Serum Metabolic Profiles of Chinese Women With Perimenopausal Obesity Explored by the Untargeted Metabolomics Approach

By far, no study has focused on observing the metabolomic profiles in perimenopause-related obesity. This study attempted to identify the metabolic characteristics of subjects with perimenopause obesity (PO). Thirty-nine perimenopausal Chinese women, 21 with PO and 18 without obesity (PN), were recruited in this study. A conventional ultra-high-performance liquid chromatography-quadrupole time-of-flight/mass spectrometry (UHPLC-QTOF/MS) followed by principal component analysis (PCA) and orthogonal partial least-squares discriminant analysis (OPLS-DA) were used as untargeted metabolomics approaches to explore the serum metabolic profiles. Kyoto Encyclopedia of Genes and Genomes (KEGG) and MetaboAnalyst were used to identify the related metabolic pathways. A total of 46 differential metabolites, along with seven metabolic pathways relevant to PO were identified, which belonged to lipid, amino acids, carbohydrates, and organic acids. As for amino acids, we found a significant increase in l-arginine and d-ornithine in the positive ion (POS) mode and l-leucine, l-valine, l-tyrosine, and N-acetyl-l-tyrosine in the negative ion (NEG) mode and a significant decrease in l-proline in the POS mode of the PO group. We also found phosphatidylcholine (PC) (16:0/16:0), palmitic acid, and myristic acid, which are associated with the significant upregulation of lipid metabolism. Moreover, the serum indole lactic acid and indoleacetic acid were upregulated in the NEG mode. With respect to the metabolic pathways, the d-arginine and d-ornithine metabolisms and the arginine and proline metabolism pathways in POS mode were the most dominant PO-related pathways. The changes of metabolisms of lipid, amino acids, and indoleacetic acid provided a pathophysiological scenario for Chinese women with PO. We believe that the findings of this study are helpful for clinicians to take measures to prevent the women with PO from developing severe incurable obesity-related complications, such as cardiovascular disease and stroke.

Download Full-text

Metabolomics for Biomarker Discovery: Key Signatory Metabolic Profiles for the Identification and Discrimination of Oat Cultivars

Metabolites ◽

10.3390/metabo11030165 ◽

2021 ◽

Vol 11 (3) ◽

pp. 165

Author(s):

Chanel J. Pretorius ◽

Fidele Tugizimana ◽

Paul A. Steenkamp ◽

Lizelle A. Piater ◽

Ian A. Dubery

Keyword(s):

High Performance ◽

Biomarker Discovery ◽

Cultivar Identification ◽

Principal Component ◽

Rapid Identification ◽

Maturity Stage ◽

Metabolic Profiles ◽

High Definition ◽

Metabolic Markers ◽

Leaves And Roots

The first step in crop introduction—or breeding programmes—requires cultivar identification and characterisation. Rapid identification methods would therefore greatly improve registration, breeding, seed, trade and inspection processes. Metabolomics has proven to be indispensable in interrogating cellular biochemistry and phenotyping. Furthermore, metabolic fingerprints are chemical maps that can provide detailed insights into the molecular composition of a biological system under consideration. Here, metabolomics was applied to unravel differential metabolic profiles of various oat (Avena sativa) cultivars (Magnifico, Dunnart, Pallinup, Overberg and SWK001) and to identify signatory biomarkers for cultivar identification. The respective cultivars were grown under controlled conditions up to the 3-week maturity stage, and leaves and roots were harvested for each cultivar. Metabolites were extracted using 80% methanol, and extracts were analysed on an ultra-high performance liquid chromatography (UHPLC) system coupled to a quadrupole time-of-flight (qTOF) high-definition mass spectrometer analytical platform. The generated data were processed and analysed using multivariate statistical methods. Principal component analysis (PCA) models were computed for both leaf and root data, with PCA score plots indicating cultivar-related clustering of the samples and pointing to underlying differential metabolic profiles of these cultivars. Further multivariate analyses were performed to profile differential signatory markers, which included carboxylic acids, amino acids, fatty acids, phenolic compounds (hydroxycinnamic and hydroxybenzoic acids, and associated derivatives) and flavonoids, among the respective cultivars. Based on the key signatory metabolic markers, the cultivars were successfully distinguished from one another in profiles derived from both leaves and roots. The study demonstrates that metabolomics can be used as a rapid phenotyping tool for cultivar differentiation.

Download Full-text

Targeted High Performance Liquid Chromatography Tandem Mass Spectrometry-based Metabolomics differentiates metabolic syndrome from obesity

Experimental Biology and Medicine ◽

10.1177/1535370217694098 ◽

2017 ◽

Vol 242 (7) ◽

pp. 773-780 ◽

Cited By ~ 24

Author(s):

Fanyi Zhong ◽

Mengyang Xu ◽

Richard S Bruno ◽

Kevin D Ballard ◽

Jiangjiang Zhu

Keyword(s):

Mass Spectrometry ◽

Metabolic Syndrome ◽

Metabolic Profiling ◽

High Performance ◽

Density Lipoprotein ◽

Principal Component ◽

Metabolic Profiles ◽

The Metabolic Syndrome ◽

Metabolite Profiles ◽

Liquid Chromatography Tandem Mass

Both obesity and the metabolic syndrome are risk factors for type 2 diabetes and cardiovascular disease. Identification of novel biomarkers are needed to distinguish metabolic syndrome from equally obese individuals in order to direct them to early interventions that reduce their risk of developing further health problems. We utilized mass spectrometry-based targeted metabolic profiling of 221 metabolites to evaluate the associations between metabolite profiles and established metabolic syndrome criteria (i.e. elevated waist circumference, hypertension, elevated fasting glucose, elevated triglycerides, and low high-density lipoprotein cholesterol) in plasma samples from obese men ( n = 29; BMI = 35.5 ± 5.2 kg/m2) and women ( n = 40; 34.9 ± 6.7 kg/m2), of which 26 met the criteria for metabolic syndrome (17 men and 9 women). Compared to obese individuals without metabolic syndrome, univariate statistical analysis and partial least squares discriminant analysis showed that a specific group of metabolites from multiple metabolic pathways (i.e. purine metabolism, valine, leucine and isoleucine degradation, and tryptophan metabolism) were associated with the presence of metabolic syndrome. Receiver operating characteristic curves generated based on the PLS–DA models showed excellent areas under the curve (0.85 and 0.96, for metabolites only model and enhanced metabolites model, respectively), high specificities (0.86 and 0.93), and good sensitivities (0.71 and 0.91). Moreover, principal component analysis revealed that metabolic profiles can be used to further differentiate metabolic syndrome with 3 versus 4–5 metabolic syndrome criteria. Collectively, these findings support targeted metabolomics approaches to distinguish metabolic syndrome from obesity alone, and to stratify metabolic syndrome status based on the number of criteria met. Impact statement We utilized mass spectrometry-based targeted metabolic profiling of 221 metabolites to evaluate the associations between metabolite profiles and established MetS criteria. To our best knowledge, the findings of this study provide the first evidence that metabolic profiles can be used to differentiate participants with MetS from similarly obese individuals who do not meet established criteria of MetS. Furthermore, the study demonstrated that within MetS participants, their unique metabolic profiles correlated to the number of criteria used for MetS determination. Taken together, this metabolic profiling approach can potentially serve as a novel tool for MetS detection and monitoring, and provide useful metabolic information for future interventions targeting obesity and MetS.

Download Full-text

LC–MS based metabolic fingerprinting of apricot pistils after self-compatible and self-incompatible pollinations

Plant Molecular Biology ◽

10.1007/s11103-020-01098-5 ◽

2020 ◽

Author(s):

József Lénárt ◽

Attila Gere ◽

Tim Causon ◽

Stephan Hann ◽

Mihály Dernovics ◽

...

Keyword(s):

Statistical Analysis ◽

High Performance ◽

Differential Expression Analysis ◽

Principal Component ◽

Prunus Armeniaca ◽

Metabolic Fingerprinting ◽

Negative Ion ◽

Multivariate Statistical ◽

Flight Mass Spectrometry ◽

Incompatibility Reactions

Abstract Key message LC-MS based metabolomics approach revealed that putative metabolites other than flavonoids may significantly contribute to the sexual compatibility reactions in Prunus armeniaca. Possible mechanisms on related microtubule-stabilizing effects are provided. Abstract Identification of metabolites playing crucial roles in sexual incompatibility reactions in apricot (Prunus armeniaca L.) was the aim of the study. Metabolic fingerprints of self-compatible and self-incompatible apricot pistils were created using liquid chromatography coupled to time-of-flight mass spectrometry followed by untargeted compound search. Multivariate statistical analysis revealed 15 significant differential compounds among the total of 4006 and 1005 aligned metabolites in positive and negative ion modes, respectively. Total explained variance of 89.55% in principal component analysis (PCA) indicated high quality of differential expression analysis. The statistical analysis showed significant differences between genotypes and pollination time as well, which demonstrated high performance of the metabolic fingerprinting and revealed the presence of metabolites with significant influence on the self-incompatibility reactions. Finally, polyketide-based macrolides similar to peloruside A and a hydroxy sphingosine derivative are suggested to be significant differential metabolites in the experiment. These results indicate a strategy of pollen tubes to protect microtubules and avoid growth arrest involved in sexual incompatibility reactions of apricot.

Download Full-text

Simultaneous Determination of Phenolic Acids, Anthraquinones, and Flavonoids in the Aerial Part and the Fruit of Xanthium Sibiricum by LC- ESI- QTRAP-MS/MS

Current Pharmaceutical Analysis ◽

10.2174/1573412914666180502125549 ◽

2019 ◽

Vol 15 (5) ◽

pp. 542-553

Author(s):

Hui Zhao ◽

Hao Cai ◽

Juan-Xiu Liu ◽

Sheng-Nan Wang ◽

Xun-Hong Liu ◽

...

Keyword(s):

Simultaneous Determination ◽

Phenolic Acids ◽

High Performance ◽

Aerial Part ◽

Multiple Reaction Monitoring ◽

Principal Component ◽

Negative Ion ◽

Xanthium Sibiricum ◽

Relative Standard

Background: Xanthium sibiricum is a well-known traditional Chinese medicine (TCM) that has been commonly used to treat rhinitis and related nasal diseases. The aim of this study was to develop a comprehensive analytical method based on high-performance liquid chromatographyelectrospray ionization coupled with triple quadrupole-linear ion trap mass spectrometry (LC-ESIQTRAP- MS/MS) for the simultaneous determination of phenolic acids, anthraquinones, and flavonoids in the aerial part and fruit of Xanthium sibiricum. Methods: The separation was completed on Agilent ZORBAX SB-C18 column (250 × 4.6 mm, 5μm) using methanol and 0.2% (v/v) aqueous formic acid as the mobile phase. The target components were analyzed in negative ion mode with accurate and sensitive multiple reaction monitoring (MRM) mode. Results: The correlation coefficients of all the calibration curves were higher than 0.9994. Relative standard deviations of intra- and inter-day precisions of the eighteen components were all lower than 2.87% and the recoveries were in the range from 97.73% to 101.82%. The validated method was successfully applied to possess forty Xanthium sibiricum samples (Xanthii Herba, Xanthii Fructus, and processed Xanthii Fructus) collected from different places in P. R. China. Furthermore, principal component analysis (PCA) was performed to evaluate and classify the samples according to the contents of the eighteen bioactive components. Conclusion: All the results demonstrated that the developed method was useful and could be applied for the overall assessment of the quality of Xanthii Herba and Xanthii Fructus.

Download Full-text

Amino Acid Profiles to Differentiate White Wines from Three Autochtonous Galician Varieties

Foods ◽

10.3390/foods9020114 ◽

2020 ◽

Vol 9 (2) ◽

pp. 114 ◽

Cited By ~ 1

Author(s):

José Manuel Mirás-Avalos ◽

Yolanda Bouzas-Cid ◽

Emiliano Trigo-Córdoba ◽

Ignacio Orriols ◽

Elena Falqué

Keyword(s):

Amino Acids ◽

Amino Acid ◽

High Performance ◽

Principal Component ◽

Wine Quality ◽

Photodiode Array Detection ◽

Relevant Role ◽

Amino Acid Profiles ◽

Primary Amino ◽

Amino Acid Contents

Amino acids play a relevant role in wine quality and can allow for classifying wines according to the variety. In this work, the amino acid contents of Albariño, Godello, and Treixadura wines, three autochthonous varieties from Galicia (NW Spain), were determined. During three consecutive vintages, these varieties were grown on the same vineyard and were harvested at optimum maturity, and the wines were elaborated following the same enological protocol. The identification and quantification of the primary amino acids were carried out by high-performance liquid chromatography with photodiode array detection, after a derivatization. Amino acid contents in these white varieties were within the range of values reported for other European wines, but Treixadura wines showed the highest concentrations, while wines from the Albariño variety showed the lowest contents. Apart from proline, whose concentrations were caused by yeast release, the most abundant amino acids were aspartic acid, glutamic acid, lysine, arginine, asparagine, alanine, and histidine. Principal component analysis separated wines by variety according to their amino acid contents.

Download Full-text

CryoProtect: A Web Server for Classifying Antifreeze Proteins from Nonantifreeze Proteins

Journal of Chemistry ◽

10.1155/2017/9861752 ◽

2017 ◽

Vol 2017 ◽

pp. 1-15 ◽

Cited By ~ 18

Author(s):

Reny Pratiwi ◽

Aijaz Ahmad Malik ◽

Nalini Schaduangrat ◽

Virapong Prachayasittikul ◽

Jarl E. S. Wikberg ◽

...

Keyword(s):

Amino Acids ◽

Physicochemical Properties ◽

Predictive Model ◽

High Performance ◽

Web Server ◽

Principal Component ◽

Large Set ◽

Data Set ◽

Diverse Range ◽

Ice Binding

Antifreeze protein (AFP) is an ice-binding protein that protects organisms from freezing in extremely cold environments. AFPs are found across a diverse range of species and, therefore, significantly differ in their structures. As there are no consensus sequences available for determining the ice-binding domain of AFPs, thus the prediction and characterization of AFPs from their sequence is a challenging task. This study addresses this issue by predicting AFPs directly from sequence on a large set of 478 AFPs and 9,139 non-AFPs using machine learning (e.g., random forest) as a function of interpretable features (e.g., amino acid composition, dipeptide composition, and physicochemical properties). Furthermore, AFPs were characterized using propensity scores and important physicochemical properties via statistical and principal component analysis. The predictive model afforded high performance with an accuracy of 88.28% and results revealed that AFPs are likely to be composed of hydrophobic amino acids as well as amino acids with hydroxyl and sulfhydryl side chains. The predictive model is provided as a free publicly available web server called CryoProtect for classifying query protein sequence as being either AFP or non-AFP. The data set and source code are for reproducing the results which are provided on GitHub.

Download Full-text

Plasma Amino Acids May Improve Prediction Accuracy of Cerebral Vasospasm after Aneurysmal Subarachnoid Haemorrhage

Journal of Clinical Medicine ◽

10.3390/jcm11020380 ◽

2022 ◽

Vol 11 (2) ◽

pp. 380

Author(s):

Ernest Jan Bobeff ◽

Malgorzata Bukowiecka-Matusiak ◽

Konrad Stawiski ◽

Karol Wiśniewski ◽

Izabela Burzynska-Pedziwiatr ◽

...

Keyword(s):

Amino Acids ◽

Cerebral Vasospasm ◽

High Performance ◽

Principal Component ◽

Predictive Performance ◽

Aneurysmal Subarachnoid Haemorrhage ◽

Plasma Amino Acids ◽

Performance Error ◽

Leave One Out ◽

Great Burden

Aneurysmal subarachnoid haemorrhages (aSAH) account for 5% of strokes and continues to place a great burden on patients and their families. Cerebral vasospasm (CVS) is one of the main causes of death after aSAH, and is usually diagnosed between day 3 and 14 after bleeding. Its pathogenesis remains poorly understood. To verify whether plasma concentration of amino acids have prognostic value in predicting CVS, we analysed data from 35 patients after aSAH (median age 55 years, IQR 39–62; 20 females, 57.1%), and 37 healthy volunteers (median age 50 years, IQR 38–56; 19 females, 51.4%). Fasting peripheral blood samples were collected on postoperative day one and seven. High performance liquid chromatography-mass spectrometry (HPLC-MS) analysis was performed. The results showed that plasma from patients after aSAH featured a distinctive amino acids concentration which was presented in both principal component analysis and direct comparison. No significant differences were noted between postoperative day one and seven. A total of 18 patients from the study group (51.4%) developed CVS. Hydroxyproline (AUC = 0.7042, 95%CI 0.5259–0.8826, p = 0.0248) and phenylalanine (AUC = 0.6944, 95%CI 0.5119–0.877, p = 0.0368) presented significant CVS prediction potential. Combining the Hunt-Hess Scale and plasma levels of hydroxyproline and phenylalanine provided the model with the best predictive performance and the lowest leave-one-out cross-validation of performance error. Our results suggest that plasma amino acids may improve sensitivity and specificity of Hunt-Hess scale in predicting CVS.

Download Full-text

Plasma Characteristic Metabolites of Pediatric Community Acquired Pneumonia in TCM Syndrome Differentiation Syndrome Differentiation

10.21203/rs.3.rs-141954/v1 ◽

2021 ◽

Author(s):

Li An ◽

Lili Lin ◽

Shouchuan Wang ◽

Xia Zhao ◽

Tong Xie ◽

...

Keyword(s):

Amino Acids ◽

Ion Trap ◽

Clinical Manifestations ◽

Principal Component ◽

Ultra Performance Liquid Chromatography ◽

Community Acquired Pneumonia ◽

Syndrome Differentiation ◽

P Value ◽

Metabolic Profiles ◽

Potential Biomarkers

Abstract Background Cold syndrome CS and Heat syndrome ( H S)S), with the opposite clinical manifestations, are two main syndrome types of pediatric community acquired pneumonia ( in Traditional Chinese medicine TCM )). According to research of syndrome types among CAP children, about 2.92% of them can be identified with CS while 91.25% with HS. This study aim s t o analyze plasma metabolic profiles and find out potential biomarkers for distinguishing H S from CS.Methods A total of 296 patients and 55 healthy controls (HC) were divided into discovery group ( n =213, HS=160, CS=23, HC= 30) and validation group N=138, HS=93, CS=20, HC = Plasma metabolic profiles were detected by ultra performance liquid chromatography combined with linear ion trap quadrupole-Orbitrap mass spectrometry (UPLC/LTQ Orbitrap MS) in both positive and negative mode. Finally, plasma metabolic profiles were obtained through principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS DA)DA). Differential metabolites in CS and HS were screened by counting the value of fold change (FC 1.5 or 0.667 P value ( P 0.05 ) and false discovery rate (FDR 0.05 Diagnostic accuracy of potential biomarkers was evaluated by receiver operating characteristic (ROC) curve.Results Among all metabolites 3 amino acids including alanine, phenylalanine, arginine, and 4 glycerophospholipids including lysoPC20:1, lysoPE16:0, lysoPE18:0, PE(16:0 22:6) were increased (FC 1.5 FDR 0.05) in CS versus HC . While 6 glycerophospholipids including PC(18:1 18:1), PC(20:4 20:4), lysoPE 20:4, lysoPE 18:2, lysoPE 22:6 andPE(16:0 18:2) were decreased (FC 0. 667 FDR 0.05) in HS versus HC. However, Ceramide(d18:1 24:1) was increased in HS versus HC . Differential metabolites were mainly involved in amino acid, glycerophospholipid and linoleic acid metabolism via KEGG pathway analysis P<0.05) and they all exhibited good diagnostic abilities with ROC analysis AUC 0.9 54 Mo reover, lyso PC20:1, lysoPE16:0, lysoPE18:2, lysoPE20:4, lysoPE22:6, PC(18:1_18:1), PC(20:4_20: and PC(P 16:0_22:4) may serve as potential biomarkers for distinguishing HS from CS.Conclusions Plasma metabolism of amino acids and lipids (triglyceride, glycerophospholipid and sphingomyelin were largely disturbed in CAP children with CS or HS. Among them, detection of glycerophospholipids via metabolomics can help diagnose these two syndrome types on clinic.

Download Full-text

Metabolic profiles of Cuibi-1 and Zhongyan-100 flue-cured tobacco leaves in different growing regions by gas chromatography/mass spectrometry

Royal Society Open Science ◽

10.1098/rsos.180261 ◽

2018 ◽

Vol 5 (5) ◽

pp. 180261 ◽

Cited By ~ 1

Author(s):

Bo Sun ◽

Ai-Hong Zheng ◽

Fen Zhang ◽

Ke-Su Wei ◽

Qing Chen ◽

...

Keyword(s):

Mass Spectrometry ◽

Amino Acids ◽

Gas Chromatography ◽

Principal Component ◽

Hierarchical Cluster ◽

Gas Chromatography Mass Spectrometry ◽

Metabolic Profiles ◽

Tobacco Leaves ◽

Chromatography Mass Spectrometry ◽

Geographical Regions

The metabolic profiles of tobacco leaves of two differential Chinese cultivars from different growing regions were analysed using gas chromatography–mass spectrometry (GC–MS). The results of principal component analysis, partial least-squares discriminant analysis and hierarchical cluster analysis showed significant differences in metabolome among three groups, identified 24 differential metabolites, and analysed the metabolic pathway in which the metabolites were involved. Among them, 13 metabolites were associated with geographical regions, including seven organic and fatty acids, four carbohydrates and two secondary metabolites. Four amino acids and two monosaccharides were associated with cultivars and the remaining five metabolites were associated with both. The relationships among the differential metabolites and the distinct characteristics of environment and cultivar were further discussed. In addition, correlation analysis indicated that most of the differential carbohydrates were negatively correlated with the differential amino acids and organic acids. Taken together, this study demonstrates the metabolite differences between two cultivars in different regions, and highlights the effect of environment and cultivar on tobacco leaf metabolism.

Download Full-text

Simultaneous Determination of 9 Main Components of Lonicera japonica Thunb. by UPLC-MS/MS and Analysed Combine With Chemometrics

Natural Product Communications ◽

10.1177/1934578x20953272 ◽

2020 ◽

Vol 15 (9) ◽

pp. 1934578X2095327

Author(s):

Songtao Liu ◽

Lin Yang ◽

Song Wang ◽

Junying Pan

Keyword(s):

High Performance ◽

Principal Component ◽

Hierarchical Cluster ◽

Negative Ion ◽

Lonicera Japonica ◽

Application Research ◽

Active Components ◽

Main Components ◽

High Level

The purpose of this article is to establish a method to use ultra-high performance liquid chromatography (UPLC)-mass spectrometry (MS)/MS to simultaneously determine 9 main components of Lonicera japonica Thunb. in negative-ion scanning mode, and the main components were analyzed by chemometrics. The chromatographic separation uses the Thermo Hypersil GOLD column (100 mm × 2.1 mm, 1.9 µm) with a constant temperature of 45 °C. The mobile phase consists of methanol and water containing 0.2% formic acid. The results show that 9 compounds had a good linear relationship ( R² > 0.9991), and both intraday and interday precisions and stability have the eligible ranges of relative SDs (RSDs; 0.96%-2.26%, 0.52%-3.04%, and 0.85%-2.15%, respectively). The recovery rates were between 75.90% and 110.58%. The results of chemometrics including hierarchical cluster analysis and principal component analysis showed that there were obvious differences in the content of active components in L. japonica from different regions, and the compounds with the highest contribution to the drug were identified. Through the UPLC-MS/MS combined chemometrics analysis of L. japonica, this experiment can provide a reference for further research on the modernization and innovation of L. japonica and the application research of a high level and multidirection.

Download Full-text