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Foods · 2026 ·Vol. 15 ·期 15 ·2722 · IF 6

Comparative Volatile Profiling Reveals the Chemical Association of Huangshui with Fermented Grains, Pit Mud, and Nongxiangxing Baijiu

Wei Cheng,Na Li,Qingyun Zhu,Gengdian Liu,Xiaoyun Hao,Chao Jiang,Lele Zhang,Xianfeng Du

Huangshui (HS), fermented grains (FG), and pit mud (PM) are closely connected during the fermentation of Nongxiangxing baijiu (NXB); however, the contribution of HS to the differences in flavor profiles across PM, FG, and distilled baijiu has not been fully elucidated. Herein, instrumental techniques of electronic nose (E-nose), headspace gas chromatography–ion mobility spectrometry (HS-GC-IMS), and headspace solid-phase microextraction coupled with gas chromatography–mass spectrometry (HS-SPME-GC-MS) were used to compare the volatile profiles of HS, FG, PM, and two quality grades of NXB. E-nose analysis revealed that PM exhibited stronger signals related to sulfur-containing, organic, and terpene-associated compounds. Gas chromatography indicated that special-grade baijiu had a more favorable ethyl caproate/ethyl lactate ratio than superior-grade baijiu. Furthermore, HS-GC-IMS revealed different volatile profiles of the samples. Up to 183 volatile organic compounds (VOCs) were identified via HS-SPME-GC-MS, with esters and acids being the dominant classes. Multivariate analysis showed close relationships among HS, FG, and PM, and 35 VOCs were identified as important discriminatory compounds. These results suggest the differences and similarities in VOCs among the HS, FG, PM, and NXB samples, indicating that HS is chemically associated with both FG and PM. This study provides useful insights into HS utilization and quality regulation of NXB through the effective management of HS.

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JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY · 2026 ·Vol. 74 ·期 34 ·27218-27234 · IF 6.7

Identification of Key Aging-Related Aroma Compounds in Sesame-Flavor Baijiu via Chemometrics and Molecular Docking: Insights into Flavor Formation Mechanisms

Lyu Xiaotong,Wang Keen,Zhou Meiyi,Dong Yuchen,Deed Rebecca C.,Lin Liangcai,Wang Guoming,Li Yanke,Ren Changcheng,Zhu Yan,Wei Chunhui,Zhang Cuiying

On the basis of 12 sesame-flavor Baijiu spanning multiple vintages, this study systematically revealed aging patterns through chemometrics, sensory, physicochemical, and molecular docking analyses. Sensory profiling showed that aging enhanced sesame and aged aromas while weakening fruity and alcoholic notes. Physically, prolonged aging increased the particle size, regularized the morphology, and intensified yellowing. Gas chromatography–olfactometry–mass spectrometry and omission tests confirmed 21 key aroma contributors to aging traits. Molecular docking demonstrated their strong binding to olfactory receptors, with longifolene exhibiting the highest affinity, suggesting that receptor binding enhances perceived aging characteristics. Crucially, statistical change-point analysis identified the third year of aging as the volatile kinetic transition point, while multidimensional sensory, physical, and chemical cross-validation highlighted 5 years as a key empirical maturation reference. The subsequent 5–12-year period constitutes a continuous maturation phase, where sensory complexity dynamically evolves. These findings elucidate flavor evolution mechanisms, offering practical guidance for optimizing production planning, minimizing overaging losses, and authenticating aged sesame-flavor Baijiu.

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FOOD CHEMISTRY · 2025 · IF 9.8

Unveiling aroma evolution in Chinese Te-flavor baijiu with ageing times using GC-IMS, GC-O-QTOF and electronic sensory techniques

Jinying Zhou,Wenjun Rao,Shuai Hu,Xin Li,Linghua Ouyang,Shuilan Zhu

Te -flavor Baijiu is renowned for its complex sensory profile, which evolves significantly during ageing, though the aroma-active compounds driving these changes remain underexplored. To systematically evaluate the effects of ageing duration on its flavor properties, this study conducted a comparative analysis of samples aged for 0, 3, 5 and 10 years. The results demonstrated that esters exerted predominant influence on flavor development during ageing. In the initial ageing periods, ester concentrations increased markedly, with ethyl hexanoate emerging as a pivotal compound due to its high concentration and substantial odor contribution. Notably, distinct differences in aroma and taste were observed across ageing periods, with fresh Baijiu (0Y) exhibiting higher sweetness. Multivariate statistical analysis revealed distinct aroma profiles across ageing periods and identified 13 key aroma compounds that form the unique flavor skeleton of Te -flavor Baijiu. This study elucidates the flavor evolution dynamics during the ageing process of Te -flavor Baijiu, providing fundamental insights for process refinement and quality control in Baijiu production.

CAS / MDL: 589-62-8 628-63-7
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FOOD RESEARCH INTERNATIONAL · 2026 · IF 8.8

Digital transformation of Jiangxiangxing Baijiu production: integrating flavor compound analysis, machine learning recognition, and genetic algorithm blending of multi-rounds

Xiaotong Lyu,Qi Jiang,Kemin Linghu,Yifei Zhou,Mengqian Yu,Chunhui Wei,Liangcai Lin,Qi Zhou,Zhengshu Zhou,Cuiying Zhang

The blending of Jiangxiangxing Baijiu is achieved through the specific proportional blending of base liquors from distinct distillation rounds, characterized by significant flavor variations attributed to differing volatile and non-volatile flavor compounds. To explore digital-assisted blending methods, sensory profiles of each round were first established to identify characteristic descriptors. Flavoromics analysis was then systematically applied to determine the types, concentrations, and variation patterns of flavor compounds. An 8-sensor electronic nose was built for multi-round Jiangxiangxing Baijiu. Based on flavoromics data, two intelligent models were innovatively developed: a machine learning-based recognition model utilizing electronic nose and chromatographic data for accurate round identification, and a genetic algorithm-based optimization model incorporating a multidimensional flavor compound dataset for intelligent blending. The optimized genetic algorithm model, validated by sensory evaluation and chromatographic analysis, was selected as the superior model for Jiangxiangxing Baijiu blending, providing a scientific basis for the digital transformation of traditional blending techniques.

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FOOD CHEMISTRY · 2022 · IF 9.231

Changes in lipids and aroma compounds in intramuscular fat from Hu sheep

Jing Li,Youyou Yang,Chaohua Tang,Shengnan Yue,Qingyu Zhao,Fadi Li,Junmin Zhang

Intramuscular fat (IMF) content is associated with lamb flavor and largely varies between individuals of the same breed. However, studies investigating the effects of IMF variations on lipid profiles and aroma compounds are limited. Here, we performed lipidomic and volatilomic profiling of high-IMF and low-IMF Hu lambs. Triglycerides and diglycerides in the high-IMF group were significantly higher than those in the low-IMF group ( p  < 0.05). Seventy-nine of 842 lipids identified were significantly different between the groups under positive and negative ion modes (variable importance in projection > 1, p  < 0.05). Volatilomic analyses revealed that the aroma profiles also differed between the groups. Fifteen aroma compounds, mainly originating from lipid oxidation, could be responsible for this difference. Thus, our findings provide a comprehensive understanding of the increases in IMF content that drive consumers’ satisfaction and also provide a basis for underpinning breeding value for IMF.

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Advanced Fiber Materials · 2022 ·Vol. 4 ·期 5 ·1219-1232 · IF 12.958

Constructing Nanoscale Topology on the Surface of Microfibers Inhibits Fibroblast Fibrosis

Jiao Yongjie,Li Xiaojing,Chen Jinjie,Li Chaojing,Liu Laijun,Liu Xingxing,Wang Fujun,Chen Guang,Wang Lu

Fibrosis is a common problem in soft tissue regeneration, often caused by the differentiation of fibroblasts into myofibroblasts. Because of the nanoscale topology that regulates the mechanical transduction of cells, nanofibers or nanoparticles are commonly used to modulate fibroblast differentiation. However, the strength of nanofibers is insufficient, and the physiological toxicity of nanoparticles still remains to be verified. In this study, self-induced crystallization was used to construct nano-protrusions on the random and aligned polycaprolactone microfibers to regulate the behavior of fibroblasts. The results revealed that the mechanical properties of microfibers with a nanoscale topology were improved. Immunofluorescence staining manifested that nano-protrusions impeded the activation of integrins and vinculins, thereby inhibiting the nuclear transfer of Yes-associated protein, resulting in a decrease in the expression of α- smooth muscle actin. Nanoscale topology of microfibers hampered the activation of the Rho/ROCK signalling pathway. In general, we used a simple process to construct a fibrous scaffold with a micro-nano multilevel structure. This structure can hinder the transformation of fibroblasts into myofibroblasts on both random and aligned fibers, which is expected to prevent fibrosis. Graphical abstract

CAS / MDL: 628-63-7
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Journal of Cleaner Production · 2021 · IF 9.297

Acid recovering and iron recycling from pickling waste acid by extraction and spray pyrolysis techniques

Ya Gao,Tong Yue,Wei Sun,Dongdong He,Chenglong Lu,Xinzhuang Fu

Acid recovering and iron recycling from pickling waste acid are the desired goal of the steel mills for current ecological requirements and economic benefit. This study proposed a novel method to treatment the pickling waste acid using extraction separation of ferric chloride and hydrochloric acid , following by the spray pyrolysis of ferric chloride stripping liquor. Comparing the Ruthner method, the significant technical advantages of this method is the lower treatment load and operating costs for the spray pyrolysis process, attributing to the reuse of most hydrochloric acid without iron powder neutralizing. Different extractants (TBP, CYC, IA, OA, and PA) are compared to extract ferric ion from high-concentration hydrochloric acid solution and the optimum conditions are researched. Spectroscopic analysis is performed to characterize iron state in extractants. For the stripped solution, spray pyrolysis is employed to produce high-purity Fe 2 O 3 fine particles, meanwhile hydrochloric acid is recovered for following pickling procedure. The results showed that the effect of CYC under lower O/A ratio was better than that of TBP, and the opposite occurred at higher ratios. Three-stage extraction efficiency can reach over 80% at O/A = 2:1. The final O/A ratio of 1:1 was chosen for the stripping of iron-loaded extractants. Raman and UV–visible found that it was [FeCl 4 ] - anion that existed in Fe-loaded TBP and CYC. Spray pyrolysis at 1000 °C can obtain fine pure Fe 2 O 3 and hydrochloric acid. Eventually, a feasible technological process was put forward to recycle all chemicals and achieve zero emission of water and solid waste in the whole process.

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JOURNAL OF CHEMICAL THERMODYNAMICS · 2021 · IF 3.178

The solubility data, Hansen solubility parameter and dissolution thermodynamic properties of riluzole in twelve organic solvents

Huimin Niu,Zidan Cao,Xiaoqing Yang,Jiao Sha,Yu Li,Tao Li,Baozeng Ren

The solubility of riluzole in ethanol, n-propanol, n-butanol, n-pentanol, acetone, n-propyl acetate, n-amyl acetate, isopropyl acetate, N, N-dimethylacetamide (DMAC), 2-methoxyethanol, 2-propoxyethanol and acetonitrile was determined by laser detection under the external conditions of 278.15–323.15 K and 0.1 MPa. The experimental results imply that the solubility of riluzole in selected solvents is positively correlated with the temperature. The measured data was correlated with five thermodynamic models, including modified Apelblat model, λ h model, NRTL model, UNIQUAC model, and Two-Suffix Margules model. And the best correlation was found in the modified Apelblat model. The solubility sequence of riluzole in selected solvents was analyzed by Hansen solubility parameter (HSP) which was calculated by using group contribution method. Meanwhile, the influence of solute–solvent interaction on the solubility of riluzole was investigated by using molecular dynamics simulation and solvent effect model (KAT-LSER model). Also, the dissolution thermodynamic properties of the dissolution process were computed and discussed via Van't hoff model. The results show that the solvent has a notable effect on the dissolution behavior of riluzole and this is an entropy-driven and endothermic process.

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ENERGY · 2020 · IF 6.082

Structure-activity relationship for CO2 absorbent

Hongwei Li,Zhigang Tang,Zhimin He,Xia Gui,Longpeng Cui,Xian-zhong Mao

In order to show the structure-activity relationship for CO 2 absorbent, and identify or screen novel and efficient physical solvents of CO 2 , the constant-volume method, the Peng-Robinson equation of state , and a molecular simulation were used to investigate the impacts of type of functional groups, carbon chain length and number of functional groups for nine physical solvents. The three methods produced highly consistent results. Comparison of the CO 2 solubility in solvents with the same carbon numbers but different functional groups suggested that the ester group could promote CO 2 absorption. Investigation of the CO 2 solubility in solvents with one ester group but different carbon chain lengths revealed that longer carbon chains could enhance CO 2 absorption. Analyses of the CO 2 solubility of solvents with one and two ester groups demonstrated that more ester groups could further increase the CO 2 absorption. Therefore, the presence and number of ester groups and increased carbon chain length could promote CO 2 absorption. It provides direction and method for screening of highly efficient CO 2 absorbents and for the design and synthesis of new solvents.

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JOURNAL OF CHEMICAL THERMODYNAMICS · 2020 · IF 2.888

Thermodynamic modelling, Hansen solubility parameter and solvent effect of oxaprozin in thirteen pure solvents at different temperatures

Zidan Cao,Ruke Zhang,Xiaoran Hu,Jiao Sha,Gaoliang Jiang,Yu Li,Tao Li,Baozeng Ren

The solubility of oxaprozin in thirteen organic solvents (methanol (MeOH), ethanol (EtOH), n-propanol (n-PrOH), n-butanol (n-BuOH), n-pentanol (n-PeOH), methyl acetate (MeAC), ethyl acetate (EtAC), n-propyl acetate (n-PrAC), n-butyl acetate (n-BuAC), n-amyl acetate (n-AmAC), N,N-dimethylacetamide (DMAC), N,N-dimethylformamide (DMF), dimethyl sulfoxide (DMSO)) was determined using a laser monitoring method at atmospheric pressure in this work. The measured temperature range for all selected solvents is 278.15 K to 323.15 K except DMSO 293.15 K to 323.15 K. Through the entire studied temperature range, the results turned out that oxaprozin solubility in selected solvents has a positive correlation with temperature variation. Four mathematical models were employed to correlate the solubility data including two empirical models (modified Apelblat model, λh model) and two activity coefficient models (UNIQUAC model, NRTL model), with the modified Apelblat model giving the best regression. Solubility order of oxaprozin in thirteen solvents was analysed by using the Hansen solubility parameter (HSP) and the solvent effect (solvent interaction) was investigated through correlating oxaprozin solubility in selected solvents based on KAT-LSER model. Moreover, according to van’t Hoff equation, thermodynamic properties including apparent standard molar enthalpy change (Δ sol H ° ), apparent standard molar Gibbs energy change (Δ sol G° ) and apparent standard molar entropy change (Δ sol S ) of the dissolution process of oxaprozin were also calculated and discussed.

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JOURNAL OF MOLECULAR LIQUIDS · 2020 · IF 5.065

Solubility, Hansen solubility parameter and thermodynamic properties of etodolac in twelve organic pure solvents at different temperatures

Xiaoran Hu,Yi Gong,Zidan Cao,Zibo Huang,Jiao Sha,Yu Li,Tao Li,Baozeng Ren

In this article, the solubility of etodolac in n -propanol, n -butanol, isopropanol, isobutanol , methyl acetate , n -butyl acetate, n -amyl acetate, isobutyl acetate , isoamyl acetate , toluene, acetone at 278.15 K–323.15 K and dichloromethane at 278.15 K–303.15 K under the pressure of 0.1 MPa was studied using a laser monitoring technology. The experimental results show that the solubility of etodolac in all the 12 pure solvents is positively correlated with the temperature. The van't Hoff model, Apelblat model, λ h model, NRTL model and UNIQUAC model were used to fit the etodolac solubility data. Through comparison, it was found that the Apelblat model has the smallest average values of ARD (average relative deviation) and RMSD (root-mean square deviation), and the average values of ARD% and 104 RMSD were 0.92% and 5.99, respectively. The result shows that the Apelblat model was more suitable for correlating the solubility data. The order of solubility of etodolac was analyzed by using Hansen solubility parameter, and the solvent effect was studied by calculating the KAT-LSER parameter. Besides, the thermodynamic properties of the solution process of etodolac were calculated and analyzed by the van't Hoff analysis. The results show that the dissolution process of etodolac is endothermic and entropy-driven.

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Food Bioscience · 2023 · IF 5.2

Characterization of key aroma compounds in Rice flavor baijiu from different rice raw materials by gas chromatography-ion mobility spectrometry and gas chromatography-olfactometry-quadrupole time of flight mass spectrometry

Wenjun Rao,Xin Li,Linhua Ouyang,Shuilan Zhu,Shuai Hu,Jinying Zhou

Rice flavor baijiu is one of the four traditional Chinese liquors, but the flavor difference caused by rice raw materials has received little attention. In this study, gas chromatography-ion mobility spectrometry (GC-IMS) combined with gas chromatography-olfactometry-quadrupole time of flight mass spectrometry (GC-O-QTOF/MS) were used to analyze five Rice flavor baijiu brewed from different rice raw materials. The results showed that there was a significant difference in the number and content of aroma compounds between the baijiu made from japonica rice and indica rice, and a total of 34 volatiles were characterized by the GC-IMS technique, which effectively constructed the fingerprint profile of the flavor differences of Rice flavor baijiu. GC-O-QTOF combined with aromatic extract dilution analysis (AEDA) tests identified 42 characteristic aroma active regions, 34 of which could be identified and quantified by the internal standard method. Sixteen aroma-active compounds in five baijiu samples showed high odor activity values (OAV). In addition, multivariate statistical analyses such as principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA) effectively revealed the distribution patterns of the samples and their separation of relevant aroma activity markers. Six key aroma compounds, including isopentyl acetate, ethyl hexanoate, benzeneacetaldehyde, phenethyl acetate, undecane-2-one, and ethyl decanoate, were screened to have a greater effect on the flavor of Rice flavor baijiu.

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