Foods
·
2025
·Vol. 14
·期 10
·1714
·
IF 5.1
Dongliang Shao,Wei Cheng,Chao Jiang,Tianquan Pan,Na Li,Mengmeng Li,Ruilong Li,Wei Lan,Xianfeng Du
Flavor is one of the crucial factors that influences the quality and consumer acceptance of baijiu. In this study, we analyzed the volatile organic compound (VOC) profiles of five different quality grades of Nongxiangxing baijiu (NXB), fermented during the summer of 2024, using 2D gas chromatography time-of-flight mass spectrometry (GC×GC–TOF-MS). We employed machine-learning (ML)-based classification and prediction models to evaluate the flavor. For TW, the scores of the sensory evaluation for coordination and overall evaluation were the highest. TW contained the highest concentration of ethyl caproate; we detected 965 VOCs in total, including several pyrazine compounds with potential health benefits. Principal component analysis (PCA) combined with orthogonal partial least squares discriminant analysis (OPLS-DA) enabled us to distinguish different samples, with eight VOCs emerging as primary contributors to the aroma of the samples, possessing variable importance in projection (VIP) values > 1. Furthermore, we tested eight ML models; random forest (RF) demonstrated the best classification performance, effectively discriminating samples based on their VOC profiles. The key VOC contributors that showed quality-grade specificity included 1-butanol, 3-methyl-1-butanol, and ethyl 5-methylhexanoate. The results elucidate the flavor-based features of NXB and provide a valuable reference for discriminating and predicting baijiu flavors.
研究领域:
食品科学
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分析化学
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人工智能
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
·
2016
·
IF 3.169
Yidi Yang,Xi Zhu,Fei Zhang,Wei Li,Ying Wu,Li Ding
Stress testing was carried out under acidic, alkaline, oxidative, thermal and photolytic conditions to evaluate the intrinsic stability of posaconazole injection. A total of four degradation products were detected and the drug was found to be susceptible to oxidative and thermal degradations. Three unknown degradants formed under oxidative stress condition were isolated by preparative HPLC and unambiguously elucidated by LC–TOF/MS, LC–MS/MS, 1 H NMR, 13 C NMR and 2D NMR techniques. Based on the spectrometric and spectroscopic information, these novel degradation products were unequivocally assigned as the N-oxides of posaconazole. Probable mechanisms for the formation of the degradants were proposed. A new and selective HPLC method was developed and validated to separate, detect and quantify all the degradants in posaconazole injection.
研究领域:
药物分析
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药学
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质谱分析
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核磁共振
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
·
2019
·
IF 2.813
Xi Zhou,Huiqin Wu,Xiaolan Huang,Fang Hang,Huitai Luo
This study established a simple and rapid method for simultaneous determination of short-chain chlorinated paraffins (SCCPs) and medium-chain chlorinated paraffins (MCCPs) in human serum by high performance liquid chromatography coupled with electron spray ionization quadrupole time-of-flight mass spectrometry (HPLC-ESI-Q-TOF/MS). A simple pretreatment procedure of protein precipitation by acetonitrile coupled with liquid-liquid extraction by n-hexane was employed for extraction and purification . The purified samples were separated by a PFP chromatographic column. This method could effectively eliminate the matrix effect by lipids and other matrix substances in serum samples with less time and solvent consuming. 76 congener groups of SCCPs and MCCPs with C 10 -C 17 and Cl 5 -Cl 13 were quantified by their [M-H] − ions. Method detection limit (MDL) were 1.0–8.0 ng mL −1 for ∑SCCPs and ∑MCCPs. Recoveries were 98.4 ± 4.42%, 98.8 ± 3.96% and 90.7 ± 2.79% for SCCPs and 93.1 ± 6.67%, 108 ± 1.21% and 90.8 ± 3.78% for MCCPs at spiking concentrations of 20, 50 and 200 ng·mL −1 , respectively. The relative standard deviations (RSDs) of intra- and inter-day variations were 1.41% and 9.84% for SCCPs, and 4.23% and 6.26% for MCCPs. The suitability of the developed method was demonstrated through the application to analysis of SCCPs and MCCPs in human serum samples.
研究领域:
环境科学
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分析化学
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毒理学
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产品关联
DOI
PubMed
高影响因子
EUROPEAN FOOD RESEARCH AND TECHNOLOGY
·
2021
·Vol. 247
·期 10
·2591-2608
·
IF 2.998
Wu Yi,Li LinZhu,Yuan WeiQiong,Hu JianZhong,Lv ZhaoLin
Tree peony essential oil (EO) is a critical material for flavor and function in the industrial fields of perfume, medicine and food. To conduct an overall analysis of different varieties of tree peony EOs, the composition, aroma characteristics and antioxidant activity of ZiBan and FengDan EOs were analyzed by two-dimensional gas chromatography and time-of-flight mass spectrometry (GC × GC-TOF/MS) and the odor activity value (OAV). A total of 151 and 123 compounds were identified in ZiBan and FengDan EOs, respectively, in which ZiBan EO was characterized by alcohol, alkane and acid, and FengDan EO was represented by aldehyde, alcohol and terpene. Nevertheless, there were great differences in the content of coexisting substances in the two kinds of EOs. The aroma result indicated that the characteristic aroma and intensity of the two kinds of tree peony EOs were completely different; the aroma of ZiBan EO was mainly composed of fruity and floral aromas, whereas that of FengDan EO primarily consisted of fruity, fatty, grass and floral odors. The antioxidant activities of ZiBan EO was better than that of FengDan EO. The total antioxidant activities of ZiBan and FengDan EOs were found to be 0.020 mg Vc/mL EO and 0.003 mg Vc/mL EO, while the DPPH radical scavenging abilities of ZiBan and FengDan EOs were 24.77% and 21.60%, respectively.
研究领域:
植物化学
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食品科学
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香料科学
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产品关联
DOI
高影响因子
FOOD CHEMISTRY
·
2020
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IF 6.306
Shengnan Ji,Dong Uk Ahn,Yunlong Zhao,Kai Li,Shugang Li,Xi Huang
Five major proteins from egg white were separated using a successive extraction/precipitation protocol. The yield and purity of the separated proteins were measured. The separated proteins were confirmed by MALDI-TOF-MS, and their structures were characterized by CD spectrum. Lysozyme was first separated using FPC 3500 resin and then ovomucin from the lysozyme-free egg white. Ammonium sulfate and citric acid were added to the resulting lysozyme- and ovomucin-free egg white solution to precipitate ovotransferrin. Ovomucoid and ovalbumin were separated from the resulting supernatant using ethanol. The separated proteins were further purified and the optimal conditions for the further purifications were suggested. The purity and yield of lysozyme, ovotransferrin, ovalbumin, and ovomucoid were higher than 90% and 77%, while those of ovomucin were about 72% and 75%, respectively. This study separated five major proteins in egg white successively using resin adsorption, pH adjustment, salt/ethanol precipitation, and ultrafiltration.
研究领域:
食品科学
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蛋白质化学
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分析化学
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF ETHNOPHARMACOLOGY
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2021
·
IF 4.36
Rifa Qiao,Lifen Zhou,Minyong Zhong,Min Zhang,Lin Yang,Yuanfeng Yang,Haifang Chen,Wuliang Yang,Jinbin Yuan
Ethnopharmacological relevance Nowadays, gastrointestinal motility disorders (GMD) have reduced the quality of people's daily life worldwide, but there is still a lack of effective western medicine treatment. Fructus aurantii (FA), a representative regulating-qi herbal medicine, has been widely used to treat GMD in China for thousands of years, but it is not clear that which specific components contribute to the efficacy. Aim of the study The efficacy differences of various fractions of FA on normal mice and GMD rats were compared, so as to find out the main effective fraction of FA, and to screen the main regulating-qi components based on spectrum-effect relationship and multivariate statistical analysis. Materials and methods The fingerprints of different fractions of FA were established and main compounds were identified with UHPLC-Q-TOF/MS technique. The promoting gastrointestinal motility activities of FA were evaluated by defecation test, gastric emptying and intestinal propulsion test in mice, and further investigated according to the biochemical analysis of 5-HT, SP , MLT, GAS and VIP in GMD rats’ plasma. One-way ANOVA was used to find out the difference of efficacy. The active components were screened through spectrum-effect relationship with PCA-X, Pearson bivariate correlation analysis and OPLS analysis. Conclusions Ethyl acetate fraction is the main active fraction, and nine compounds are the major regulating-qi components. The developed spectrum-effect analysis can be used for the screening of bioactive components in natural products with high accuracy and reliability.
研究领域:
药理学
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民族药理学
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分析化学
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中药学
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产品关联
DOI
PubMed
高影响因子
ANALYTICAL AND BIOANALYTICAL CHEMISTRY
·
2018
·Vol. 410
·期 18
·4311-4322
·
IF 3.307
Wu Si-Qi,Song Hui-Peng,Li Bin,Liu Run-Zhou,Yang Hua,He Ling,Li Ping
Development of fast and accurate methods to discover lead compounds for drug candidates is highly important. In this study, a reliable and effective post-column on-flow biochemical assay (POBA) was established to screen potent peroxidase inhibitors from complex chemical mixtures (e.g., natural product extracts). Multiple factors such as flow rate, organic phase, detection wavelength, and reaction coil were carefully investigated. To better understand the features of POBA, another emerging technology of ultrafiltration LC-MS was used for comparison. The result showed that POBA had advantages in saving time, avoiding false positives, and improving the accuracy. To illustrate the practicality of the method, Radix Salvia Miltiorrhizae, a traditional herb for cardiovascular disease treatment, was applied as the research objective. Finally, six compounds including tanshinol, protocatechuic aldehyde, salvianolic acid D, rosmarinic acid, lithospermic acid, and salvianolic acid B were determined as novel peroxidase inhibitors. Their bioactivities were validated by microplate-based assay, molecular docking, and pharmacophore modeling. This study demonstrates a great potential of POBA in the efficient and accurate discovery of drug candidates.
Compared with a classical method of ultrafiltration LC-MS, the newly developed method of on-flow bioassay shows advantages in saving time, avoiding false positives and improving the accuracy
研究领域:
药理学
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分析化学
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天然产物研究
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产品关联
DOI
PubMed
高影响因子
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
·
2023
·
IF 3
Yue-Hua Chen,Si-Yu Li,Dan Wang,Wei Yuan,Kun Xu,Jia-Wei Wang,Ting-Guo Kang,Hui Zhang
Marsdenia tenacissima is a traditional Chinese medicinal plant used for treating cancer, and its main medicinal part is the stem. Considering the resource shortage of M. tenacissima , it is of great significance to improve its utilization efficiency. Steroids and caffeoylquinic acids, the two main components of M. tenacissima , are composed of several basic structures. Based on this rule, a novel strategy of combinatorics-based chemical characterization was proposed to analyze the constituents of roots, stems and leaves of M. tenacissima . Combinatorics was used to generate a compound library for structure alignment, which has the advantages of wide coverage and high specificity. Steroids are composed of four basic parts: core skeleton (C), substituent at position 11 (A), substituent at position 12 (B) and sugar moiety (S). Based on combinatorics, a compound library consisting of 1080 steroids was generated. Diagnostic neutral loss has been used to effectively predict the substituents at position 11 and 12 of steroids, including acetyl, 2-methylpropionyl, tigloyl, 2-methylbutyryl and benzoyl. As a result, 131, 131 and 99 components were detected from the roots, stems and leaves of M. tenacissima , respectively. Principal component analysis (PCA) was used to analyze the differences of roots, stems and leaves, and orthogonal partial least squares-discriminant analysis (OPLS-DA) was further applied to find differential components. Tenacissoside H, a critical indicator component for quality evaluation of the stem, has been proved to be a differential component between roots and stems. Notably, the relative content of tenacissoside H in the roots was significantly higher than that in the stems. The bioactivity comparison showed that roots, stems and leaves of M. tenacissima had similar scavenging activity on 1,1-diphenyl-2-picrylhydrazyl (DPPH) radical. However, their α-glucosidase inhibitory activity was ranked as leaves > stems > roots. Therefore, besides stems, the other parts of M. tenacissima have potential medicinal value. This study not only helps to develop the resource of M. tenacissima , but also provides a paradigm for the research of other similar medicinal plants.
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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产品关联
DOI
PubMed
高影响因子
JOURNAL OF CHROMATOGRAPHY B-ANALYTICAL TECHNOLOGIES IN THE BIOMEDICAL AND LIFE SCIENCES
·
2023
·
IF 3
Jing Zhang,Wenyuan Li,Luming Xie,Changfeng Zhong,Changmei Wang,Lin Chen,Yifan Feng,Xia Wu
To provide the basis for further development and research of drugs, non-clinical pharmacokinetics studies were conducted on HM475, which is composed of natural active molecules honokiol and metformin through cyclization. In this paper, HM475 was studied from six aspects by gavage and intraperitoneal injection: 1) Acute toxicity of HM475 in rats, 2) Pharmacokinetic characteristics of HM475 in rats, 3) Distribution characteristics of HM475 in heart, liver, spleen, lung, and kidney, small intestine, fat and brain of rats, 4) Main metabolic pathways of HM475 in rats, 5) Excretion of HM475 in rats, 6) Determination of protein binding rate of HM475 in bovine plasma, rabbit plasma, and rat plasma. Acute toxicity of HM475 on SD rats was evaluated by maximum dose method. The metabolic analysis method of HM475 in rats was first established by UPLC-Q-TOF-MS/MS technology, and the pharmacokinetic characteristics of oral administration and intraperitoneal injection were studied. Experimental results showed that HM475 had no obvious acute toxicity. The absolute oral bioavailability of HM475 was 38.45 %, and the drug concentration in plasma was higher than that in tissues. Combined with the process characteristics of HM475 in vivo , it is inferred that HM475 has enterohepatic circulation. In this study, non-clinical pharmacokinetics were systematically studied to provide data support for the clinical pharmacokinetics and pharmacodynamics of HM475, to more accurately predict the pharmacokinetic behavior of HM475 in human body and provide scientific data for the compound to enter clinical research.
研究领域:
药理学
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毒理学
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分析化学
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药物开发
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产品关联
DOI
PubMed
高影响因子
FITOTERAPIA
·
2022
·
IF 3.204
Jili Zou,Siran Wu,Bi Sheng,Jing An,Junhua Meng,Wang Xiong,Jiahan Tao,Wang Han,Lin Zhao,Hanlin Xu,Yonggang Chen
Objective: To investigate changes in the chemical composition of malts under different germination cycles and prepared with different processing methods, thus providing a reference for the clinical application of malt in disease treatment. Methods: Nine malt samples were analyzed by ultra-performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS/MS), and the MS fragmentation pathway of 4 compounds (including hordenine , gramine , N -methyltyramine and catechin) were also analyzed. Results: By database comparison and literature search, we detected 31 compounds in raw barley and 33 compounds in both raw malt and roasted malt. Nonetheless, the most of these 33 compounds were detected higher contents in raw malt than in roasted malt. Besides, we detected 15 compounds in brown malt. At Day1 of germination, 31 compounds were detected in malt, without two alkaloids (representative: hordenine). At Day2–5, 33 compounds were detected, with different contents as shown by the peak area comparison; hordenine had a gradually increasing abundance; and nearly one third of the chemical components in barley increased gradually, one third decreased gradually, and one third tended to be stable. Conclusion: Malts under different germination cycles and prepared with different processing methods have varying active ingredients, and especially brown malt exhibits a serious loss of compounds. The tight association between the chemical composition and clinical application of malt offers a basis to the clinically scientific and reasonable selection of Chinese medicinal materials for treatment purposes.
研究领域:
药理学
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分析化学
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食品科学
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中药学
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产品关联
DOI
PubMed
高影响因子
Food Chemistry-X
·
2024
·
IF 6.5
Lichengcheng Ren,Qi Dong,Zhenhua Liu,Yue Wang,Nixia Tan,Honglun Wang,Na Hu
This study aimed to optimize subcritical water extraction process, characterize chemical composition and investigate the biological activities of Nitraria sibirica Pall. (NSP) anthocyanin. Overall, the optimization was achieved under following conditions: extraction temperature 140 °C, extraction time 45 min and flow rate 7 mL/min with the extraction yield of 1.075 mg/g. 3 cyanidin, 3 petunidin, 1 delphinidin and 1 pelargonidin compounds were identified in the anthocyanic extract from NSP via UPLC–Triple–TOF–MS/MS. NSP anthocyanin exhibited better DPPH free-radical scavenging activity than ascorbic acid. It displayed superior α-glucosidase inhibition activity, which was ∼14 times higher than that of acarbose. Moreover, enzyme kinetics results indicated that NSP anthocyanin behaved as a reversible, mixed-type inhibitor. Molecular docking and molecular dynamics simulation results revealed that NSP anthocyanin interacted with α-glucosidase mainly via van der Waals forces, hydrogen bond and possessed fairly stable configuration. Therefore, NSP anthocyanin is a promising α-glucosidase inhibitor for diabetes mellitus.
研究领域:
化学
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药理学
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食品科学
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分析化学
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生物化学
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产品关联
DOI
PubMed
高影响因子
APPLIED SURFACE SCIENCE
·
2022
·
IF 7.392
Shuiping Tang,Xiaohuan Qin,Yuanxia Lv,Kun Hu,Shulin Zhao
In this work, according to the structure of three perfluoroalkyl sulfonates (PFASs) (perfluorobutylenesulfonic acid (PFBS), perfluorohexanesulfonic acid (PFHxS), and perfluorooctylsulfonic acid (PFOS)) and the property of a medium, we synthesized good-compatibility and stable cationic covalent-organic frameworks (C-COFs). They were used as adsorbents to absorb and detect analytes with matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI-TOF MS). The structures of the C-COFs were characterized. Enrichment parameters, including adsorbent amount, enrichment time, pH, and type and volume of dispersion solution, were optimized to achieve the best enrichment efficiency. After the enrichment, the loaded C-COFs were directly analyzed by MALDI-TOF MS. The results indicated that the C-COFs had a high surface area (1105 m 2 /g) and microporous structure (1.1 nm); they are rapid and highly efficient for tested PFASs adsorption. The equilibrium adsorption capacity of the C-COFs for PFBS was 334.46 mg g −1 . Further, the detection limit for PFBS, PFHxS, and PFOS was 0.001, 0.01, and 0.3 ng mL −1 , respectively. Moreover, adsorption and ionization mechanism was discussed. Owing to high selectivity and sensitivity, high adsorption performance, good reproducibility, and satisfactory recoveries, the method was successfully applied to detect PFASs in a real sample.
研究领域:
环境科学
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分析化学
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产品关联
DOI
高影响因子
危险品化学品经营许可证（带存储）