JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
·
2022
·
IF 3.571
Jing Li,Xue Li,Xiaolei Liu,Xin Wang,Jie Li,Kexin Lin,Shuxin Sun,Hao Yue,Yulin Dai
Acute exacerbation of pediatric asthma (AEPA) has always been one of the most common reasons for children to visit the emergency department, whereas unified diagnostic criteria in the clinic are lacking. The purpose of this study was to determine potential biomarkers, and provide a basis for predictive and diagnostics AEPA. Urine samples were collected from 40 pediatric patients, including 19 patients with AEPA (PA) and 21 healthy controls (HCs). The samples were analyzed by high-performance liquid chromatography-quadrupole orbitrap mass spectrometry (HPLC-Q-Orbitrap-MS), and the data were statistically analyzed by principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA) and orthogonal partial least squares discriminant analysis (OPLS-DA). Differential metabolites were selected by VIP (variable importance for the projection) > 1, and a p value ≤ 0.05 was used as the standard. The corresponding metabolic pathways of differential metabolites were subjected to analysis by the KEGG database, and further analysis and characterization of differential metabolites were conducted through the HMDB database. A total of 26 potential biomarkers were selected, of which 17 were found to be associated with respiratory diseases . Nine metabolites with obvious fluctuations in patients with AEPA, such as 13- L -hydroperoxylinoleic acid, gentisate aldehyde, L-3-phenyllactic acid, hydrocinnamic acid , and gentisic acid, could be used as potential biomarkers to further explore the prediction and diagnosis of AEPA for the first time. The contents of 3 potential biomarkers showed a positive correlation. Abnormalities in seven metabolic pathways, such as phenylalanine metabolism, tyrosine metabolism and beta-alanine metabolism, are also related to AEPA. This study further confirmed the reliability of this method to detect differences in urine metabolites of patients with AEPA. By monitoring the content of these 26 potential biomarkers and their related metabolic pathways, it provides a basis for further effective prediction and diagnosis of AEPA to avoid further development of this disease.
研究领域:
医学
·
代谢组学
·
儿科
·
呼吸系统疾病
✓ 已验证
DOI
PubMed
高影响因子
Foods
·
2022
·Vol. 11
·期 24
·3997
·
IF 5.561
Youyou Yang,Jing Li,Jiangtao Xing,Weihai Xing,Chaohua Tang,Zhenghua Rao,Junmin Zhang
Volatile compounds play vital roles in food sensory attributes and food quality. An analysis of volatile compounds could illustrate the sensory attributes at the microscale level. Here, untargeted profiling approaches for volatiles in five most-consumed meat species were established using headspace SPME-GC/high resolution Orbitrap MS. An extended high-resolution database of meat volatile compounds was established to enhance the qualification accuracy. Using sulfur-containing compounds, aldehydes, and ketones as the research model, the parameters including fiber coating types, extraction temperature, extraction time, and desorbing time were optimized. Principle component analysis, volcano analysis and partial least squares discriminant analysis were applied to run the classification and the selection of discriminant markers between meat varieties, respectively. Different varieties could be largely distinguished according to the volatiles’ profiles. 1-Octen-3-ol, 1-octen-3-one, 2-pentyl furan and some other furans degraded from n-6 fatty acids would contribute to distinguishing duck meat from other categories, while methyl esters mainly from oleic acid as well as dimethyl sulfoxide and carbon disulfide possibly produced from the sulfur-containing amino acids contributed to the discrimination of beef. Therefore, volatiles’ profiling not only could interpret the aroma style in meat but also could be another promising method for meat differentiation and authentication.Keywords:differentiation;GC-HRMS;SPME;statistical analysis;untargeted profiling;volatiles
研究领域:
食品科学
·
分析化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
FOOD RESEARCH INTERNATIONAL
·
2020
·
IF 4.972
Dandan Qin,Qiushuang Wang,Hongjian Li,Xiaohui Jiang,Kaixing Fang,Qing Wang,Bo Li,Chendong Pan,Hualing Wu
Camellia kucha (Chang et Wang) Chang is a special tea in China, which is extremely bitter but beneficial for human health. However, there are no systematic studies on Kucha metabolites, especially those associated with bitterness. In this study, a non-targeted metabolomics approach based on UHPLC-LTQ-Orbitrap-MS was applied to comprehensively profile the characteristic metabolites of two Kucha cultivars by comparison with three common tea cultivars. A total of 90 differential metabolites were identified. Among them, eight key metabolites (theacrine, 2,4-dimethyl-1H-indole, EGCG, dihydrokaempferol, panasenoside, 3-cresotinic acid, 3-methylglutaconic acid, and L -histidine) were more abundant in Kucha than in the controls, most of which were positively correlated with bitterness. Furthermore, quantitative analysis of some important catechins and alkaloids by HPLC implied absolutely higher concentrations of EGCG and theacrine in Kucha, which was similar to the metabolomics results. These results will be contribute to future research on the bitter and nutritional properties of Kucha.
研究领域:
植物科学
·
代谢组学
·
食品科学
·
化学计量学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
MOLECULES
·
2019
·Vol. 24
·期 24
·4548
·
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
·
分析化学
·
药用植物研究
·
显微镜技术
✓ 已验证
产品关联
DOI
PubMed
高影响因子
FOOD CHEMISTRY
·
2023
·
IF 8.8
Lei He,Qian Hu,Liyang Wei,Xuliyang Ge,Ning Yu,Ying Chen
An integrated metabolomics approach based on UPLC-QTOF-MS and HS-SPME-GC-orbitrap-MS was performed to investigate the dynamic changes of metabolite profiling in chickpeas, red speckled kidney beans, and mung beans during soaking. There were 23, 23, 16 non-volatile metabolites, and 18, 21, 22 volatile metabolites were identified as differential metabolites in chickpeas, red speckled kidney beans, and mung beans during soaking, respectively. These metabolites mainly included flavonoids, lysophosphatidylcholines (LPCs), lysophosphatidylethanolamines (LPEs), fatty acids, alcohols, aldehydes, and esters. The key time points responsible for the significant changes in metabolites and quality of the three pulses were 4, 8, and 24 h of soaking. Results revealed that the variations of some metabolites could attribute to oxidation and hydrolysis reactions. These results contribute to a better understanding of how soaking affects pulses quality, and provide useful information for determining soaking time according to nutritional and sensory requirements of their final products or dishes.
研究领域:
食品科学
·
代谢组学
·
植物学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Frontiers in Plant Science
·
2022
·
IF 6.627
Zhu Lian,Ma Sheng-jun,Liu Ming-juan,Li Kai-lin,E Shuai,Wang Zi-ming,Li Sha-ni,Zhang Sheng-lan,Cai Wei
Arnebiae Radix (dried root of Arnebia euchroma (Royle) Johnst.) is a traditional Chinese medicine (TCM) used to treat macular eruptions, measles, sore throat, carbuncles, burns, skin ulcers, and inflammations. The Arnebiae Radix extract can exert anti-breast cancer effects through various mechanisms of action. This study aimed to rapidly screen potential estrogen receptor (estrogen receptor α and estrogen receptor β) ligands from the Arnebiae Radix extract. In this study, an analytical method based on affinity ultrafiltration coupled with UHPLC-Q-Exactive Orbitrap mass spectrometry was established for rapidly screening and identifying estrogen receptor ligands. Then, bindings of the components to the active site of estrogen receptor (estrogen receptor α and estrogen receptor β) were investigated via molecular docking. Moreover, surface plasmon resonance (SPR) experiments with six compounds were performed to verify the affinity. As a result, a total of 21 ligands were screened from Arnebiae Radix using affinity ultrafiltration. Among them, 14 and 10 compounds from Arnebiae Radix showed affinity with estrogen receptor α and estrogen receptor β, respectively. All of those ligands could have a good affinity for the multiple amino acid residues of the estrogen receptor based on molecular docking. In addition, six compounds display the great affinity by SPR. The method established in the study could be used to rapidly screen estrogen receptor ligands in Traditional Chinese medicine. The results demonstrated that the affinity ultrafiltration–UHPLC-Q-Exactive Orbitrap mass spectrometry method not only aids in the interpretation of the potential bioactive components and possible mechanisms of action of Arnebiae Radix but also provides a further effective basis for the quality control of this valuable herb medicine.
研究领域:
中药学
·
生物化学
·
药物化学
✓ 已验证
DOI
PubMed
高影响因子
CARBOHYDRATE POLYMERS
·
2025
·
IF 12.5
Qing-Hua Liu,Liu Yang,Yue Wang,Hao-Ming Xiong,Cai-Yun Wang,Guo-Yuan Zhu,Li-ping Bai,Zhi-Hong Jiang,Wei Zhang
Polygonatum odoratum ( P. odoratum ) oligosaccharides (POO) are bioactive compounds with complex structures. Since the precise structure of POO remains undefined, their pharmacological development and clinical application have been hindered. This study developed a universal strategy to elucidate oligosaccharide structures of P. odoratum by combining Orbitrap high-resolution mass spectrometry (Orbitrap-HRMS) and enzymatic hydrolysis. Initially, monosaccharide constituents of free oligosaccharides (POO) and polysaccharides (POP) in P. odoratum were quantitatively analyzed. The accurate mass values, retention time, and sequence-specific fragment information facilitated initial characterization by comparing with the self-established oligosaccharide library based on these monosaccharides. Due to the limitations of MS in precisely identifying isomer structures, enzymatic hydrolysis was further employed to distinguish the glycosidic linkage and oligosaccharide type. Fructanase mixture, endo -1,4-β-mannanase, exo -1,3-β-D-glucanase, α-galactosidase and amyloglucosidase were used to identify hexose-based isomers, while α-L-arabinofuranosidase and endo -1,4-β-xylanase were used for pentose-based isomers. The study revealed that POO primarily consisted of fructooligosaccharides, and its isomers, such as 1-kestose, 6-kestose, and neokestose, were clarified. POP mainly comprised galactomannan, with the branching site at α-(1 → 6)-galactoside in POPO determined for the first time in P. odoratum . This strategy provides a straightforward methodology for analyzing plant oligosaccharides, establishing a structure analytical foundation for further pharmacological research and potential clinical applications.
研究领域:
植物学
·
天然产物化学
·
分析化学
·
糖生物学
·
植物化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
Frontiers in Pharmacology
·
2018
·
IF 3.831
Zuo Lihua,Zhou Lin,Xu Tanye,Li Zhuolun,Liu Liwei,Shi Yingying,Kang Jian,Gao Guanmin,Du Shuzhang,Sun Zhi,Zhang Xiaojian
Xuebijing (XBJ) injection is an ethnomedicinal formula that has been widely used in the therapy of sepsis in China. However, the underlying theraputic mechanisms remain uninvestigated. In this research, a metabolomic method based on UHPLC-Q-Orbitrap HRMS was applied to make a holistic evaluation of XBJ on septic rats which were induced by the classical cecal ligation and puncture (CLP) operation. The plasma metabolic changes were profiled and evaluated by multivariate analytical (MVA) methods. In the results, a total of 41 differential metabolites were identified between CLP-operated group and sham-operated group, which were mainly involved in amino acid metabolism and lipid metabolism. After pathway analysis, it was finally discovered that the majority of the influenced metabolic pathways caused by sepsis mainly involved in energy metabolism, oxidative stress, and inflammation metabolism. When intervened by XBJ injection, 32 of the 41 disordered metabolites had been adjusted in reverse, which suggested that XBJ could mediate the abnormal metabolic pathways synergistically. In conclusion, the present study systematically investigated the efficacy and its underlying therapeutic mechanisms of XBJ on sepsis, while offering a new insight for the subsequent relevant exploration of other Chinese medicine at the same time.
研究领域:
药理学
·
代谢组学
·
中医药学
✓ 已验证
DOI
PubMed
高影响因子
ANALYTICAL CHEMISTRY
·
2025
·
IF 6.7
Holden M. Nelson,Zhiliang Xu,Hui Li,James J. Moran
Remediation approaches for reducing environmental loading of perfluoroalkyl and polyfluoroalkyl substances (PFAS) require the ability to track PFAS origin sources. One common source attribution method for environmental contaminants is stable isotope analysis, with magnetic sector isotope ratio mass spectrometry (IRMS) being the workhorse for making these measurements. However, relatively large sample requirements and the requisite deconstruction of analytes to simple gases (e.g., CO2) inhibit the application of IRMS to PFAS in environmental contexts, where even trace PFAS concentrations can exhibit toxicological effects, and decomposition of PFAS yields instrument-degrading HF. To circumvent these limitations, we developed an electrospray ionization Orbitrap-IRMS method to determine stable carbon isotope (13C) ratios of PFAS with reduced sample quantities, without producing HF, and with the additional capability of performing intramolecular isotope ratio measurements for increased sample discrimination potential. We demonstrate this approach using perfluorooctanoic acid (PFOA) as a model compound. We collected twenty-three samples of neat, commercially available PFOA with different lot numbers from 15 different suppliers and determined that the full molecule stable carbon isotope ratios span ∼25‰ with a measurement precision of 0.7‰. The stable isotope ratios of the decarboxylated fragment of PFOA span ∼28‰ with a measurement precision of 0.2‰. Of the 253 possible pairwise comparisons between the samples, 230 are significantly different based on the combined full and intramolecular isotopic signatures. The isotopic analyses suggest a correlation with the PFOA synthesis method. Our results highlight the potential of Orbitrap-IRMS as a forensic tool for the source attribution of PFAS contaminants.
研究领域:
环境化学
·
分析化学
·
环境溯源学
·
同位素比值质谱分析
✓ 已验证
产品关联
DOI
PubMed
高影响因子
TALANTA
·
2025
·
IF 6.1
Liangxia Wang,Weijian Zhao,Wenmei Zhang,Tian Chen,Mengying Wang,Xianbin Meng,Guangsheng Guo,Xiayan Wang
As a selective permeability interface, the Blood-Brain Barrier (BBB) restricts drug access to the brain, complicating theranostic strategies for neurological disorders. The selective permeability of the blood-brain barrier is primarily controlled by brain microvascular endothelial cells (BMECs). Cell surface proteins can be endocytosed into brain microvascular endothelial cells, serving as promising candidates for receptor-mediated transcytosis across the blood-brain barrier. However, to date, systematic analysis of the internalization of surface proteins in human blood-brain barrier models still has some limitations. In this study, we employed high-resolution mass spectrometry (HRMS) based on Data-Independent Acquisition (DIA) combined with cell surface biotinylation to comprehensively identify internalized surface proteins in human brain microvascular endothelial cells (HBEC-5i). This approach overcomes traditional proteomics limitations, enabling high-throughput quantification of hundreds of surface proteins. Our analysis identified 232 internalized cell-surface proteins, with 54 showing HBEC-5i specificity compared to dermal (HMEC-1) and pulmonary (HULEC-5a) microvascular endothelial cells. Through integration with mRNA expression data from public databases and immunohistochemical evidence from the Human Protein Atlas, we identified Plastin 3 (PLS3) and Collectin Subfamily Member 12 (COLEC12) as key candidate proteins. Both proteins exhibited elevated expression and distinct plasma membrane localization patterns in HBEC-5i cells. Our study highlights the unique advantages of DIA high-resolution mass spectrometry in profiling BBB-related proteins and provides valuable insights for developing targeted strategies to enhance central nervous system drug delivery.
研究领域:
神经科学
·
药学
·
蛋白质组学
·
细胞生物学
·
质谱分析
·
药物递送
✓ 已验证
产品关联
DOI
PubMed
高影响因子
WATER RESEARCH
·
2019
·
IF 7.913
Shu Wang,Shuhui Sun,Chao Shan,Bingcai Pan
Phosphonate is an important phosphorous species in the effluent of wastewater treatment plant (WWTP), contributing to eutrophication and interfering with phosphate removal in WWTP. It is particularly difficult to determine phosphonates in samples of complex solution chemistry, resulting in very limited information on their presence in environmental matrices. Herein, we proposed a sensitive method based on liquid chromatography tandem mass spectrometry (LC-MS/MS) to determine six quantitatively most important phosphonates even at the ng/L level, i.e., 2-phosphonobutane-1,2,4-tricarboxylic acid, 1-hydroxyethane 1,1-diphosphonic acid, nitrilotris(methylene phosphonic acid), ethylenediamine tetra(methylene phosphonic acid), hexamethylenediamine tetra(methylene phosphonic acid) and diethylenetriamine penta(methylene phosphonic acid). Trimethylsilyldiazomethane (TMSCHN 2 ) derivatization of the target phosphonates is pre-requisite since it could greatly increase the sensitivity up to 2-3 orders of magnitude over direct analysis of the virgin ones. The sample pretreatment methods (including ion exchange and solid phase extraction(SPE)), the derivatization procedures, and the LC-MS/MS conditions were systematically optimized. The limits of quantitation for the six phosphonates in the background of tap water ranged from 1.4 μg/L to 57 μg/L for direct analysis, and from 5.0 ng/L to 200 ng/L for SPE enabled pre-concentration analysis, respectively. The reliability of the proposed method was successfully validated by analysis of authentic water samples collected from one river and three WWTPs (0.088–7200 μg/L phosphonates) with satisfactory recoveries (72–126%). To the best of knowledge, this is the first report on quantification of phosphonates in environmental samples in China.
研究领域:
环境科学
·
分析化学
✓ 已验证
产品关联
DOI
PubMed
高影响因子
JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY
·
2021
·
IF 5.279
Peng Zhong,Xiaoqun Wei,Yi Xu,Lulu Zhang,Anastasios Koidis,Yunle Liu,Yi Lei,Shaozong Wu,Hongtao Lei
In this work, an untargeted and pseudotargeted metabolomics combination approach was used for authentication of three shrimp species (Litopenaeus vanmamei, Penaeus japonicus, and Penaeus monodon). The monophasic extraction-based untargeted metabolomics approach enabled comprehensive-coverage and high-throughput analysis of shrimp tissue and revealed 26 potential markers. The pseudotargeted metabolomics approach confirmed 21 markers (including 9 key markers), which realized at least putative identification. The 21 confirmed markers, as well as 9 key markers, were used to develop PLS-DA models, correctly classifying 60/60 testing samples. Furthermore, DD-SIMCA and PLS-DA models were integrated based on the 9 key markers, with 59/60 and 20/20 samples of the species that were involved and uninvolved in model training correctly classified. The results demonstrated the potential of this untargeted and pseudotargeted metabolomics combination approach for shrimp species authentication.
研究领域:
食品科学
·
代谢组学
·
生物化学
✓ 已验证
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）