CHEMICO-BIOLOGICAL INTERACTIONS
·
2016
·
IF 2.618
Xia Wu,Jian-Cheng Zhu,Yu Zhang,Wei-Min Li,Xiang-Lu Rong,Yi-Fan Feng
Potential impact of lipid research has been increasingly realized both in disease treatment and prevention. An effective metabolomics approach based on ultra-performance liquid chromatography/quadrupole-time-of-flight mass spectrometry (UPLC/Q-TOF-MS) along with multivariate statistic analysis has been applied for investigating the dynamic change of plasma phospholipids compositions in early type 2 diabetic rats after the treatment of an ancient prescription of Chinese Medicine Huang-Qi-San. The exported UPLC/Q-TOF-MS data of plasma samples were subjected to SIMCA-P and processed by bioMark, mixOmics, Rcomdr packages with R software. A clear score plots of plasma sample groups, including normal control group (NC), model group (MC), positive medicine control group (Flu) and Huang-Qi-San group (HQS), were achieved by principal-components analysis (PCA), partial least-squares discriminant analysis (PLS-DA) and orthogonal partial least-squares discriminant analysis (OPLS-DA). Biomarkers were screened out using student T test, principal component regression (PCR), partial least-squares regression (PLS) and important variable method (variable influence on projection, VIP). Structures of metabolites were identified and metabolic pathways were deduced by correlation coefficient. The relationship between compounds was explained by the correlation coefficient diagram, and the metabolic differences between similar compounds were illustrated. Based on KEGG database, the biological significances of identified biomarkers were described. The correlation coefficient was firstly applied to identify the structure and deduce the metabolic pathways of phospholipids metabolites, and the study provided a new methodological cue for further understanding the molecular mechanisms of metabolites in the process of regulating Huang-Qi-San for treating early type 2 diabetes.
研究领域:
代谢组学
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中医药学
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生物信息学
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DOI
高影响因子
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
TALANTA
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2018
·
IF 4.244
Chan Gao,Deshuai Zhen,Ni He,Zhengbin An,Qiulan Zhou,Chenyi Li,Craig A. Grimes,Qingyun Cai
High surface area (136 m 2 g −1 ) nanoporous two-dimensional TiO 2 nanoflakes are applied as an adsorbent and meanwhile a matrix for toxic small molecule analysis using positive-ion surface-assisted laser desorption/ionization time-of-flight mass spectrometry (SALDI-TOF MS). The TiO 2 nanoflakes enable one-step enrichment and analysis, greatly simplifying the analysis technique. Due to the high enrichment efficiency and low background noise, small molecule organic contaminants at ppt or even sub-ppt concentrations such as malachite green (10 pg/mL), leucomalachite green (10 pg/mL), cetyltrimethylammonium bromide (0.001 pg/mL), rhodamine B (0.001 pg/mL), and crystal violet (0.1 pg/mL) were detected. In addition, malachite green and its metabolite leucomalachite green at ng/mL concentrations were successfully detected from fish blood and fish extracts, and crystal violet and its homologues at ng/cm 2 concentrations were detected from inks on thermal receipt papers obtained from local supermarket.
研究领域:
分析化学
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环境科学
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毒理学
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产品关联
DOI
PubMed
高影响因子
MICROCHIMICA ACTA
·
2016
·Vol. 184
·期 2
·547-555
·
IF 4.831
Zhang Lei,Gan Yangyang,Sun Haofan,Yu Bohao,Jin Xiaofeng,Zhang Runsheng,Zhang Weibing,Zhang Lingyi
Magnetic mesoporous carbon composites incorporating hydrophilic metallic nanoparticles were synthesized from resol, ZrO(NO 3 ) 2 , ferric acetylacetonate, and triblock copolymer F127. The method involves a multi-component co-assembly strategy associated with direct carbonization. The resulting carbon material is shown to be useful as a metal oxide affinity chromatography (MOAC) material for enrichment of phosphopeptides owing to its large mesoporous (4.8 nm) surface area (442 m 2 g −1 ), large pore volume (0.37 cm 3 g −1 ) and excellent hydrophilicity. The metallic iron and ferric oxide particles modified on the mesoporous carbon exert a magnetic force and, in combination with the metallic zirconia, is a viable MOAC material for enrichment of low-abundance phosphopeptides. Because of metal chelation between metallic nanoparticles and the phosphate groups of phosphopeptides, the zirconia/magnetic mesoporous carbon displays high selectivity even at a phosphopeptide/nonphosphopeptide molar ratio of 1:500. As little as 1.5 fmol of phosphopeptides become detectable. The MOAC was successfully applied to the identification by MALDI-TOF MS of phosphopeptides in human serum and nonfat milk.
Magnetic mesoporous carbon composites incorporating hydrophilic metallic nanoparticles were prepared and successfully applied to the enrichment of low-abundance phosphopeptides from human serum and nonfat milk by MALDI-TOF mass spectrometry.
研究领域:
分析化学
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蛋白质组学
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生物医学
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产品关联
DOI
高影响因子
MICROCHEMICAL JOURNAL
·
2021
·
IF 4.821
Fábio de Souza Barbosa,Leonardo Capra Pezzi,Fávero Reisdorfer Paula,Sarah Eller,Elfrides E.S. Schapoval,Tiago Franco de Oliveira,Andreas S.L. Mendez
In the present study, the stability of the antibiotic doripenem was evaluated with a focus on identifying the degradation products generated. For this, a method by LC-ESI-Q-TOF was developed and validated. Also, as an auxiliary tool in the identification of degradation products, Zeneth 7 software was used in the prediction of drug degradation in silico . Under stress conditions six degradation products were detected and based on the literature and MS 2 analyzes, their structures were proposed. Under hydrolytic conditions, in acid, neutral and alkaline media, the major degradation product was formed through the cleavage of the β -lactam ring. In neutral hydrolysis, the formation of two drug dimers was also observed. Oxidation of the drug using H 2 O 2 (3%) led to the formation of three degradation products, not yet reported in the literature, generated by oxidation of the thioether group and by decarboxylation reaction. The most probable elemental compositions for degradations products were obtained with a high degree of confidence, where the error between the masses observed and calculated was less than 5 ppm. The stability of doripenem after reconstitution was studied in conditions that simulate its clinical use. At room temperature, the drug demonstrated a similar degradation profile when prepared using 0.9% NaCl and 5% glucose for infusion, keeping its content > 90% for at least 8 h, and the LC-ESI-Q-TOF analyzes detected the formation of three degradation products, highlighting two different dimers. Finally, all the data generated helps to understand the degradation behavior of doripenem and its important antibiotic class.
研究领域:
药物化学
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分析化学
·
药物稳定性
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DOI
高影响因子
FOOD CHEMISTRY
·
2020
·
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
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
JOURNAL OF ETHNOPHARMACOLOGY
·
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
·
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
·
分析化学
·
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
·
分析化学
·
中药学
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产品关联
DOI
PubMed
高影响因子
危险品化学品经营许可证（带存储）