Gaussian. The cleavage of the O–O bond represented the initial and most critical rate-determining step in the thermal decomposition of TBPB. This process required endothermic energy to overcome the energy barrier of 108.3 kJ mol −1 , yielding two core intermediates: C 6 H 5 COO· and (CH 3 ) 3 CO·. These radical species subsequently underwent a series of spontaneous radical chain reactions driven by thermal effects. The final products, (CH 3 ) 2 CO, was firstly detected at 377.15 K due to the decomposition of (CH 3 ) 3 CO·. At 384.15 K, C 6 H 5 COO· broke to form C 6 H 5 ·, which reacted with ·H/·CH 3 to generate C 6 H 6 and C 6 H 5 CH 3 . The other C 6 H 5 COO· reacted with ·H/·CH 3 to form C 6 H 5 COOH and C 6 H 5 COOCH 3 overcoming 33.3 and 73.2 kJ mol −1 energy barriers, which broke up above 398.15 K to produce large amounts of C 6 H 6 and CH 3 C 6 H 5 . The results provide a detailed depiction of the complete, continuous thermal decomposition network of TBPB from initiation to final products, particularly concerning secondary decomposition of intermediates. This lays the foundation for developing targeted strategies, such as radical inhibition at critical stages, to enhance the safety of TBPB storage and transportation.
研究领域:
化学安全
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物理化学
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热分析
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计算化学
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反应动力学
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产品关联
DOI
高影响因子
BIOMEDICAL CHROMATOGRAPHY
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2017
·Vol. 32
·期 2
·e4087
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IF 1.613
Jing Wei,Jun Gao,Xinghong Ding
A urine metabolomics method based on gas chromatography–mass spectrometry was developed in order to investigate the metabolite characteristics of systemic lupus erythematosus (SLE) and the therapeutic effects of Jieduquyuziyin prescription. The urinary metabolic profiles in urine specimens of the SLE model mice (MRL/lpr) group, prednisone acetate-treated SLE mouse group, Jieduquyuziyin prescription-treated SLE mouse group, and control group (C57BL/6 J) after the administration were analyzed by gas chromatography–mass spectrometry. These metabolic profiles were then processed by multivariate analysis, in particular Mass Profiler Professional, SIMCA-P and partial least-squares discriminant analysis. According to the partial least-squares discriminant analysis results, the SLE model group and the control group were obviously separated, indicating that the incidence of SLE had a greater impact on the metabolic network, and the SLE model group had significant difference compared with the control group in urine metabolites. Eleven differential metabolites were identified to be related to SLE, and the results of differential metabolite identification showed that the metabolites were mainly related to energy metabolism and amino acid metabolism pathway. These results can provide an experimental basis for further exploring the mechanism of traditional Chinese medicine in the treatment of SLE.
研究领域:
代谢组学
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药理学
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中医中药
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自身免疫性疾病
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分析化学
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DOI
高影响因子
FOOD CHEMISTRY
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2025
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IF 9.8
Yunxiao Zhu,Yang Liu,Qiu Sun,Jia Chen,Mengling Tu,Yehua Han,Xianjiang Li
Free short-chain fatty acids (FSCFAs) are recognized as essential nutrients in infant formula. This study aims to develop a rapid, sensitive, and efficient method for analyzing seven FSCFAs in infant formula. The sample preparation process utilized an acetonitrile-anhydrous magnesium sulfate system for the FSCFAs extraction. The enriched FSCFAs were derivatized using butanol-acetyl chloride to enhance stability and chromatographic separation. Analysis of the resulting fatty acid butyl esters (FABEs) was performed using gas chromatography-tandem mass spectrometry (GC–MS/MS). Under optimized conditions, the chromatographic method achieved baseline separation of seven FABEs within 14.8 min, demonstrating excellent linearity and reproducibility. The limits of detection and quantification ranged from 12.0 to 34.9 ng/g and 40.0 to 116.5 ng/g, respectively. In the tested real samples, six FSCFAs were successfully detected. These findings provide a scientific basis for optimizing the nutritional composition of infant formula and improving its similarity to human milk.
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产品关联
DOI
PubMed
高影响因子
Food Chemistry-X
·
2025
·
IF 8.2
Yiqing Luo,Lei Hu,Kai Chen,Junyu Xu,Mengting Xiao,Shimeng Li,Yiying Yang,Ying Wang,Zhaoqi Xie,Shaohua Zeng,Chunsong Cheng
Schisandra sphenanthera fruit, a popular wild berry widely used for beverages industrial material in northeast Asian regions, urgently requires origin tracing technologies for adapting to the market rule of ‘better quality, better price’. This study first employed gas chromatography–mass spectrometry to analyze the cuticular wax of S. sphenanthera fruits from three main ecologically distinct production areas in China. The results showed that high levels of fatty acids (FA) and long-chain primary alcohols (LPA, C ≥ 26) were detected in the southwestern region (FA: 2.66 μg/cm 2 and LPA: 2.02 μg/cm 2 ); The highest aldehyde (2.12 μg/cm 2 ) and lowest sterol (0.50 μg/cm 2 ) content were detected from the central region; The lowest total wax (14.52 μg/cm 2 ) and higher sterol content (0.16 μg/cm 2 ) were detected in the eastern region. This study provided five indicative wax tracers firstly that serve as geographical indicators, enhancing knowledge of their ecological adaptability while establishing traceable chemical markers for geographical origin tracing.
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产品关联
DOI
高影响因子
Journal of Chemistry
·
2019
·
IF 1.727
Yuchao Feng,TianXin Fu,Liyuan Zhang,Changyuan Wang,Dongjie Zhang
The analytical method for the metabolomics of the 60 rice seeds from two main rice origins in Heilongjiang Province was developed based on gas chromatography coupled with mass spectrum. The specific differential metabolites between two rice origins were identified, and the distinguish of the two main origins was illustrated by using the R software platform with XCMS software package for gas chromatography coupled with mass spectrum data processing, combined with multivariate statistical analysis software. The result indicated that the 173 peaks were detected, and 54 of which were structurally identified, covering amino acids, aliphatic acid, sugar, polyols, and so on. By comparing the data of Wuchang and Jiansanjiang origins, it was found that there were 9 special metabolites in Wuchang origin and 8 special metabolites in Jiansanjiang origin. The 10 differential metabolites with significant changes (, VIP ≥ 1) were filtrated. It is indicated that the differential metabolites of rice carry information of their origin and there are the differences in the metabolites of rice in two main origins. The proposed method is expected to be useful for the metabolomic researches of rice.
研究领域:
农业科学
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植物科学
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分析化学
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代谢组学
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产品关联
DOI
高影响因子
JOURNAL OF ANALYTICAL AND APPLIED PYROLYSIS
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2016
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IF 3.652
Kuan Ding,Zhaoping Zhong,Bo Zhang,Jia Wang,Addy Min,Roger Ruan
Pyrolysis of waste tire with HY, HZSM-5 (HZ) and purified attapulgite (PA) catalysts to produce valuable aromatic hydrocarbons has been carried out in a Pyrolyzer- Gas Chromatograph/Mass Spectrum (Py-GC/MS) reactor. Likewise, d -limonene and polybutadiene rubber (BR), which played important roles in the pyrolysis process of waste tire, has also been pyrolyzed in the Py-GC/MS reactor with these catalysts. Based on the product distribution, the catalytic pyrolysis mechanisms of d -limonene were proposed, while those of BR were extended. With these mechanisms, the catalytic pyrolysis characteristics of waste tire could be explained reasonably. Results showed that HY promoted a dramatic increase of aromatics from pyrolysis of d -limonene and BR, leading to the considerable growth of aromatics in the degraded products of waste tire. The shape selectivity of HZ to mono-cyclic aromatics performed effectively in the pyrolysis of BR, yet it exhibited a weak performance in the pyrolysis of d -limonene. As a result, upon the catalytic pyrolysis of waste tire, HZ was inferior to HY in the aromatization ability. However, the selectivity of HZ to BTXE (benzene, toluene, xylene and ethylbenzene) was superior to that of HY. PA performed a weaker catalytic ability in promoting the production of aromatics during the pyrolysis of d -limonene, BR and waste tire.
研究领域:
化学工程
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环境科学
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产品关联
DOI
高影响因子
Analytical Methods
·
2016
·Vol. 8
·期 19
·3953-3958
·
IF 1.915
Zhiqing Xun,Jinfeng Huang,Xiu-Ying Li,Senyu Lin,Shuang He,Xindong Guo,Yanping Xian
By utilizing gas chromatography tandem mass spectrometry (GC/MS) and QuEChERS purification technology, a new method was developed for the detection of seven acrylate compounds (methyl methacrylate, butyl acrylate, sec-butyl acrylate, 2-ethylhexyl acrylate, glycidyl methacrylate, n-octyl acrylate, and N-octyl methacrylate) in food contact paper products. Hexane was used as the extraction solvent and carbon nanotubes were used as adsorbents during the QuEChERS purification. The acrylates were separated by an ultra-inert column (DB-5MS UI) and detected in the electron ionization mode of MS with selected ions monitoring (SIM). Under the optimal conditions, the calibration curves for the seven analytes were linear in the range of 5.0–1000 μg L−1 with the correlation coefficients higher than 0.9984. The quantitation limits of the method (S/N = 10) of these acrylates were in the range of 50.0–100.0 μg kg−1. The mean recoveries for paper products at three spiked concentration levels of 50.0–1000 μg kg−1 were in the range of 82.1–106.5%, and the relative standard deviations (RSDs, n = 6) ranged from 1.5% to 5.6%. This method is accurate, simple and rapid, and could be applied to the detection of acrylates in food contact paper products.
研究领域:
分析化学
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食品安全
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产品关联
DOI
高影响因子
Foods
·
2022
·Vol. 11
·期 9
·1176
·
IF 5.561
Wenjie Wang,Zhiwen Zhang,Xiaoying Liu,Xiaoji Cao,Lianzhu Wang,Yuting Ding,Xuxia Zhou
Malondialdehyde (MDA) is one of the representative end products under lipid peroxidation, indicating the degree of lipid oxidation in foods. However, compounds in pickled products, especially the nitrite in salted lean pork can react with MDA under the acidic condition, leads to the loss of MDA and an underestimation on lipid oxidation through the conventional assay. In this study, the quantification for MDA in the sample containing sodium nitrite were found lacking accuracy by the thiobarbituric acid (TBA) assay and chromatography assay based on alkaline hydrolysis as the reaction between them were difficult to be completely inhibited. Among other trials, the improvement GC-MS analysis utilizing deuterium substituted MDA (MDA-d2) as an internal standard and applying perfluorophenylhydrazine (PFPH) as a derivative reagent can reduce the deviations from the presence of nitrite in the salted lean pork meat and the recovery is between 93.9% and 98.4% and coefficient of variation for the intermediate precision is between 1.1 and 3.5% using the method. The advanced gas chromatograph mass spectrometer (GC-MS) assay also has a very low detection limit (0.25 ng/mL) with both hydrolysis types.Keywords:malondialdehyde;lipid peroxidation;pickled products;nitrite;GC-MS
研究领域:
食品科学
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分析化学
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产品关联
DOI
PubMed
高影响因子
Science China-Technological Sciences
·
2023
·Vol. 66
·期 8
·2258-2270
·
IF 4.6
Wang Na,Gu An,Lei Yong
Lacquer is the main raw material of lacquerware, while UV-irradiation is an important factor leading to its aging. In order to investigate the aging behavior of urushi lacquer film under UV-irradiation, and to propose parameters that can be used to evaluate its aging degree, the micro-UV/Py-GC/MS system has been applied in the present work to enrich and identify volatile products released by urushi film during aging on the one hand, and to investigate micro-amount and conventional urushi films with different aging degrees on the other hand, in addition, representative historical samples have also been investigated. Volatile products released by urushi film demonstrate that during UV-irradiation, polysaccharides wrapping urushiol polymer would be first degraded to generate furans and alcohols, and then urushiol polymer would undergo photo-oxidation and break of molecular chain, mainly generating oxidation products including aldehydes, organic acids, and ketones, as well as a small number of alkyl benzenes and hydrocarbons. Py-GC/MS analysis of micro-amount urushi films with different aging degrees indicates that UV-irradiation is more destructive to aliphatic chains in urushiol polymer, but it also can accelerate the polymerization of micro-amount urushi film. Py-GC/MS analysis of conventional urushi films indicates that with the increase of aging degree, the total chromatographic peak area ratio of hydrocarbons to benzene derivatives gradually increases, the peak area ratio of 3-pentadecenyl-catechol to 3-pentadecyl-catechol gradually decreases, and the peak area ratio of aging products of urushiol to 3-pentadecyl-catechol gradually increases. The above parameters were further used to evaluate the aging degree of two urushi-contained samples separately collected from the surface and interior of a carved lacquer panel in the Forbidden City, and evaluation results are in accord with the natural aging law and further verify the reliability of the proposed parameters. Research results of the present work can lay a foundation for the in-depth study of the UV-irradiation aging mechanism of urushi.
研究领域:
材料科学
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文物保护
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产品关联
DOI
高影响因子
JOURNAL OF FOOD COMPOSITION AND ANALYSIS
·
2023
·
IF 4.3
Jiangwei Wen,Jiayu Li,Dong Wang,Chao Li,Albert Robbat,Liya Xia
Headspace solid-phase microextraction (HS-SPME) combined with gas chromatography–mass (GC–MS) is the most often used technique for the analysis of volatile organic compounds (VOCs). When coupled with machine-learning algorithms, the two provide the means to differentiate the volatile metabolome of foods from different origins. In this study, the volatile metabolites of winter jujube, a fruit protected by China and the European Union (EU) based on geographical indications (GI), was analyzed by HS-SPME–GC–MS. Extreme gradient boosting (XGBoost) was applied, for the first time, to evaluate differences in winter jujube grown in four distinct regions. Locational differences yielded 33 VOCs that differed by functionality and concentration with a recurrence probability of ≥ 60%. Zhanhua winter jujube contained the most abundant VOCs, with Yuncheng winter jujube the least. The 33 winter jujube VOCs were analyzed by random forest (RF), support vector machine (SVM), and XGBoost to identify the place of origin. The discrimination rates were about 85% using RF, about 93% using SVM, and about 98% with XGBoost. Compared to RF and SVM algorithms, XGBoost was more efficient, producing higher accuracy rates, and providing new opportunities for origin traceability.
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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农业科学
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产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）