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FLAVOUR AND FRAGRANCE JOURNAL · 2026 · IF 2.5

Geographical Differences in Catimor Coffee Aroma: Comprehensive Volatile Analysis and Key Odour Identification by HS-SPME-GC-TOF-MS

Hongyan Chen,Xian Chen,Na Wang,Xin Fan,Qi Zhang,Lunzhao Yi

Catimor coffee, an economically significant cultivar known for its disease resistance and high yield potential. By integrating headspace solid-phase microextraction gas chromatography time-of-flight mass spectrometry (HS-SPME-GC-TOF-MS) with relative odour activity value (ROAV) analysis, we systematically characterised the aroma compounds from four Yunnan and two Laotian production regions. A total of 183 dry aroma and 172 wet aroma compounds were identified, with ROAV analysis revealing significant geographical variations in both aroma profiles. Key odorants responsible for regional differentiation were identified and quantified. In dry aroma, ethyl isovalerate was established as the characteristic marker for fruity aroma in BS-1 samples, while LC-2 samples displayed a predominantly acidic profile. Wet aroma analysis showed PE-3 samples with strong floral, nutty and roasted characteristics, contrasted by Laos-6 samples exhibiting pronounced fruity, acidic and roasted notes. Critical odour-active compounds including furfuryl acetate (fruity), acetic acid (sour), along with 2-acetylpyrrole, difurfuryl ether and furfuryl alcohol (roasted) were quantitatively confirmed as major contributors to specific flavour attributes. The research establishes a comprehensive volatile compound database for Catimor coffee and elucidates the chemical foundation of regional aroma differences, providing scientific support for geographical origin authentication and quality enhancement in coffee production.

CAS / MDL: 64-17-5
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ACS Omega · 2020 · IF 2.87

LC-Q-TOF-MS Characterization of Polyphenols from White Bayberry Fruit and Its Antidiabetic Effect in KK-Ay Mice

Yilong Liu,Xianan Zhang,Liuhuan Zhan,Chang Xu,Linxiao Sun,Huamin Jiang,Chongde Sun,Xian Li

The present study is to investigate the polyphenolic composition and in vivo antidiabetic effect of white-fleshed Chinese bayberry cultivar “Shui Jing”. By liquid chromatography quadrupole time-of-flight mass spectrometry (LC-Q-TOF-MS), 38 polyphenols were identified in the Shui Jing fruit extract (SJE), where proanthocyanidins (PAs), including epigallocatechin gallate (EGCG), as well as flavonols, including myricitrin and quercetrin, were the predominant ingredients. After a 5-week experiment, the SJE (200 mg/kg bodyweight) significantly reduced fasting blood glucose, elevated glucose tolerance, and insulin sensitivity in diabetic KK-Ay mice. It markedly attenuated bodyweight gain and decreased glycolipid metabolism-related markers including insulin, leptin, glucagon, triglyceride (TG), total cholesterol (TC), low-density lipoprotein cholesterol (LDL-c) and alanine aminotransferase (ALT) levels in mice. Liver weight and hepatic lipid accumulation were also significantly reduced by the SJE. Gene expressions of insulin 1 (INS1) and glycogen synthase kinase 3 β (GSK3b) were markedly inhibited while the hepatic phosphorylation of AMPKα was significantly increased in the liver of SJE-treated mice, indicating that the SJE may exert an antidiabetic effect through an AMPK-dependent pathway. In conclusion, white bayberry rich in PAs and flavonols may have great potential in the regulation of diabetes mellitus.

研究领域: 药理学 · 营养学 · 分子生物学 · 糖尿病研究
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Foods · 2021 ·Vol. 11 ·期 1 ·4 · IF 4.35

A Comparison of Lipid Contents in Different Types of Peanut Cultivars Using UPLC-Q-TOF-MS-Based Lipidomic Study

Yuting Huang,Rui Ma,Yongju Xu,Kai Zhong,Qian Bu,Hong Gao

Peanuts are a rich dietary source of lipids, which are essential for human health. In this study, the lipid contents of 13 peanut cultivars were analyzed using UPLC-Q-TOF-MS and GC–MS. The OXITEST reactor was used to test their lipid oxidation stabilities. A total of 27 subclasses, 229 individual lipids were detected. The combined analysis of lipid and oxidation stability showed that lipid unsaturation was inversely correlated with oxidation stability. Moreover, lipid profiles differed significantly among the different peanut cultivars. A total of 11 lipid molecules (TG 18:2/18:2/18:2, TG 24:0/18:2/18:3, TG 20:5/14:1/18:2, TG 18:2/14:1/18:2, PE 17:0/18:2, BisMePA 18:2/18:2, PG 38:5, PMe 18:1/18:1, PC 18:1/18:1, MGDG 18:1/18:1, TG 10:0/10:1/18:1) might be employed as possible indicators to identify high oleic acid (OA) and non-high OA peanut cultivars, based on the PLS-DA result of lipid molecules with a VIP value greater than 2. This comprehensive analysis will help in the rational selection and application of peanut cultivars.Keywords:peanuts;oleic acid;lipidomics;oxidation stability

研究领域: 食品科学 · 植物化学
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BIOMEDICAL CHROMATOGRAPHY · 2017 ·Vol. 31 ·期 12 ·e4036 · IF 1.613

Metabolomics revealed the toxicity of cationic liposomes in HepG2 cells using UHPLC-Q-TOF/MS and multivariate data analysis

Jing Yu,Hai Zhang,Ying Li,Sen Sun,Jie Gao,Yanqiang Zhong,Duxin Sun,Guoqing Zhang

Cationic liposomes (CLs) are novel nonviral vectors widely used for delivering drugs or genes. However, applications of CLs are largely hampered by their cytotoxicity, partly because the potential mechanism underlying the cytotoxicity of CLs remains unclear. The aim of the present study was to explore the underlying mechanism of cytotoxicity induced by CLs on HepG2 cells. Differential metabolites were identified and quantified using ultra-liquid chromatography quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF/MS). The toxicity of CLs on HepG2 cells was evaluated by multivariate data analysis and statistics. Additionally, CCK-8 assay, heatmap, pathway and co-expression network were carried out to explore the relations between the metabolites and the pathways. The results showed a dose-dependent toxic effect of CLs on HepG2 cells, with an IC 50 value of 119.9 μg/mL. Multivariate statistical analysis identified 42 potential metabolites between CLs exposure and control groups. Pathway analysis showed significant changes in pathways involving amino acid metabolism, energy metabolism, lipid metabolism and oxidative stress in the CLs exposure group vs the control group. Metabolites related to the above-mentioned pathways included phenylalanine, methionine, creatine, oxalacetic acid, glutathione, oxidized glutathione, choline phosphate and several unsaturated fatty acids, indicating that cells were disturbed in amino acid metabolism, energy and lipid supply when CLs exposure-induced injury occurred. It is concluded that CLs may induce cytotoxicity by enhancing reactive oxygen species in vitro , affect the normal process of energy metabolism, disturb several vital signaling pathways and finally induce cell death.

CAS / MDL: 80126-51-8
研究领域: 药理学 · 毒理学 · 细胞生物学 · 代谢组学
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COLLOIDS AND SURFACES B-BIOINTERFACES · 2017 · IF 3.887

Enhanced ovalbumin stability at oil-water interface by phosphorylation and identification of phosphorylation site using MALDI-TOF mass spectrometry

Zhouyi Xiong,Meihu Ma

To improve the interfacial properties, a phosphorylation modification of OVA was performed through dry-heating at three different pH values (5.0, 7.0 and 9.0) in the presence of sodium tripolyphosphate. X-ray photoelectron and Raman spectroscopies confirmed that phosphate groups were successfully grafted onto the ovalbumin backbone through covalent interaction to form O P bond. Additionally, 23, 21 and 18 phosphorylation sites were identified in the OVA that had been phosphorylated at pH 5.0, 7.0 and 9.0 (P-OVA5, P-OVA7 and P-OVA9) respectively by MALDI-TOF mass spectroscopy. More phosphorylated peptides and possible phosphorylation sites were found here than in previous studies with the reaction time reduced to 12   h. As a result, the iso-electric point (pI) of P-OVA shifted to lower pH, improving the stability of the P-OVA-included system over a wider pH range. The dynamic interfacial tension, which depends on the phosphorylation-induced conformational change, was explored by Fourier-transform Raman and circular dichroism spectroscopies, and the equilibrium interfacial tension decreased from 17.359   mNm −1 for natural OVA (N-OVA) to 15.969   mNm −1 for P-OVA9. Furthermore, P-OVA was applied to O/W emulsions, resulting in a narrower size distribution with a smaller particle size in P-OVA-stabilized emulsions than in N-OVA-stabilized emulsions. The increase rate of mean particle diameter after 60-min storage decreased from 72.37% for N-OVA to 7.97% for P-OVA5, implying a significant improvement of emulsion stability by preventing aggregation and coalescence. The results from this work demonstrated that the natural biopolymer can be applied to O/W emulsions by enhancing interfacial properties with phosphorylation.

CAS / MDL: 7758-29-4
研究领域: 食品科学 · 生物化学
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FUEL · 2021 · IF 6.609

Precise tuning the CoMoOx/Al2O3 and CoMoSx/Al2O3 interfacial structures for efficient hydrodesulfurization of dibenzothiophene

Pengcheng Wang,Jun Liu,Guo Liu,Peiwen Xu,Xinzhen Feng,Weijie Ji,Yulan Gao,Chak-Tong Au

In this work, we studied how the oxidic CoMoO x /Al 2 O 3 and sulphurated CoMoS x /Al 2 O 3 interfacial structures determine catalytic efficiency in selective hydrodesulfurization (HDS) of dibenzothiophene (DBT). To achieve this goal, we first synthesized the γ-Al 2 O 3 materials of unique morphologies through the ionic liquid-assisted hydrothermal process under different conditions. The resulting γ-Al 2 O 3 hexagonal plates (HP) and stacked hexagonal plates (SHP) are single crystallites with the dominant (1   1   0) and (1   1   1)/(1   0   0) facet structures, respectively; whereas the Al 2 O 3 rods show polycrystalline feature. Through impregnation of Mo/Co salts of different loadings, the various CoMoO x precursors were generated on the different Al 2 O 3 facets owing to the distinct interaction: mostly the two-dimensional (2D) poly-/mono-meric MoO x species together with the three-dimensional (3D) MoO 3 on the Al 2 O 3 (1   1   0) facet vs. the quasi 2D polymeric MoO x species on the Al 2 O 3 polycrystalline facet. Such structural difference further affected the sulfidation of the MoCoO x as well as the quantity of active MoCoS x entities on different γ-Al 2 O 3 supports: 10Mo3CoS x /Al 2 O 3 -HP had the highest level of MoCoO x sulfidation thus a much higher fraction of MoS 2 plus Co 9 S 8 /CoMoS species whereas less quantity of partially sulphurated CoMoO x S 2 /CoO x together with SO x 2- species. All the distinct interfacial domains of the sulphurated catalysts reasonably account for significantly different efficiency in HDS of DBT. Surface MoS 2 /CoMoS/Co 9 S 8 species of the highest content over the Al 2 O 3 (1   1   0) facet correspond to the highest DBT areal conversion rate and TOF value, owing to the enhanced MoS 2 -Co 9 S 8 and MoS 2 -CoMoS conjunction and synergism.

CAS / MDL: 98892-75-2
研究领域: 催化 · 材料科学 · 化学工程
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RSC Advances · 2015 ·Vol. 5 ·期 51 ·40764-40771 · IF 3.84

Photocatalytic degradation and pathway of oxytetracycline in aqueous solution by Fe2O3–TiO2 nanopowder

Rong Li,Yuefa Jia,Jun Wu,Qiang Zhen

The degradation behavior of oxytetracycline (OTC) in aqueous solution using Fe2O3–TiO2 nanopowders (Fe2O3–TiO2 NPs) as photocatalysts under UV/visible light was investigated in this paper. Fe2O3–TiO2 NPs photocatalysts synthesized using co-precipitation were characterized by XRD, TEM, FT-IR and UV-vis DRS. Fe2O3–TiO2 NPs with 45 wt% Fe2O3 exhibited higher photocatalytic activity than others. The photocatalytic degradation of OTC shows a maximum efficiency at pH = 5.5 under both UV/visible light due to the surface adsorption. The intermediate products during the photocatalytic degradation of OTC were detected by LC-MS/TOF. Seven main intermediates were formed, and their evolution was discussed. On the basis of the evidence oxidative intermediate formation and a detailed degradation path way of OTC by 45 Fe2O3–TiO2 NPs are proposed.

研究领域: 环境科学 · 化学 · 材料科学
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Food Chemistry-X · 2023 · IF 6.1

Indoleamine 2,3 dioxygenase 1 immobilization on magnetic nanoparticles for screening inhibitors from coffee

Zhuoting Liu,Yunfang Ping,Lumei Zhang,Jingran Zhang,Ann Van Schepdael,Xu Wang

In this study, a ligand fishing method was developed to screen potential indoleamine 2,3-dioxygenase 1 (IDO1) inhibitors from coffee extracts by immobilization of IDO1 enzyme on amino-modified magnetic nanoparticles combined with UHPLC-Q-TOF-MS/MS analysis. Parameters including enzyme concentration, immobilization time, the pH of glutaraldehyde and the amount of magnetic nanoparticles were optimized. The results indicated that immobilized IDO1 could be reused 5 times and was stable during storage for 7 days. Several IDO1 ligands were captured by incubating immobilized IDO1 with coffee extract, of which 10 showed an obvious difference comparing to non-conjugated bare nanoparticles. In vitro inhibitory activity was further performed by CE analysis, in which ferulic acid and chlorogenic acid had better IDO1 inhibitory activity, with IC 50 value of 113.7 μM and 307.5 μM. These results demonstrate that this method provides an effective platform for identifying and screening IDO1 inhibitors from natural products.

CAS / MDL: 343-65-7
研究领域: 生物化学 · 药物化学 · 分析化学
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JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS · 2025 · IF 3.1

Comprehensive Analysis of the In Vivo and In Vitro Metabolism of Guishao Yigong Decoction Based on UPLC-Q-TOF/MS

Wenwen Zhou,Xiaoxiao Zhang,Meijuan Liu,Meiyu Wan,Shu Jiang,Erxin Shang,Jinao Duan

Guishao Yigong Decoction (GYD), a classic prescription that tonifies the spleen and qi, has been used in clinical practices for thousands of years to treat spleen deficiency. However, its in vitro and in vivo metabolic characteristics are still unclear. In this study, a rapid and reliable analytical method based on ultra-high-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF/MS) with automated data processing (MetaboLynx) was established to investigate the metabolites and metabolic pathways of GYD in vivo and in vitro . Based on the characteristics of protonated ions, eleven precursors (ginsenoside Re, ginsenoside Rg1, ginsenoside Rb1, atractylenolide I, atractylenolide III, paeoniflorin, glycyrrhizic acid, pachymic acid, liquiritin, nobiletin, and ferulic acid) and their corresponding metabolites were detected and tentatively identified. A total of 81 metabolites were identified, including 53 metabolites in vivo , 40 metabolites of liver microsomes, and 43 metabolites of intestinal flora in vitro . Distinct metabolic patterns were observed between intestinal flora and liver microsomes - the former primarily catalyzed phase I transformations (hydroxylation, methylation, dehydroxylation, demethylation, and reduction), while the latter also executed phase II metabolism, with glucuronidation being the predominant conjugation reaction. The metabolic profiling and pathways of active components in GYD were systematically analyzed, which was helpful in clarifying its potential mechanism and clinical application.

CAS / MDL: 64-18-6
研究领域: 药理学 · 植物化学 · 代谢组学 · 中医药学 · 药物代谢
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ANALYTICA CHIMICA ACTA · 2018 · IF 5.123

Sensitive and robust MALDI-TOF-MS glycomics analysis enabled by Girard's reagent T on-target derivatization (GTOD) of reducing glycans

Ying Zhang,Bo Wang,Wanjun Jin,Yanan Wen,Lijing Nan,Mingming Yang,Rendan Liu,Yuyang Zhu,Chengjian Wang,Linjuan Huang,Xuezheng Song,Zhongfu Wang

Sensitive glycomics analysis by matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF-MS) is of great importance but significantly hampered by their low ionization efficiency and labile sialic acid moieties. Chemical derivatization offers a viable way to improve both the ionization efficiency and analytical sensitivity of the glycans in MS analysis by altering their hydrophobicity or charge property. Here we employed Girard's reagent T (GT) for on-target derivatization (GTOD) of reducing glycan under mild acid condition to form stable hydrazones at room temperature , allowing rapid and sensitive identification of neutral and sialylated glycans in positive-ion mode as only permanently positive charged molecular ions without multiple ion adducts by MALDI-TOF-MS. The MS signal intensities of lactose, sialylated N-glycans derived from bovine fetuin and neutral N-glycans derived from RNaseB and ovalbumin were boosted by 7.44, 9.13, 12.96 and 13.47 folds on average (n = 3), respectively. More importantly, after GTOD strategy, unwanted desialylation of sialylated glycans during MS was suppressed. The detection limit of the assay is desirable since the nanogram of N-glycans derived from 0.16 μg ovalbumin could be detected. The assay demonstrated good stability (RSD≤2.95%, within 10 days), reliable reproducibility (RSD = 2.96%, n = 7) and a desirable linear dynamic range from 78 nmol/mL to 10 μmol/mL. The strategy has been successfully applied to MS analysis of reducing glycans from human milks, neutral and sialylated O-, N-glycans from glycoproteins , and reducing glycans derived from glycosphingolipids , presenting neater [M] + signals which allow detection of more low-abundance glycans and assignation of Neu5Ac vs. Neu5Gc or fucose vs. hexose in glycans due to the absence of the ambiguous interpretation from multiple peaks (ion adducts [M+Na] + and [M+K] + ). Moreover, the GTOD assay prevents desialylation during MALDI-TOF-MS profiling and enables distinct linkage-specific characterization of terminal sialic acids of N-glycans derived from human serum protein when combines with an esterification .

研究领域: 生物化学 · 分析化学 · 医学
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FOOD CHEMISTRY · 2024 · IF 8.5

The characteristic VOCs of different parts of Artocarpus heterophyllus fruit based on HS-SPME-GC–MS and PTR-TOF-MS

Yueping Wang,Yequn Huang,Lianping Song,Hong Wang,Li Wan,Jinqian Pang,Wenjuan Liang

Insight investigation on both edible pulps and inedible parts involving inflorescence axis and shreds of Artocarpus heterophyllus Lam were carried out, a total of 98 VOCs and 201 masses were identified by the combination of HS-SPME-GC–MS and PTR-TOF-MS. Among them, according to the consistency of OAV and results of VIP > 1, p  < 0.05, compounds methyl isovalerate ( A2 ), 3-methylbutyl acetate ( A5 ) and octanoic acid, ethyl ester ( A21 ) were recognized as aroma markers to distinguish the pulps, shreds and inflorescence axis. Meanwhile, the inflorescence axis (IC 50 : 1.82 mg/mL) and shreds (IC 50 : 16.74 mg/mL) exhibited more excellent antioxidant potency than pulps (IC 50 : 17.43 mg/mL) in vitro . These findings validated the feasibility of coupling HS-SPME-GC–MS and PTR-TOF-MS for rapid detection of characteristic VOCs of this plant, and offered new prospect of fragrance utilization and waste management of the edible and inedible parts of A. heterophyllus fruit.

研究领域: 植物科学 · 分析化学 · 食品科学
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Food Bioscience · 2024 · IF 4.8

Capture and identification of bacteria from blood clam (Scapharca subcrenata) based on multi-targeted immunomagnetic beads and MALDI-TOF MS

Yihong Xu,Winnie C. Soko,Yunxing Li,Hongyan Bi

In the present study, magnetic beads (MBs) conjugated with multiple monoclonal antibodies were constructed for capturing bacteria from food matrices. Escherichia coli ( E. coli ), Klebsiella pneumoniae , and Vibrio parahaemolyticus were taken as model bacteria, and multi-antibodies functionalized MBs (multi-Abs@MBs) were utilized for their capture. The excellency of the specificity and reproducibility of the present protocol was demonstrated by capturing E. coli , K. pneumoniae , and V . parahaemolyticus from water medium, and blood clam ( Scapharca subcrenata ) protein extracts, respectively. The presence of 10 CFU/mL of bacteria is still detectable. The prepared multi-antibodies functionalized MBs remain effective for bacterial capture after 1 day of storage at 4 °C. The multi-Abs@MBs successfully sensed E. coli and V . parahaemolyticus from fresh blood clam muscle tissue sample. The present protocol is expected to be applied in bacterial analysis of protein foods to guide their safe consumption.

CAS / MDL: 4432-31-9
研究领域: 食品科学 · 微生物学 · 分析化学
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