Food Chemistry-X
·
2026
·
IF 9.2
Hanxiu Deng,Shuteng Huang,Ruyue Zhang,Shengqian Sun,Xia Wei,Zijian Wang,Zhibin Wang,Jiayu Zhang
A traditional Botanical-Infused Chinese Fortified Wine-Guogong (BCFW) has a complex formula and diverse chemical composition. In this study, chemical profiling of BCFW was performed using UHPLC-Q-Exactive Orbitrap MS in both full-scan and complementary modes. A chemical database of BCFW was constructed from 30 botanical ingredients, with compounds identified through diagnostic ions and fragmentation patterns and further verified using literature sources. Headspace gas chromatography-ion mobility spectrometry (HS-GC-IMS) was employed to profile volatile organic compounds (VOCs) in both BCFW and base wine, and chemometric analysis revealed batch-to-batch variations. A total of 658 compounds were identified, including 590 non-volatile and 68 volatile constituents. HS-GC-IMS fingerprints revealed generally consistent VOC profiles across batches, with notable differences observed in S1, S7, and S10. This comprehensive chemical characterization of BCFW provides a valuable reference for quality assessment and control.
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Food Analytical Methods
·
2026
·Vol. 19
·期 2
·78
·
IF 3
Zhang Xiaoyun,Xing Wenli,Zhang Wenwen,Bai Wanming,Ma Junyi,Zhang Ji,Kong Weibao
Volatile flavor compounds are key determinants of the sensory quality and consumer preference of olive oil, and their compositional profiles are significantly influenced by geographical origin. To elucidate the regional differences in volatile flavors, this study employed headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) combined with chemometrics to analyze oil samples from three major Chinese producing regions—Gansu, Yunnan, and Sichuan—as well as representative imported origins. A total of 56 volatile compounds were identified, including aldehydes, esters, alcohols, ketones, and terpenes. Fingerprint analysis revealed that terpenes were present at specifically high levels in some samples from Gansu, whereas alcohols and esters were more abundant in specific Sichuan samples and among the imported oils. Principal component analysis (PCA) showed limited overall separation among the regions, whereas partial least squares-discriminant analysis (PLS-DA) effectively discriminated samples from different geographical origins and identified 15 potential marker compounds with variable importance in projection (VIP) scores > 1. This study demonstrates that HS-GC-IMS coupled with chemometrics is an effective approach for screening volatile markers indicative of geographical origin, providing a potential research direction and data support for the traceability of olive oil.
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Frontiers in Chemistry
·
2026
·
IF 5.3
Pengfei Yang,Lingqi Kong,Qiongbo Wang,Qiang Liu,Xiujin Duan,Chen Hu,Zhengbo Feng,Qi Yang,Huabo Jv
Introduction To investigate the impact of different processing methods on the volatile components in Aglaia odorata flower extract (AOFEs). Methods Headspace solid-phase microextraction coupled with gas chromatography-mass spectrometry and electronic nose (E-Nose) analysis were employed to characterize volatiles of extracts obtained by ultrasound-assisted extraction (UAE), microwave-assisted extraction (MAE), and heated reflux extraction (HRE). Multidimensional assessment using aroma radar charts, orthogonal partial least squares-discriminant analysis (OPLS-DA), K-means clustering, and relative odor activity value (ROAV) revealed significant processing-dependent variations. Results and discussion The results indicated that the fiber coated with DVB/CAR/PDMS had optimal extraction efficiency. A total of 46 compounds were identified, including eight alcohols, four aldehydes, one acid, 25 terpenes, seven ketones, and one heterocyclic compound. UAE and MAE had 36 and 38 compounds respectively, sharing similar compositional profiles but differing in concentrations, while HRE produced only 25 compounds Sensory evaluation and E-Nose results revealed differences in the aroma profiles of the extracts, with UAE and MAE extracts exhibiting intensified floral and sweet notes, whereas HRE displayed prominent green and spicy characteristics. K-means clustering categorized volatile evolution trends into four distinct subclasses. OPLS-DA identified 13 differential volatiles with variable importance in projection greater than 1, with ROAV analysis further selecting eight key markers, including (1R,7 S )-germacra-4(15),5,10(14)-trien-1 β -ol, α -humulene, copaene, β -cadinene, (E)- β -caryophylene, Γ -cadinene, humulene oxide II, and caryophyllene oxide. These compounds collectively contribute to the sweet and floral attributes of AOFEs. This study elucidated extraction-method-dependent volatile profiles and aroma characteristics, providing theoretical guidance for process optimization and quality enhancement in AOFEs production.
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Journal of Chemistry
·
2023
·
IF 3
Jin Wang,Haiyu Zhang,Yanqi Sun,Chengming Zhang,Guozhi Tan,Bin Yi,Yuping Wu,Guanghui Kong,Xiong Wen,Jianhua Chen,Yiqin Wu,Jun Tang,Gaokun Zhao
In order to study the volatile and semivolatile components changes of cut tobacco in the drying process, the cut tobacco were determined by headspace-gas chromatography/mass spectrometry (HS-GC/MS). Principal component analysis (PCA) and similarity analysis were used to analyze the HS-GC/MS results. Based on the similarity, the drying conditions and drying mechanism have been studied. The results showed that the increase in water content would reduce the dying rate, and if the temperature increased, the dying rate increased. The preliminary study on the drying kinetics of the drying process shows that Henderson and Pabis model appeared to be the most suitable for describing the drying process of cut tobacco, and the drying activation energy is 111.9 kJ.
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FOOD RESEARCH INTERNATIONAL
·
2021
·
IF 6.475
Yajiao Zhao,Wenli Wei,Li Tang,Dongdong Wang,Yan Wang,Zhengyun Wu,Wenxue Zhang
Sichuan industrial paocai and traditional home-made paocai have different aroma profiles due to different manufacturing techniques, but detailed information about the aroma profiles and aroma-producing microorganism of Sichuan industrial paocai remain largely elusive. For this reason, we established and validated an external standard method of headspace solid-phase microextraction gas chromatography-mass spectrometry (HS-SPME-GC–MS) combined with gas chromatography–olfactometry (GC-O) for identification and accurate quantitation of aroma-active compounds in Sichuan industrial paocai. This method was combined with 16S rRNA amplicon sequencing to comprehensively analyze the aroma and bacteria profiles of Sichuan industrial paocai. A total of 121 volatile compounds were identified, among which 36 odorants were identified as aroma-active compounds with aroma intensities (AIs) ranging from 0.67 to 5.00 by GC-O. The types of aroma-active compounds in Sichuan industrial paocai were variety-specific to some extent, but the aroma-active compounds shared by different varieties of Sichuan industrial paocai (i.e., skeleton aroma-active compounds) were phenylethyl alcohol, acetic acid, butanoic acid, 2-methylbutanoic acid, ethyl hexanoate, 4-ethylphenol and 4-ethylguaiacol. Moreover, 17 key aroma-active compounds of AI > 1 in radish paocai were quantitated by external standard method, and their odor activity values (OAVs) were calculated based on the odor thresholds. Further, 12 aroma-active compounds with OAV ≥ 1 in one of the radish paocai were selected to construct the recombination model, which revealed good agreement with the original sample. Furthermore, Lactobacillus, Pediococcus, Pseudomonas and Sphingomonas were the dominant bacteria in Sichuan industrial paocai. Correlation analysis between 16 dominant bacteria and 36 aroma-active compounds showed that Pediococcus, Arcobacter and Lactobacillus could be the core aroma-producing bacteria of Sichuan industrial paocai.
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FOOD CHEMISTRY
·
2021
·
IF 7.514
Wensheng Yao,Yingxuan Cai,Dengyong Liu,Yu Chen,Jianrong Li,Mingcheng Zhang,Na Chen,Hao Zhang
In order to help the poultry industry to generate higher quality products, the headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) technique was used to identify volatile substances formed during the processing of Dezhou braised chicken (DBC). A total of 37 volatile substances including aldehydes, alcohols, ketones, esters, terpenoids, furans and pyrazines were identified during DBC processing across seven sampling stages. The analyses identified 2-ethylhexanol as a key flavor chemical within the chicken carcasses, and found that ethyl acetate, 1-hexanol, 4-methyl-2-pentanone and 1-pentanol were mainly produced during the deep-frying stage of processing. Stewing with herbs and spices was found to be an important stage in the flavor impartation process. 2-Butanone, n -nonanal, heptanal and ethanol were positively related to processing stage 3, whereas processing stage 4 was characterized by ethyl propanoate, benzaldehyde, butyl acetate, 2-pentyl furan and 2-heptanone. The processing stages 5, 6 and 7 were not significantly different (P > 0.05) from each other.
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SENSORS AND ACTUATORS B-CHEMICAL
·
2019
·
IF 6.393
Pengcheng Zhao,Meijun Ni,Yiting Xu,Chenxi Wang,Chao Chen,Xiurui Zhang,Chunyan Li,Yixi Xie,Junjie Fei
An electrochemical quercetin (Que) sensor based on molybdenum disulfide (MoS 2 ) - carbon nanotube @ graphene oxide nanoribbons (CNTs@GONRs) / thiol-β-cyclodextrin (HS-CD) / aminated graphene quantum dots (N-GQDs) was constructed. Portions of multi-walled carbon nanotubes (MWCNTs) were unzipped to form CNTs@GONRs, and MoS 2 was successfully grown on it to form composites (MoS 2 -CNTs@GONRs). The obtained MoS 2 -CNTs@GONRs / HS-CD / GQDs nanocomposite was characterized by X-ray diffraction spectroscopy (XRD), X-ray photoelectron spectroscopy (XPS), Raman spectroscopy, and Fourier transform infrared spectroscopy (FTIR). Under optimized conditions, the proposed sensor had an excellent detection performance for Que with a wide linear range from 2.0 × 10 −9 - 1.6 × 10 −6 M and a lower limit of detection (LOD) of 8.2 × 10 −10 M. The sensor also exhibited satisfactory stability and accuracy for Que detection in actual samples (juice and honey). The present work provided a novel method for the detection of Que and also proposed a new type of electrochemical sensing material.
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MOLECULES
·
2026
·Vol. 31
·期 13
·2315
·
IF 5.1
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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Foods
·
2026
·Vol. 15
·期 17
·3031
·
IF 6
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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Analytical Methods
·
2022
·Vol. 14
·期 36
·3583-3597
·
IF 3.532
Wen-Ting Gu,Lin-Yuan Li,Wen-Jing Rui,Zhong-Wen Diao,Guo-Dong Zhuang,Xiao-Mei Chen,Zheng-Ming Qian,Shu-Mei Wang,Dan Tang,Hong-Yan Ma
Cultivated ginseng (CG), transplanted ginseng (TG) and mountain cultivated ginseng (MCG) classified by the habitat type all belong to Panax ginseng and were reported to have similar types of secondary metabolites. Nonetheless, owing to the distinctly diverse habitats in which these ginseng types grow, their pharmacological effects differ. In the present study, an emerging analytical approach involving headspace solid-phase microextraction-gas chromatography–mass spectrometry (HS-SPME-GC–MS) was established to effectively distinguish among CG, TG and MCG. First, the volatile components were analysed and identified by using the NIST library combined with measured retention indices (Kovats', RI), and a total of 78 volatile components were finally characterized, which included terpenes, alcohols, esters, aldehydes and alkynols. Furthermore, multivariate statistical approaches, principal component analysis (PCA) and orthogonal partial least-squares discrimination analysis (OPLS-DA) were subsequently utilized to screen for compounds of significance. Under optimized HS-SPME-GC–MS conditions, 12, 16, and 16 differential markers were screened in the CG-TG, CG-MCG and TG-MCG groups, respectively. Our study suggested that HS-SPME-GC–MS analysis combined with metabolomic analytical methods and chemometric techniques can be applied as potent tools to identify chemical marker candidates to distinguish CG, TG and MCG.
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FOOD RESEARCH INTERNATIONAL
·
2023
·
IF 8.1
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.
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POSTHARVEST BIOLOGY AND TECHNOLOGY
·
2020
·
IF 4.303
Shuang Gu,Wei Chen,Zhenhe Wang,Jun Wang
This study described the rapid determination of potential aflatoxigenic fungi contamination on peanut kernels based on headspace-gas chromatography-ion mobility spectrometry (HS-GC-IMS) coupled to fluorescence spectroscopy. Data-level and feature-level fusion strategies were introduced to integrate HS-GC-IMS and fluorescence spectra, aiming at improving the performances of identification and prediction models. The application of feature-level data fusion using first 10 PCs coupled with orthogonal partial least squares discriminant analysis (OPLS-DA) offered more accurate characterization (96.7 %) for aflatoxigenic and non-aflatoxigenic fungal infection on peanut samples. Regression models were established for predicting colony counts of peanuts infected with aflatoxigenic fungi based on independent and fused signals by partial least squares regression (PLSR). Feature-level data fusion using first 10 PCs achieved the best performances in colony counts predictions for A. flavus (R 2 = 0.950) and A. parasiticus (R 2 = 0.971). These results demonstrated that the combination of HS-GC-IMS and fluorescence spectra might offer the feasibility for early detection of potential aflatoxigenic risk in peanuts.
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危险品化学品经营许可证（带存储）