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UPLC-Q-Orbitrap-MS
FOOD CHEMISTRY · 2024 · IF 8.5

Identification and quantitation of multiplex camellia oil adulteration based on 11 characteristic lipids using UPLC-Q-Orbitrap-MS

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.

CAS / MDL: 631-61-8
研究领域: 食品科学 · 分析化学
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Food & Function · 2021 ·Vol. 12 ·期 19 ·8899-8906 · IF 5.396

Elucidating metal ion-regulated flavour formation mechanism in the aging process of Chinese distilled spirits (Baijiu) by electrochemistry, ICP-MS/OES, and UPLC-Q-Orbitrap-MS/MS

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 · 分析化学 · 金属有机化学
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FOOD CHEMISTRY · 2021 · IF 7.514

Elucidating oxidation-based flavour formation mechanism in the aging process of Chinese distilled spirits by electrochemistry and UPLC-Q-Orbitrap-MS/MS

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.

CAS / MDL: 9012-36-6 7447-40-7
研究领域: 食品科学 · 化学 · 分析化学 · 电化学
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Food Science & Nutrition · 2020 ·Vol. 8 ·期 11 ·5811-5822 · IF 1.797

A comparative UPLC-Q-Orbitrap-MS untargeted metabolomics investigation of different parts of Clausena lansium (Lour.) Skeels

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 · 植物化学 · 生物信息学 · 代谢通路分析
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Food Science & Nutrition · 2026 ·Vol. 14 ·期 7 ·e72115 · IF 5

Comparison of the Metabolites in Fingered Citron Fruit (Citrus medica L. var. sarcodactylis Swingle) and Chayote (Sechium edule) Based on UPLC‐Q‐Orbitrap MS/MS

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.

CAS / MDL: 14091-11-3
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