Journal of Food Measurement and Characterization
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2024
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IF 2.9
Wang Jin,Ren Qiao,Zhou Houqin,He Chenghao,Huang Qinwan
Red ginseng, a processed product of ginseng, has been shown to possess various pharmacological effects. To investigate the changes in ginsenosides during the processing of ginseng into red ginseng and to visualize their spatial distribution characteristics in tissues, ultra-high performance liquid chromatography coupled with hybrid quadrupole-orbitrap high-resolution mass spectrometry (UPLC-Q-Orbitrap HRMS) was used to detect and identify the extracts of ginseng and red ginseng. Matrix-assisted laser desorption/ionization mass spectrometry imaging (MALDI-MSI) was used to visually analyze the spatial distribution and temporal changes of prototype ginsenosides and their metabolites in ginseng. The UPLC-Q-Orbitrap HRMS results showed the identification of 42 major ginsenosides in both ginseng and red ginseng. Additionally, PCA and OPLS-DA analyses identified the processing-related markers for ginseng and red ginseng. During the processing of ginseng into red ginseng, the content of protopanaxadiol ginsenosides decreased (Rb1, Rc, Rd, etc.), while the types and content of rare ginsenosides increased (Rg3, Rg5, Rh1, etc.). The MALDI-MSI tissue distribution results demonstrated that ginsenosides in ginseng were mainly distributed in the cambium and phloem, while the processing led to the transformation of ginsenosides and an increase in distribution in the xylem and medulla. This study comprehensively reveals the chemical diversity and dynamic transformation patterns during the processing of ginseng, providing more substantial foundational information for research on red ginseng processing techniques. The transformation of these rare ginsenosides also indicates that ginseng is more beneficial for pharmacological applications such as anti-tumor, anti-allergic, and liver protection after being processed into red ginseng. Graphical abstract
研究领域:
药用植物学
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分析化学
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中药学
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DOI
高影响因子
FOOD CHEMISTRY
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2024
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IF 8.5
Xiaomin Yang,Mengjie Zhang,Anastasios Koidis,Xiaodong Liu,Chuangzhong Guo,Zhenlin Xu,Xiaoqun Wei,Hongtao Lei
Currently, the identification and quantification of complex adulteration of high-value vegetable oils are still challenging. In this study, the extreme vertex design method was adopted to design representative multivariate adulterated camellia oil samples. Thereafter, 11 characteristic lipid species were identified by considering the statistically significant difference and categorical contribution. A discriminant method and linear regression model were established based on 11 key lipids. The accuracy rate of the model was 100 %, which could correctly discriminate the camellia oil with an adulteration ratio as low as 2.5 %. The root mean square error (RMSE) of the regression equation was close to 0, and the coefficient of determination (R 2 P ) was 0.9054. This method has been successfully applied to commercially available samples for validation purposes, detecting 27.3 % of camellia oil adulteration. Overall, the results indicate that the discriminating method and content prediction model can provide a potential strategy for authentication of multivariate vegetable oils.
研究领域:
食品科学
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分析化学
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PubMed
高影响因子
FOOD CHEMISTRY
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2024
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IF 8.5
Lingping Hu,Yin Zhu,Hongwei Zhang,Xiaomei Zhang,Yujin Li,Qian Yao,Qiang Cai,Yaqin Hu
Food fraud is common in the tuna industry because of the economic benefits involved. Ensuring the authenticity of tuna species is crucial for protecting both consumers and tuna stocks. In this study, GC-Q-TOF and UPLC-Q/Orbitrap mass spectrometry-based metabolomics were used to investigate the metabolite profiles of three commercial tuna species (skipjack tuna, bigeye tuna and yellowfin tuna). A total of 22 and 77 metabolites were identified with high confidence using GC-Q-TOF and UPLC-Q/Orbitrap mass spectrometry , respectively. Further screening via chemometrics revealed that 38 metabolites could potentially serve as potential biomarkers. Hierarchical cluster analysis showed that the screened metabolite biomarkers successfully distinguished the three tested tuna species. Furthermore, a total of 27 metabolic pathways were identified through enrichment analysis based on the Kyoto Encyclopaedia of Genes and Genomes (KEGG) pathways.
研究领域:
食品科学
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代谢组学
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生物信息学
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PubMed
高影响因子
Food & Function
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2021
·Vol. 12
·期 19
·8899-8906
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IF 5.396
Qing Zheng,Yaru Hu,Ayuan Xiong,Ying Su,Zihao Wang,Kun Zhao,Yougui Yu
Elucidating the organometallic interactions in Baijiu will promote a deeper understanding of the flavour formation mechanism during Baijiu aging. However, the organometallic interactions during aging are difficult to explore because the concentration and status of metals in Baijiu samples are affected by other substances (such as organic acids), and the concentrations of these substances also change dynamically. Hence, the flavour formation mechanism of aged Baijiu was investigated based on a multi-method analysis (i.e. electrochemistry, ICP-MS/OES, and UPLC-Q-Orbitrap-MS/MS), which enabled us to solve the difficulty above. The key finding is that, in the aging period, the organic acids induce the transformation of the metal ion state from the complex state to the free state. As a result, the flavour compound (i.e. the esters) contents in aged Baijiu are regulated by the free metal ion-catalyzed reactions.
研究领域:
食品科学
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分析化学
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金属有机化学
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DOI
PubMed
高影响因子
FOOD CHEMISTRY
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2021
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IF 7.514
Qing Zheng,Zihao Wang,Ayuan Xiong,Yaru Hu,Ying Su,Kun Zhao,Yougui Yu
The oxygen-based oxidation process is leading toward the understanding of the flavour formation mechanism of aged Baijiu. However, the oxygen-based oxidation process in Baijiu aging is difficult to explore because of (1) the composition of Baijiu produced in different batches varies a lot and (2) the spontaneous oxidation needs several years or even decades to occur. Hence, the flavour formation mechanism of Baijiu aging was investigated using electrochemistry and UPLC-Q-Orbitrap-MS/MS, which enabled us to solve the two difficulties above. The oxidation reaction on gold surface could accelerate Baijiu aging by catalyzing the transformation from alcohols to acids. Although natural aging contributed more diverse compound changes to Baijiu, the oxygen-based oxidation process during natural aging was similar to that in the electrochemical oxidation as a whole. This study provides new insights to flavour formation mechanism of aged liquors and provides a new way for liquor-related enterprises to optimise the aging process.
研究领域:
食品科学
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化学
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分析化学
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电化学
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PubMed
高影响因子
Food Science & Nutrition
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2020
·Vol. 8
·期 11
·5811-5822
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IF 1.797
Ruiyi Fan,Cheng Peng,Xinxin Zhang,Diyang Qiu,Genlin Mao,Yusheng Lu,Jiwu Zeng
In this study, the non-targeted large-scale plant metabolomics (UPLC-Q-Orbitrap-MS) was performed for the comparison of chemical profiling of the leaves, barks, flowers, peels, pulps, and seeds of Clausena lansium (Lour.) Skeels (called “wampee”). A total of 364 metabolites were identified, and 62 potential biomarkers were selected by the multivariate statistical analysis. Hierarchical cluster analysis suggested that the selected biomarkers were significant differential metabolites among various parts of wampee. Metabolic pathway analysis showed a significant enrichment of the “Flavone and flavonol synthesis” and “Isoquinoline alkaloid biosynthesis” pathway. This study provides important information for the isolation and identification of functional components from different tissues of wampee and the metabolic biosynthesis pathway elucidation in detail.
研究领域:
植物代谢组学
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植物化学
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生物信息学
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代谢通路分析
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DOI
高影响因子
MOLECULES
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2019
·Vol. 24
·期 24
·4548
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IF 3.06
Da Qing Yu,Xiao Jing Han,Ting Yu Shan,Rui Xu,Jin Hu,Wang Xing Cheng,Liang Ping Zha,Hua Sheng Peng
The accumulation of chemical constituents of some medicinal plants, such asPaeonia ostiiT. Hong et J. X. Zhang,Houpoëa officinalis(Rehder and E. H. Wilson) N. H. Xia and C. Y. Wu. andAtractylodes lancea(Thunb.) DC, can precipitate on the surface and form frosts after natural or artificial intervention. The characteristics of these three medicinal plants and their frosts were analyzed by light microscope, polarizing microscope, stereomicroscope, and metalloscope. The results of ordinary Raman ofP. ostiiandH. officinalisshowed that the frosts ofP. ostiimatched paeonol, while that ofH. officinalismatched magnolol and honokiol. InP. ostiiand its frost, 19 peaks were identified by UPLC-Q/TOF-MS, and the main component was paeonol. Eleven components were identified inH. officinalisand its frosts, and the main components were magnolol and honokiol.A. lanceaand its frosts were analyzed by gas chromatography-mass spectrometry (GC-MS), 21 were identified, and its main components were hinesol and β-eudesmol. These three medicinal plants accumulate compounds and precipitate frosts on the surface. The results show that the components of the frosts provide a basis for quality evaluation and research on similar medicinal plants, and reveals the scientific connotation of “taking the medicinal materials’ precipitated frosts as the best” ofP. ostii,H. officinalis, andA. lancea, to some extent.Keywords:Atractylodes lancea;chemical constituents;Houpoëa officinalis;Frosts;Paeonia ostii;UPLC-Q/TOF-MS;UPLC-Q Orbitrap;GC-MS
研究领域:
生药学
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分析化学
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药用植物研究
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显微镜技术
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PubMed
高影响因子
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
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2024
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IF 2.8
Peng Wang,Qiuliang Xu,Hua Zou,Ming Liu,Xiangjing Gao,Hong Ren,Junlin Wang,Yiyao Cao
Accurate, reliable, and sensitive methods for the determination of eight metabolites of p-chloronitrobenzene (p-CNB) were developed based on ultra-performance liquid chromatography − quadrupole − orbitrap high resolution mass spectrometry (UPLC-Q-Orbitrap HRMS). The free and conjugated forms of metabolites were determined before and after urine samples were hydrolyzed with acid. Subsequently, three solid phase extraction steps were used for concentration and purification. The calibration curves of the eight metabolites exhibited good linearity with an R 2 of >0.999, and the precision was good as well, with the coefficient of variations of intra-day and inter-day being lower than 7.0 % and 8.5 %, respectively. Analytical accuracy for all metabolites varied within ranges of 76.0–102.9 %, and the limit of detection and limit of quantification of all the metabolites varied within ranges of 0.2–7.7 μg/L and 0.6–25.6 μg/L in human urine, respectively. In addition, the application potential of the proposed methods were evaluated by applying them to the determination of metabolites in the urine of workers exposed to p-CNB, and these results showed that these methods were accurate, reliable, and sensitive, which makes them an excellent choice for detecting the metabolites of p-CNB in the urine of exposed workers.
研究领域:
分析化学
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环境健康
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职业健康
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PubMed
高影响因子
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
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2026
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IF 3.4
Lin Chen,Han Huang,Zhonge Li
Four biomarkers were identified by UPLC-Q/Orbitrap HRMS and PLS-DA analysis. • Classification models were built with machine learning and four biomarkers. • The optimal decision tree model can effectively identify adulterated moxa floss. Detecting adulteration in closely related herbal medicines is a challenge for quality control and market standardization. This study aimed to identify whether Artemisia mongolica floss was adulterated into moxa floss. First, ultra-performance liquid chromatography coupled with quadrupole Orbitrap high-resolution mass spectrometry was employed to analyze the chemical compositions of moxa floss and Artemisia mongolica floss. Combined with partial least squares discriminant analysis, four key differential biomarkers were identified. Subsequently, high-performance liquid chromatography (HPLC) methods were established for these biomarkers, providing the data foundation for subsequent adulteration discrimination model development. Moreover, four machine learning classification models were constructed: logistic regression, decision tree, random forest, and extreme gradient boosting to compare their ability to identify adulterated samples. The results indicated that the decision tree model exhibited strong generalization capability and stability. Based on the established HPLC method and decision tree model, the ratio range of peak areas of the biomarker 5-hydroxy-3′,4′,6,7-tetramethoxyflavone to eupatilin or jaceosidin can be used as an indicator to effectively identify adulterated samples. In summary, the study established an analytical strategy for identifying specific markers, thereby facilitating practical discrimination in cases of moxa floss adulteration.
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DOI
PubMed
高影响因子
Heliyon
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2024
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IF 3.4
Ruijie Li,Haoliang Ke,Pan Liu,Qian Yang,Yuxin Li,Longzhu Ke,Xiuping Wang,Chaoyan Wu,Yingwen Zhang
Ethnopharmacological relevance Yiai Fuzheng formula (YAFZF), as a Traditional Chinese Medicine (TCM) prescription, has been used widely at Zhongnan Hospital of Wuhan University for its therapeutic effects and high safety on triple-negative breast cancer (TNBC). Objective In this study, we employed ultra-high-performance liquid chromatography-quadrupole/orbitrap high-resolution mass spectrometry (UPLC-Q-Orbitrap-HRMS), network pharmacology, and experimental validation to elucidate the underlying action mechanism of YAFZF in the treatment of TNBC. Methods The key active ingredients in YAFZF were analyzed using UPLC-Q-Orbitrap-HRMS, and then the potential components, target genes and signalling pathways of YAFZF were predicted using the network pharmacological method. We then used molecular docking to visualize the combination characteristics between major active components and macromolecules in the crucial pathway. In vitro experiments were conducted to investigate the inhibitory effects of YAFZF treatment on the cell viability, invasion, and migration of 4T1 and MDA-MB-231 cells. The xenograft TNBC models were constructed using female Balb/c mice, and their body weights, tumour volumes, and weights were monitored during YAFZF treatment. Quantitative real-time PCR (qRT-PCR), Hematoxylin-eosin (HE), immunohistochemistry (IHC) staining, Western blot (WB), and terminal deoxynucleotidyl transferase (TdT)-dUTP nick-end labeling (TUNEL) staining were used for further experimental validation. Results Based on UPLC-Q-Orbitrap-HRMS and network pharmacology analysis, 6 major bioactive components and 153 intersecting genes were obtained for YAFZF against TNBC. Functional enrichment analysis identified that the phosphatidylinositol 3-kinase (PI3K)-protein kinase B (Akt) signalling pathway might be the mechanism of action of YAFZF in the treatment of TNBC. Molecular docking results suggested that the main active compounds in YAFZF had strong binding energies with the proteins in the PI3K/Akt pathway. In vitro experiments showed that YAFZF inhibited the cell viability, invasion, and migration abilities of TNBC cells. Animal experiments confirmed that YAFZF treatment suppressed tumour cell proliferation and increased apoptotic cells. PCR, HE, WB, and IHC results indicated that YAFZF could suppress xenograft tumour metastases by inhibiting the PI3K/AKT/mTOR pathway regulating the epithelial-mesenchymal transition (EMT) process. Conclusion YAFZF therapy showed its potential for reducing proliferation, invasion, and migration abilities, increasing apoptosis of TNBC cells. Furthermore, YAFZF treated TNBC by inhibiting xenograft tumour distant metastases via the regulation of EMT by the PI3K/Akt/mTOR pathway, suggesting that it may be useful as an adjuvant treatment.
研究领域:
药理学
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肿瘤学
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中医药
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分子生物学
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癌症研究
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DOI
PubMed
高影响因子
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
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2025
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IF 5.4
Wei Dai,Liping Dai,Tao Su,Qin Lin,Zhiwen Lin,Shuxin Ye,Peihao Xu,Hongfeng Chen,Xilong Zheng
A green ultrasound-assisted deep eutectic solvent (UAE–DES) method was optimised for extracting flavonoid enzyme inhibitors from Blumea aromatica. Optimal conditions (choline chloride-1,4-butanediol 1:3 molar ratio, 43% water content, 50 mL/g liquid-to-solid ratio, 80 °C ultrasound for 48 min) yielded 3.15% total flavonoids, 45.2% higher than 50% ethanol extraction. Scanning electron microscopy confirmed cell wall disruption. The UAE–DES extract showed the strongest enzyme inhibition among all extracts tested (IC50 35.872 ± 0.294 µg/mL for α-glucosidase, 9.126 ± 0.285 μg/mL for tyrosinase), though the α-glucosidase inhibition was much weaker than acarbose, while tyrosinase inhibition was comparable to kojic acid. Six flavonoids were identified via UPLC-Q-Orbitrap HRMS, including scutellarein and corylin. Molecular docking revealed strong binding affinities (≤ −5 kcal/mol), with corylin showing the highest binding to both enzymes through hydrogen bonds and van der Waals interactions. This approach supports sustainable discovery of natural enzyme inhibitors for antidiabetic and skin-whitening applications.
研究领域:
植物化学
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酶学
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绿色化学
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药学
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分析化学
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PubMed
高影响因子
Food Science & Nutrition
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2026
·Vol. 14
·期 7
·e72115
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IF 5
Bin Li,Ruiyi Fan
Fingered citron ( Citrus medica L. var. sarcodactylis Swingle) is a medicinal and edible citrus fruit cultivated in several major production regions of China. However, comprehensive information on its regional metabolite variation and its chemical differentiation from chayote ( Sechium edule ), a botanically unrelated commodity that may be confused with fingered citron because of partially overlapping Chinese vernacular names, remains limited. In this study, untargeted UPLC‐Q‐Orbitrap MS/MS was used to profile fingered citron samples from Zhejiang (CF1), Sichuan (CF2), Guangdong/Guangxi (CF3), and Yunnan (CF4), together with chayote samples used as a targeted authentication comparator (CFM). A total of 380 metabolites were putatively annotated, including 47 secondary metabolites comprising 23 flavonoids, 8 terpenoids, 8 phenols, 3 coumarins, 3 alkaloids, and 2 steroids. Multivariate analyses and hierarchical clustering identified 65 differential metabolites, including 19 secondary metabolites, that clearly separated the five sample groups within the present dataset. The very high cross‐validated Q 2 values should nevertheless be interpreted cautiously because of the large taxonomic and metabolic distance between C. medica and S. edule and the limited sample size. The interspecific separation was therefore interpreted as an expected chemotaxonomic difference with practical authentication value, rather than as a comparison between biologically equivalent taxa. Phenylalanine metabolism and flavone and flavonol biosynthesis showed the strongest nominal enrichment, although neither remained significant after FDR correction. These results provide a metabolite reference for regional quality discrimination of fingered citron and identify candidate chemical features for its targeted authentication against chayote. Further validation using independent samples, additional production years, and other potential comparator commodities is required before routine application. Untargeted UPLC‐Q‐Orbitrap MS/MS metabolomics was used to profile fingered citron ( Citrus medica ) from four Chinese production regions (CF1–CF4) and chayote ( Sechium edule , CFM). Of 380 putatively annotated metabolites, 65 differential metabolites distinguished the five groups, clearly separating chayote from fingered citron and highlighting regional chemical variation among fingered citron cultivars.
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PubMed
高影响因子
危险品化学品经营许可证（带存储）