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FOOD RESEARCH INTERNATIONAL · 2026 · IF 8

Integrating GC–MS, high-throughput sequencing, and machine learning to elucidate flavor development and microbial succession in Italian-style dry-cured ham

Xiangxiang Sun,Mengwei Shi,Wenxiang Jiang,Xiaohui Li,Ahmed S.M. Saleh,Hongyan Zhang

This study investigated effects of ripening on physicochemical, aroma profiles, and microbial succession in Italian-style dry-cured ham (ISDCH). Results showed that moisture content and pH decreased significantly during ripening, while the proteolytic index, cohesiveness, and hardness increased. Seventeen key volatile compounds were identified, with aldehydes dominating early ripening and esters becoming enriched in later stages. High-throughput sequencing showed dynamic microbial shifts, with Staphylococcus and Tetragenococcus emerging as dominant genera at the mid-to-late ripening stages. Sixteen potential biomarkers were identified through random forest analysis. Correlation analysis further indicated that Tetragenococcus was closely associated with ester formation, contributing to enhanced aroma complexity. These results provide new insights into microbial contributions to flavor development in ISDCH and offer guidance for selecting potential starter cultures to improve product quality.

CAS / MDL: 629-62-9
✓ 已验证 产品关联 DOI PubMed 高影响因子
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Food Analytical Methods · 2015 ·Vol. 9 ·期 7 ·2026-2035 · IF 1.956

A Novel Molecularly Imprinted Polymer Based on Carbon Nanotubes for Selective Determination of Dioctyl Phthalate from Beverage Samples Coupled with GC/MS

Du Jiaojiao,Gao Ruixia,Mu Hui

Phthalates represent a potential risk for humans, since they are ubiquitous environmental contaminants. Efficient extraction and purification procedures are demanded for the detection of low concentration levels of phthalates. In this work, a novel type of molecularly imprinted polymers coated onto the surface of vinyl functionalized multi-walled carbon nanotubes was synthesized and coupled with gas chromatography–mass spectrometry (GC/MS) for the selective separation and determination of dioctyl phthalate (DOP) in beverage samples. The morphology, structure property, and thermostability of the resultant polymers were characterized by transmission electron microscopy, Fourier transform infrared spectroscopy, and thermogravimetric analysis. The adsorption properties of the prepared polymers were investigated by equilibrium rebinding and competitive experiments. The resultant imprinted nanomaterials exhibited high capacity and favorable selectivity. In addition, the feasibility of the developed method using the obtained imprinted polymers as a solid-phase sorbent coupled with GC/MS for the selective isolation and determination of DOP in different beverage samples was demonstrated. Under optimal conditions, the limit of detection of the proposed method for DOP was 2.3 ng L −1 . DOP spiked at three levels of concentration in beverage samples was extracted and determined through the application of the present method, with recoveries ranging from 88.6 to 93.0 % with relative standard deviations less than 5.6 %.

研究领域: 分析化学 · 环境毒理学 · 食品安全 · 分子识别 · 材料科学 · 色谱分析
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LWT-FOOD SCIENCE AND TECHNOLOGY · 2026 · IF 7.1

Machine learning-driven discovery of key aroma discriminants in stale- and betelnut-aroma Liupao tea: Integration of E-nose and GC-IMS

Qun-Yan Xiong,Hui-Wen Gu,Qing-Qing Luo,Chao Wang,Yan-Qing Fu,Xiao-Li Yin

A machine learning-driven strategy for optimal feature selection is proposed. • W1W and W1C sensors serve as key variables for aroma type classification. • 131 volatile compounds were identified in Liupao tea. • 14 aroma type differentiating compounds were identified. • 4 key variables yielded 100% accurate aroma recognition models. This study aimed to differentiate between the stale-aroma and betelnut-aroma types of Liupao tea by analyzing their volatile profiles. An integrated methodology was employed, combining electronic nose (E-nose) technology with headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS). The E-nose data effectively differentiated between the two aroma types in both dry leaves and tea infusions. HS-GC-IMS enabled identification of 131 volatile compounds. Key discriminative features were selected through machine learning by integrating the variable importance in projection (VIP) from orthogonal partial least squares discriminant analysis (OPLS-DA) with Shapley additive explanations (SHAP) values from extreme gradient boosting (XGBoost). This process identified two critical E-nose sensor channels and two key volatile compounds. Utilizing these four optimal variables, three classification models were developed: principal component analysis-linear discriminant analysis (PCA-LDA), partial least squares discriminant analysis (PLS-DA), and support vector machine (SVM). All models demonstrated a perfect classification accuracy of 100% on both the training and internal test datasets. The PCA-LDA and PLS-DA models maintained 100% accuracy on the independent test set, whereas the SVM model achieved a classification accuracy of 80% on the same set. These results reveal the volatile characteristics of Liupao tea and offer valuable insights for quality assessment and targeted flavor modulation.

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Foods · 2026 ·Vol. 15 ·期 17 ·3031 · IF 6

Dynamic Evolution of Volatile Aroma Compounds in Black Ginseng During Nine-Steaming and Nine-Drying Based on HS-GC-IMS and Chemometrics

Hui Zhao,Rui Wang,Zhiwei Feng,Tianxing Zhao,Hongying Guo,Yuhe Ren,Youde Ma,Rongbing Bi,Meiling Jin,Lili Cui

Headspace–gas chromatography–ion mobility spectrometry (HS-GC-IMS) combined with chemometrics was employed to track volatile aroma compounds during the nine-steaming and nine-drying process. A total of 84 volatile signals (including monomers, dimers, and polymers) were tentatively identified, of which 73 volatile compounds were semi-quantified. Principal component analysis (PCA) revealed a mixed clustering pattern across cycles, indicating that unsupervised methods alone could not adequately resolve the volatile changes. A partial least squares discriminant analysis (PLS-DA) model supported clear chemical discrimination among the three hypothesized stages—early (cycles 1–3), middle (4–6), and late (7–9). Based on VIP > 1 and ANOVA (q< 0.05), 29 key differential compounds were screened and categorized into three dynamic groups (decreasing, transient, and accumulating), revealing three proposed transformation windows: green-grassy odor dissipation (cycles 1–3), roasted/malty aroma generation (cycles 4–6), and aroma stabilization via end-product accumulation (cycles 7–9). Relative odor activity value (ROAV) analysis revealed a decoupling between abundance and sensory impact: high-abundance Maillard products like maltol showed negligible ROAV (<0.0003), whereas esters and aldehydes dominated the ROAV profiles, suggesting their potential as important contributors to the fruity, sweet, and malty notes. The maltol/α-cedrol ratio (M/C) increased by an order of magnitude after the seventh steaming, and color parameters E*ab correlated negatively with ester accumulation. This study provides chemical insights and quantitative indicators for aroma quality control and process determination in black ginseng production.

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JOURNAL OF THE SCIENCE OF FOOD AND AGRICULTURE · 2026 · IF 4

Pomegranate seed oil attenuates palmitic acid-induced hepatic injury through modulation of oxidative stress: insights from GC-Q-TOF-MS-based metabolomics

Xueping Ma,Feng Cheng,Reyanggu Abula,Xiuxiang Lu,Tao Wu,Mahinur Bakri,Maitinuer Maiwulanjiang

BACKGROUND Non-alcoholic fatty liver disease (NAFLD) is a leading cause of chronic liver disease worldwide, with oxidative stress and lipid dysregulation as central pathogenic drivers. Pomegranate seed oil (PSO), rich in the conjugated fatty acid punicic acid, has demonstrated potential antioxidant and lipid-modulating properties, yet its hepatoprotective mechanisms remain incompletely characterized at the metabolic level. RESULTS Gas chromatographic–mass spectrometric analysis of the fatty acid composition of supercritical CO 2 -extracted PSO revealed that punicic acid was the predominant fatty acid, comprising 74.47% of the total identified fatty acids, which collectively accounted for approximately 95% of the fatty acid profile. In palmitic acid (PA)-challenged C57BL/6 mice, PA administration significantly increased serum and hepatic lipid levels, liver function markers, oxidative stress indicators, and inflammatory cytokines. PSO intervention dose-dependently ameliorated several of these abnormalities and markedly reduced hepatic lipid accumulation. Gas chromatography–quadrupole time-of-flight mass spectrometry-based serum metabolomics revealed that PSO markedly reversed PA-induced metabolic disturbances, identifying 27 key differential metabolites predominantly associated with amino acid and lipid metabolism. Pathway enrichment analysis highlighted oxidative stress-related pathways, including glutamate, taurine, and fatty acid metabolism. PSO significantly upregulated antioxidant metabolites (cysteine, glutamate, hypotaurine, α-tocopherol) while downregulating oxidative markers (uric acid, xanthine). Complementary in vitro experiments in PA-treated L02 human hepatocytes further demonstrated that PSO alleviated lipotoxicity by attenuating reactive oxygen species generation and preserving membrane integrity. CONCLUSION These findings demonstrate that PSO exerts hepatoprotective effects through multi-target, multi-pathway synergistic mechanisms, particularly via enhancing endogenous antioxidant defense systems, providing scientific evidence for PSO as a promising nutritional intervention strategy for NAFLD prevention and treatment. © 2026 Society of Chemical Industry.

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MOLECULES · 2026 ·Vol. 31 ·期 13 ·2315 · IF 5.1

Divergent Evolution of Volatile Compounds in Wild Ginseng Across Growth Years: Terpene Accumulation and Overall Pyrazine Decline Revealed by HS-GC-IMS

Lili Cui,Hongying Guo,Yuhe Ren,Rui Wang,Meiling Jin,Tianxing Zhao,Ze Zhang,Xuan Li,Hui Zhao

The volatile compounds (VOCs) evolution of wild ginseng (WG) across growth years is not a unidirectional process but a divergent remodeling of the chemical fingerprint. In this study, HS-GC-IMS combined with chemometrics was employed to characterize the dynamic changes in VOCs in WG at four growth stages (10, 15, 20, and 25 years). Samples were collected from three independent sites, with ≥5 roots pooled per site per age group to obtain population-representative composite samples. A total of 68 VOCs were tentatively identified and semi-quantified. Terpenes and pyrazines exhibited the most pronounced directional trends: terpenes such as camphene, (E,E)-α-farnesene, and β-ionone accumulated progressively (increases of 242%, 74.6%, and 93.4%, respectively), whereas pyrazines showed an overall decline through distinct trajectories—2,3,5-trimethylpyrazine declined monotonically (57.3%), 2-ethyl-6-methylpyrazine decreased moderately (27.7%), and 2,5-dimethylpyrazine exhibited a transient peak at 20 years before a sharp terminal decline (52.3%). In contrast, the majority of compounds (66%) displayed non-monotonic patterns, underscoring the complexity of this divergent evolution. Partial least squares-discriminant analysis (PLS-DA) effectively distinguished samples across growth years (R 2 Y = 0.997, Q 2 = 0.993), with a 200-times permutation test confirming no overfitting. 29 differential compounds (VIP > 1) were identified. The divergent accumulation patterns of terpenes and pyrazines, together with 29 VIP-identified differential compounds, provide chemical evidence that the VOCs fingerprint could serve as a supplementary tool for growth-year assessment. These findings provide chemical evidence that WG flavor quality evolves divergently over time, suggesting that VOCs fingerprint could serve as a supplementary tool for growth-year assessment, particularly for “high-quality but poor-shape” specimens that are undervalued by traditional morphology-based methods.

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VIBRATIONAL SPECTROSCOPY · 2025 · IF 3.1

SERS and lateral flow assay-based test strips for rapid and efficient detection of GC-associated miR-19a-3p and miR-4491

Xubo Wang,Hongjun Yin,Jingwen Zhu,Yong Huang,Zhenguang Wang,Xinmei Zheng,Xiaowei Cao,Wei Wei

MicroRNA (miRNA) is a potential biomarker for tumor diagnosis. Therefore, it is important to investigate a method for accurate analysis of miRNA. In this study, we developed a novel and cost-effective surface-enhanced Raman scattering (SERS)-lateral flow assay(LFA) dual detection line test strip for quantitatively detecting miR-19a-3p and miR-4491, respectively. These two miRNAs are closely associated with the development of gastric cancer (GC) and their significant overexpression in patients gives them great potential as innovative tumor markers for GC detection. During the detection process, miR-19a-3p and miR-4491 would compete for binding to the corresponding SERS tags. The presence of concentrations of miR-19a-3p and miR-4491 in the sample solution reduces the binding of the SERS tags to the ssDNAs, thereby reducing the SERS intensity. The test strips were designed to be highly specific and reproducible, and the entire assay was completed in 15 minutes. The test strips we designed were simpler, more sensitive, and more efficient than other detection methods. The detection limit in serum were 21.14 fM for miR-19a-3p and 10.34 fM for miR-4491. In addition, the results of SERS-based LFA test strip and quantitative real-time polymerase chain reaction (qRT-PCR) were consistent for serum testing of healthy individuals, patients with mild intraepithelial neoplasia (IE), patients with severe IE, and patients with gastric cancer. Therefore, SERS-based LFA test strip has great potential for the clinical diagnosis of gastric cancer.

研究领域: 生物医学 · 分子诊断 · 癌症研究
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JOURNAL OF FOOD COMPOSITION AND ANALYSIS · 2024 · IF 4

Profiling the aroma compounds of sunflower seed oils subjected to different roasting conditions based on GC–Orbitrap-MS and sensory molecular network

Xiaomin Chang,Xiaolong Li,Huimin Zhao,Wenchao Qian,Jiani Liu,Yu Zhang,Baoqing Zhu,Xiangyu Wang

The changes in the composition of aroma compounds and sensory characteristics of 19 sunflower seed oils (SSOs) during different seed roasting processes (roasting temperatures (110–190 °C) and roasting times (20/30 min) and their relationship were investigated. Using high-resolution gas chromatography–Orbitrap mass spectrometry, 106 volatile compounds were identified and categorized into four groups, each reflecting the roasting degree. The SSO samples were characterized as “raw sunflower seed”, “sweet”, “fried instant noodles”, “roasted sunflower seed”, and “burnt” attributes through quantitative descriptive analysis. The complex relationships between sensory qualities and volatile components were revealed by partial least squares regression and sensory molecular network analyses. Because excess “burnt” affected the aroma, the important aroma compounds for “burnt” were quantified. Based on the odor activity values and two-alternative forced choice experiments, ( E )-2-octenal, 2-methylpropanal, ( E,E )-2,4-decanedienal, acetoin, 2,5-dimethylpyrazine, and 2,3,5-trimethylpyrazine were considered as the key material basis of “burnt” attribute. This study validates that regulating the roasting process can improve the sensory quality of SSOs.

研究领域: 食品科学 · 分析化学
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JOURNAL OF CHROMATOGRAPHY A · 2026 · IF 4

Portable cold-assisted head-space solid-phase microextraction coupled with GC–MS/MS for sensitive determination of trace polychlorinated naphthalenes in water

Yehong Han,Juntao Wang,Weihua Liu,Pengfei Li,Meiting Zhang,Xuhui Jin,Zhi Wang

A low-cost, battery-free cold assisted SPME device with 40 min cooling was developed. • It demonstrated a higher extraction efficiency for volatiles than conventional SPME. • The efficient cooling enables 30%–44% improvement in PCNs extraction via CA-SPME. • The CA-SPME-GC–MS/MS method achieves enrichment up to 4299 for eight PCNs. • It was successfully applied to the determination of PCNs in drinking water samples. A cold-assisted headspace solid-phase microextraction (CA-HS-SPME) method combined with gas chromatography–mass spectrometry (GC–MS) was developed for the determination of eight polychlorinated naphthalene (PCN) congeners in water sample. In the CA-HS-SPME setup, frozen gel served as the refrigerant and copper tube as the thermal conductor to cool the polydimethylsiloxane (PDMS) fiber during extraction, thereby enhancing extraction efficiency. The main experimental variables affecting the extraction performance, including temperature, extraction time, and salt concentration, were systematically optimized. Under the optimized conditions, the method exhibited good linearity over the range of 0.1/0.5/1–500 pg/mL, with the correlation coefficient ( r ) values ≥ 0.9962. The enrichment factors for the PCNs ranged from 955 to 4299, while the limits of detection and quantification were 0.02–0.28 pg/mL and 0.07–0.92 pg/mL, respectively. The intra-day and inter-day precisions (n = 6), expressed as the relative standard deviations, were 10.8%–16.3% and 12.2%–17.8%, respectively. The recoveries obtained from fortified water samples ranged from 90.7% to 117.8%. The proposed method is sensitive, simple, solvent-free, and provides an effective approach for the determination of trace PCNs in water. Download: Download high-res image (169KB) Download: Download full-size image

✓ 已验证 DOI PubMed 高影响因子
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FOOD RESEARCH INTERNATIONAL · 2023 · IF 8.1

Analysis of aroma components changes in Gannan navel orange at different growth stages by HS-SPME-GC–MS, OAV, and multivariate analysis

Yonghong Ye,Songyan Zheng,Yuanxing Wang

The ripe Gannan navel oranges have an appealing aroma, but few studies have reported the changes of these aromatic substances during the growth of navel oranges. In this study, changes of aroma components in Gannan navel orange from 119 to 245 days after flowering were systematically studied using headspace solid-phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC–MS) coupled with multivariate analysis, including principal component analysis (PCA) and partial least squares discriminant analysis (PLS-DA). A total of 43 and 54 aroma components were identified in pulp and peel of navel orange, respectively. The odor active value (OAV) results indicated that 14 substances were the key aroma components during the growth of navel orange. Among them, the contribution of linalool, β-myrcene and limonene were the highest. The multivariate statistical analysis further confirmed that 14 and 18 compounds could be used as key markers to distinguish the pulp and peel at different growth stages, respectively. Results from this study contributed to a better understanding of the dynamic variation and retention of aroma compounds during navel orange growth, and have great potential for industrial application.

CAS / MDL: 108-94-1
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LWT-FOOD SCIENCE AND TECHNOLOGY · 2023 · IF 6

Variations of volatile flavors and microbial communities in Chinese Chaozhou pickle during natural fermentation revealed by GC-IMS and high-throughput sequencing

Qi Chen,Ying Li,Kangling Yan,Guanghui Li,Donghui Luo,Weidong Bai,Xiaofang Zeng,Qingping Wu,Jinhua Deng,Hao Dong

Chaozhou pickle, a traditional Chinese fermented vegetable product, is highly regarded among consumers due to its unique flavor. This work monitored the flavor substances and microbial communities of Chaozhou pickles during fermentation by gas chromatography-ion mobility spectrometry (GC-IMS) and high-throughput sequencing. A total of 70 volatile compounds were identified from Chaozhou pickles. In addition to fruit aroma esters, the pickles also contain aldehydes, ketones, alcohols, acids, and heterocyclic compounds. The four pickles exhibited a prevalence of Cyanobacteria, Proteobacteria, and Firmicutes as the leading bacterial phyla , while Weissella, Leuconostoc, and Lactobacillus were identified as the predominant bacterial genera. Physiochemical quality and acid properties of Chaozhou pickle were also investigated. Results revealed a significant reduction in hardness, chewiness and pH during fermentation, as well as a notable increase in free amino acids, and organic acid levels. These results could contribute to a greater comprehension of the role of microorganisms in flavor formation during fermentation and provide a scientific foundation for the industrialization of Chaozhou pickle.

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FOOD CHEMISTRY · 2023 · IF 8.8

GC–MS and LC-MS/MS metabolomics revealed dynamic changes of volatile and non-volatile compounds during withering process of black tea

Xin Fang,Yanan Liu,Jingyi Xiao,Cunqiang Ma,Youyi Huang

High-performance liquid chromatography (HPLC), headspace solid-phase microextraction-gas chromatography-mass spectrometry (HS-SPME-GC–MS) and ultra-high performance liquid chromatography–Q-Exactive HF-X mass spectrometer (UHPLC–Q-Exactive HF/MS) were carried out to reveal dynamic changes of volatile and non-volatile compounds during the withering process of black tea. A total of 118 volatile organic compounds (VOCs) and 648 metabolites were identified in fresh and withered tea-leaves, respectively. Among them, 47 VOCs (OAV > 1.0) for the aroma formation, and 46 characteristic metabolites (VIP > 1.50, p  < 0.01) selected through orthonormal partial least squares-discriminant analysis, indicated the withering contribution during black tea processing. Overall, the withering promoted alcohols, aldehydes, phenols, heterocyclic oxygen, hydrocarbons and halogenated hydrocarbons through relevant hydrolyzation, decomposition, terpene synthesis, and O -methylation. The hydrolyzation, O -methylation, condensation and N -acylation of kaempferol glycosides, quercetin glycosides, ester catechins, and gallic acid generated the accumulation of methoxyl flavonoids and flavonoid glucosides, dihydrokaempferol, syringic acid, theaflavins, and N -acylated amino acids, respectively.

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