PubMed

Related Articles The Anti-Oxidant Drug Tempol Promotes Functional Metabolic Changes in the Gut Microbiota. J Proteome Res. 2015 Dec 23; Authors: Cai J, Zhang L, Jones RA, Correll JB, Hatzakis E, Smith PB, Gonzalez FJ, Patterson AD Abstract Recent studies have identified the important role of the gut microbiota in the pathogenesis and progression of obesity and related metabolic disorders. The antioxidant tempol was shown to prevent or reduce weight gain and modulate the gut microbiota community in mice; however, the mechanism by which tempol modulates weight gain/loss with respect to the host and gut microbiota has not been clearly established. Here we show that tempol (0, 1, 10, and 50 mg/kg p.o. for 5 days) decreased cecal bacterial fermentation and increased fecal energy excretion in a dose-dependent manner. Liver 1H NMR-based metabolomics identified a dose-dependent decrease in glycogen and glucose, enhanced glucogenic and ketogenic activity (tyrosine and phenylalanine), and increased activation of the glycolysis pathway. Serum 1H NMR-based metabolomics indicated that tempol promotes enhanced glucose catabolism. Hepatic gene expression was significantly altered as demonstrated by an increase in Pepck and G6pase and a decrease in Hnf4a, ChREBP, Fabp1, and Cd36 mRNAs. No significant change in the liver and serum metabolomic profiles were observed in germ-free mice thus establishing a significant role for the gut microbiota in mediating the beneficial metabolic effects of tempol. These results demonstrate that tempol modulates the gut microbial community and its function resulting in reduced host energy availability and a significant shift in liver metabolism towards a more catabolic state. PMID: 26696396 [PubMed - as supplied by publisher]

Related Articles Biomarkers for interstitial cystitis/painful bladder syndrome. Womens Health (Lond Engl). 2015 Dec 23; Authors: Argade S, Chermansky C, Tyagi P PMID: 26696241 [PubMed - as supplied by publisher]

Related Articles Longitudinal study of circulating oxidized LDL and HDL and fatty liver: The Cardiovascular Risk in Young Finns Study. Free Radic Res. 2015 Dec 23;:1-21 Authors: Kaikkonen JE, Kresanov P, Ahotupa M, Jula A, Mikkilä V, Viikari JS, Juonala M, Hutri-Kähönen N, Kähönen M, Lehtimäki T, Kangas AJ, Soininen P, Ala-Korpela M, Raitakari OT Abstract Oxidative reactions are thought to play a role in the inflammatory condition called fatty liver. It is unclear whether oxidized lipoprotein lipids or proteins are associated with future fatty liver. In the Cardiovascular Risk in Young Finns Study, we determined the circulating levels of LDL and HDL oxidized lipids and studied their associations with fatty liver assessed by ultrasonography. There were 1286 middle-aged subjects with normal liver and 288 subjects with fatty liver. Analysis of oxidized lipids consisted of conjugated dienes in isolated HDL (oxHDLlipids) and LDL (oxLDLlipids). Oxidized LDL was also measured with a method based on antibodies against oxidized apolipoprotein B (oxLDLprot). After adjustment for age, sex, leisure-time physical activity, body mass index, alcohol intake, smoking, serum LDL and HDL cholesterol as well as particle concentrations, participants with elevated oxLDLlipids (odds ratio for 1-SD change in oxLDLlipids=1.27, P=0.011) had an increased risk for fatty liver. Similarly, a high oxidation score (oxLDLlipids+oxLDLprot) was directly associated with fatty liver (odds ratio=1.34, P=0.012). The strongest direct association was seen with a high oxLDLlipids/oxHDLlipids ratio (odds ratio=1.49, P=0.001). These data suggest that oxidized lipoprotein lipids are linked with the risk of fatty liver in middle-aged adults. (194/200 words). PMID: 26695550 [PubMed - as supplied by publisher]

Related Articles Improved quantification of farnesene during microbial production from Saccharomyces cerevisiae in two-liquid-phase fermentations. Talanta. 2016 Jan 1;146:100-6 Authors: Tippmann S, Nielsen J, Khoomrung S Abstract Organic solvents are widely used in microbial fermentations to reduce gas stripping effects and capture hydrophobic or toxic compounds. Reliable quantification of biochemical products in these overlays is highly challenging and practically difficult. Here, we present a significant improvement of identification and quantification methods for farnesene produced by Saccharomyces cerevisiae in two-liquid-phase fermentations using GC-MS and GC-FID. By increasing the polarity of the stationary phase introducing a ZB-50 column (50%-phenyl-50%-dimethylsiloxane) peak intensity could be increased and solvent carryover could be minimized. Direct quantification of farnesene in dodecane was achieved by GC-FID whereas GC-MS demonstrated to be an excellent technique for identification of known and unknown metabolites. The GC-FID is a suitable technique for direct quantification of farnesene in complex matrices as shown by the good calibration curve (R(2)>0.998, N=5) within the tested concentration range of 1-50µg/mL and the reproducibility of the intensity (intraday; <10% RSD at each concentration; N=5). The limit of detection (LOD) and limit of quantification (LOQ) of the method were 0.24 and 0.80µg/mL, respectively. Furthermore, the FID method proved to be highly stable with regard to the intensity of the calibration (N=6) when the measurements were performed across 250 samples that were derived from a dodecane overlay. PMID: 26695240 [PubMed - in process]

Related Articles A Combined Metabolomic and Proteomic Analysis of Gestational Diabetes Mellitus. Int J Mol Sci. 2015;16(12):30034-45 Authors: Hajduk J, Klupczynska A, Dereziński P, Matysiak J, Kokot P, Nowak DM, Gajęcka M, Nowak-Markwitz E, Kokot ZJ Abstract The aim of this pilot study was to apply a novel combined metabolomic and proteomic approach in analysis of gestational diabetes mellitus. The investigation was performed with plasma samples derived from pregnant women with diagnosed gestational diabetes mellitus (n = 18) and a matched control group (n = 13). The mass spectrometry-based analyses allowed to determine 42 free amino acids and low molecular-weight peptide profiles. Different expressions of several peptides and altered amino acid profiles were observed in the analyzed groups. The combination of proteomic and metabolomic data allowed obtaining the model with a high discriminatory power, where amino acids ethanolamine, l-citrulline, l-asparagine, and peptide ions with m/z 1488.59; 4111.89 and 2913.15 had the highest contribution to the model. The sensitivity (94.44%) and specificity (84.62%), as well as the total group membership classification value (90.32%) calculated from the post hoc classification matrix of a joint model were the highest when compared with a single analysis of either amino acid levels or peptide ion intensities. The obtained results indicated a high potential of integration of proteomic and metabolomics analysis regardless the sample size. This promising approach together with clinical evaluation of the subjects can also be used in the study of other diseases. PMID: 26694367 [PubMed - in process]

Related Articles Electronic Nose and Exhaled Breath NMR-based Metabolomics Applications in Airways Disease. Curr Top Med Chem. 2015 Dec 22; Authors: Santini G, Mores N, Penas A, Capuano R, Mondino C, Trové A, Macagno F, Zini G, Cattani P, Martinelli E, Motta A, Macis G, Ciabattoni G, Montuschi P Abstract Breathomics, the multidimensional molecular analysis of exhaled breath, includes analysis of exhaled breath with gas-chromatography/mass spectrometry (GC/MS) and electronic noses (e-noses), and metabolomics of exhaled breath condensate (EBC), a non-invasive technique which provides information on the composition of airway lining fluid, generally by high-resolution nuclear magnetic resonance (NMR) spectroscopy or MS methods. Metabolomics is the identification and quantification of small molecular weight metabolites in a biofluid. Specific profiles of volatile compounds in exhaled breath and metabolites in EBC (breathprints) are potentially useful surrogate markers of inflammatory respiratory diseases. Electronic noses (e-noses) are artificial sensor systems, usually consisting of chemical cross-reactive sensor arrays for characterization of patterns of breath volatile compounds, and algorithms for breathprints classification. E-noses are handheld, portable, and provide real-time data. E-nose breathprints can reflect respiratory inflammation. E-noses and NMR-based metabolomics of EBC can distinguish patients with respiratory diseases such as asthma, COPD, and lung cancer, or diseases with a clinically relevant respiratory component including cystic fibrosis and primary ciliary dyskinesia, and healthy individuals. Breathomics has also been reported to identify patients affected by different types of respiratory diseases. Patterns of breath volatile compounds detected by e-nose and EBC metabolic profiles have been associated with asthma phenotypes. In combination with other -omics platforms, breathomics might provide a molecular approach to respiratory disease phenotyping and a molecular basis to tailored pharmacotherapeutic strategies. Breathomics might also contribute to identify new surrogate markers of respiratory inflammation, thus, facilitating drug discovery. Validation in newly recruited, prospective independent cohorts is essential for development of e-nose and EBC NMRbased metabolomics techniques. PMID: 26693732 [PubMed - as supplied by publisher]

Related Articles Metabolic Profiling and Classification of Propolis Samples from Southern Brazil: An NMR-Based Platform Coupled with Machine Learning. J Nat Prod. 2015 Dec 22; Authors: Maraschin M, Somensi-Zeggio A, Oliveira SK, Kuhnen S, Tomazzoli MM, Raguzzoni JC, Zeri AC, Carreira R, Correia S, Costa C, Rocha M Abstract The chemical composition of propolis is affected by environmental factors and harvest season, making it difficult to standardize its extracts for medicinal usage. By detecting a typical chemical profile associated with propolis from a specific production region or season, certain types of propolis may be used to obtain a specific pharmacological activity. In this study, propolis from three agroecological regions (plain, plateau, and highlands) from southern Brazil, collected over the four seasons of 2010, were investigated through a novel NMR-based metabolomics data analysis workflow. Chemometrics and machine learning algorithms (PLS-DA and RF), including methods to estimate variable importance in classification, were used in this study. The machine learning and feature selection methods permitted construction of models for propolis sample classification with high accuracy (>75%, reaching ∼90% in the best case), better discriminating samples regarding their collection seasons comparatively to the harvest regions. PLS-DA and RF allowed the identification of biomarkers for sample discrimination, expanding the set of discriminating features and adding relevant information for the identification of the class-determining metabolites. The NMR-based metabolomics analytical platform, coupled to bioinformatic tools, allowed characterization and classification of Brazilian propolis samples regarding the metabolite signature of important compounds, i.e., chemical fingerprint, harvest seasons, and production regions. PMID: 26693586 [PubMed - as supplied by publisher]

Related Articles Differential mobility separation of leukotrienes and protectins. Anal Chem. 2015;87(10):5036-40 Authors: Jónasdóttir HS, Papan C, Fabritz S, Balas L, Durand T, Hardardottir I, Freysdottir J, Giera M Abstract Differential mobility spectrometry (DMS) is capable of separating stereoisomeric molecular ions based on their mobility in an oscillating electrical field with an asymmetric waveform. Thus, it is an "orthogonal" technique to chromatography and (tandem) mass spectrometry. Bioactive lipids, particularly of the eicosanoid and docosanoid class feature numerous stereoisomers, which exhibit a highly specific structure-activity relationship. Moreover, the geometry of these compounds also reflects their biochemical origin. Therefore, the unambiguous characterization of related isomers of the eicosanoid and docosanoid classes is of fundamental importance to the understanding of their origin and function in many biological processes. Here we show, that SelexION DMS technology coupled to μLC-MS/MS is capable of differentiating at least five closely related leukotrienes partially coeluting and (almost) unresolvable using LC-MS/MS only. We applied the developed method to the separation of LTB4 and its coeluting isomer 5S,12S-diHETE in murine peritoneal exudate cells, showing that LTB4 is present only after zymosan A injection while its isomer 5S,12S-diHETE is produced after saline (PBS) administration. Additionally, we show that the SelexION technology can also be applied to the separation of PD1 and PDX (10S,17S-diHDHA), two isomeric protectins. PMID: 25915161 [PubMed - indexed for MEDLINE]

Lipid metabolites of the phospholipase A2 pathway and inflammatory cytokines are associated with brain volume in paediatric cerebral malaria. Malar J. 2015;14(1):513 Authors: Pappa V, Seydel K, Gupta S, Feintuch CM, Potchen MJ, Kampondeni S, Goldman-Yassen A, Veenstra M, Lopez L, Kim RS, Berman JW, Taylor T, Daily JP Abstract BACKGROUND: Cerebral malaria (CM) remains a significant cause of morbidity and mortality in children in sub-Saharan Africa. CM mortality has been associated with increased brain volume, seen on neuroimaging studies. METHODS: To examine the potential role of blood metabolites and inflammatory mediators in increased brain volume in Malawian children with CM, an association study was performed between plasma metabolites, cytokine levels and phospholipase A2 (PLA2) activity with brain volume. RESULTS: The metabolomics analysis demonstrated arachidonic acid and other lysophospholipids to be positively associated with brain swelling. These lipids are products of the PLA2 enzyme and an association of plasma PLA2 enzymatic activity with brain swelling was confirmed. TNFα, which can upregulate PLA2 activity, was associated with brain volume. In addition, CCL2 and IL-8 were also associated with brain volume. Some of these cytokines can alter endothelial cell tight junction proteins and increase blood brain barrier permeability. CONCLUSIONS: Taken together, paediatric CM brain volume was associated with products of the PLA2 pathway and inflammatory cytokines. Their role in causality is unknown. These molecules will need to undergo testing in vitro and in animal models to understand their role in processes of increased brain volume. These observations provide novel data on host physiology associated with paediatric CM brain swelling, and may both inform pathogenesis models and suggest adjunct therapies that could improve the morbidity and mortality associated with paediatric CM. PMID: 26691993 [PubMed - in process]

Liver lipid metabolism is altered by increased circulating estrogen to androgen ratio in male mouse. J Proteomics. 2015 Dec 9; Authors: Vehmas AP, Adam M, Laajala TD, Kastenmüller G, Prehn C, Rozman J, Ohlsson C, Fuchs H, de Angelis MH, Gailus-Durner V, Elo LL, Aittokallio T, Adamski J, Corthals G, Poutanen M, Strauss L Abstract Estrogens are suggested to lower the risk of developing metabolic syndrome in both sexes. In this study, we investigated how the increased circulating estrogen-to-androgen ratio (E/A) alters liver lipid metabolism in males. The cytochrome P450 aromatase (P450arom) is an enzyme converting androgens to estrogens. Male mice overexpressing human aromatase enzyme (AROM+ mice), and thus have high circulating E/A, were used as a model in this study. Proteomics and gene expression analyses indicated an increase in the peroxisomal β-oxidation in the liver of AROM+ mice as compared with their wild type littermates. Correspondingly, metabolomic analysis revealed a decrease in the amount of phosphatidylcholines with long-chain fatty acids in the plasma. With interest we noted that the expression of Cyp4a12a enzyme, which specifically metabolizes arachidonic acid (AA) to 20-hydroxy AA, was dramatically decreased in the AROM+ liver. As a consequence, increased amounts of phospholipids having AA as a fatty acid tail were detected in the plasma of the AROM+ mice. Overall, these observations demonstrate that high circulating E/A in males is linked to indicators of higher peroxisomal β-oxidation and lower AA metabolism in the liver. Furthermore, the plasma phospholipid profile reflects the changes in the liver lipid metabolism. BIOLOGICAL SIGNIFICANCE: The role of sex steroid hormones in the development of metabolic diseases is a topical issue. Lipid metabolism in both sexes supposedly benefits from estrogens, and low circulating estrogen to androgen ratio has been shown to lead to liver steatosis in males. However, there are no comprehensive studies showing the effects of sex steroid hormones on the expression of genes regulating liver lipid metabolism on both mRNA and protein levels. In this study a combination of quantitative MS-based proteome measurements and mRNA microarray both consistently indicated a set of genes that are deregulated in the liver of male mice having high circulating E/A. Interestingly, the results of targeted profiling of phospholipids in the plasma by LC-MS/MS were in line with the mRNA and protein measurements carried out in the liver, suggesting that plasma phospholipid profile could be used as an indicator of altered liver lipid metabolism. PMID: 26691839 [PubMed - as supplied by publisher]

Investigation of signaling molecules and metabolites found in crustacean hemolymph via in vivo microdialysis using a multi-faceted mass spectrometric platform. Electrophoresis. 2015 Dec 22; Authors: Jiang S, Liang Z, Hao L, Li L Abstract Neurotransmitters (NTs) are endogenous signaling molecules which play an important role in regulating various physiological processes in animals. Detection of these chemical messengers is often challenging due to their low concentration levels and fast degradation rate in vitro. In order to address these challenges, herein we employed in vivo microdialysis (MD) sampling to study neurotransmitters in the crustacean model Cancer borealis. Multi-faceted separation tools, such as capillary electrophoresis (CE) and ion mobility mass spectrometry were utilized in this work. Small molecules were separated by different mechanisms and detected by matrix-assisted laser desorption/ionization mass spectrometric imaging (MALDI-MSI). Performance of this separation-based MSI platform was also compared to liquid chromatography-electrospray ionization mass spectrometry (LC-ESI-MS). By utilizing both MALDI and ESI MS, a total of 208 small molecule neurotransmitters and metabolites were identified, of which 39 were identified as signaling molecules secreted in vivo. In addition, the inherent property of sub micro-scale sample consumption using CE enables shorter time of MD sample collection. Temporal resolution of in vivo MD was improved by approximately 10-fold compared to LC-ESI-MS, indicating the significant advantage of applying separation-assisted MALDI MS imaging platform. This article is protected by copyright. All rights reserved. PMID: 26691021 [PubMed - as supplied by publisher]

Targeted and Untargeted Metabolomics to Explore the Bioavailability of the Secoiridoids from a Seed/Fruit Extract (Fraxinus angustifolia Vahl) in Human Healthy Volunteers: A Preliminary Study. Molecules. 2015;20(12):22202-19 Authors: García-Villalba R, Tomás-Barberán FA, Fança-Berthon P, Roller M, Zafrilla P, Issaly N, García-Conesa MT Abstract The bark, seeds, fruits and leaves of the genus Fraxinus (Oleaceae) which contain a wide range of phytochemicals, mostly secoiridoid glucosides, have been widely used in folk medicine against a number of ailments, yet little is known about the metabolism and uptake of the major Fraxinus components. The aim of this work was to advance in the knowledge on the bioavailability of the secoiridoids present in a Fraxinus angustifolia Vahl seed/fruit extract using both targeted and untargeted metabolomic analyses. Plasma and urine samples from nine healthy volunteers were taken at specific time intervals following the intake of the extract and analyzed by UPLC-ESI-QTOF. Predicted metabolites such as tyrosol and ligstroside-aglycone glucuronides and sulfates were detected at low intensity. These compounds reached peak plasma levels 2 h after the intake and exhibited high variability among the participants. The ligstroside-aglycone conjugates may be considered as potential biomarkers of the Fraxinus secoiridoids intake. Using the untargeted approach we additionally detected phenolic conjugates identified as ferulic acid and caffeic acid sulfates, as well as hydroxybenzyl and hydroxyphenylacetaldehyde sulfate derivatives which support further metabolism of the secoiridoids by phase I and (or) microbial enzymes. Overall, the results of this study suggest low uptake of intact secoiridoids from a Fraxinus angustifolia Vahl extract in healthy human volunteers and metabolic conversion by esterases, glycosidases, and phase II sulfo- and glucuronosyl transferases to form smaller conjugated derivatives. PMID: 26690403 [PubMed - in process]

Effective Estimation of Dynamic Metabolic Fluxes Using (13)C Labeling and Piecewise Affine Approximation: From Theory to Practical Applicability. Metabolites. 2015;5(4):697-719 Authors: Schumacher R, Wahl SA Abstract The design of microbial production processes relies on rational choices for metabolic engineering of the production host and the process conditions. These require a systematic and quantitative understanding of cellular regulation. Therefore, a novel method for dynamic flux identification using quantitative metabolomics and (13)C labeling to identify piecewise-affine (PWA) flux functions has been described recently. Obtaining flux estimates nevertheless still required frequent manual reinitalization to obtain a good reproduction of the experimental data and, moreover, did not optimize on all observables simultaneously (metabolites and isotopomer concentrations). In our contribution we focus on measures to achieve faster and robust dynamic flux estimation which leads to a high dimensional parameter estimation problem. Specifically, we address the following challenges within the PWA problem formulation: (1) Fast selection of sufficient domains for the PWA flux functions, (2) Control of over-fitting in the concentration space using shape-prescriptive modeling and (3) robust and efficient implementation of the parameter estimation using the hybrid implicit filtering algorithm. With the improvements we significantly speed up the convergence by efficiently exploiting that the optimization problem is partly linear. This allows application to larger-scale metabolic networks and demonstrates that the proposed approach is not purely theoretical, but also applicable in practice. PMID: 26690237 [PubMed]

Sex-Dependent Depression-Like Behavior Induced by Respiratory Administration of Aluminum Oxide Nanoparticles. Int J Environ Res Public Health. 2015;12(12):15692-705 Authors: Zhang X, Xu Y, Zhou L, Zhang C, Meng Q, Wu S, Wang S, Ding Z, Chen X, Li X, Chen R Abstract Ultrafine aluminum oxide, which are abundant in ambient and involved occupational environments, are associated with neurobehavioral alterations. However, few studies have focused on the effect of sex differences following exposure to environmental Al₂O₃ ultrafine particles. In the present study, male and female mice were exposed to Al₂O₃ nanoparticles (NPs) through a respiratory route. Only the female mice showed depression-like behavior. Although no obvious pathological changes were observed in mice brain tissues, the neurotransmitter and voltage-gated ion channel related gene expression, as well as the small molecule metabolites in the cerebral cortex, were differentially modulated between male and female mice. Both mental disorder-involved gene expression levels and metabolomics analysis results strongly suggested that glutamate pathways were implicated in sex differentiation induced by Al₂O₃ NPs. Results demonstrated the potential mechanism of environmental ultrafine particle-induced depression-like behavior and the importance of sex dimorphism in the toxic research of environmental chemicals. PMID: 26690197 [PubMed - in process]

The anti-atherosclerotic effect of tanshinol borneol ester using fecal metabolomics based on liquid chromatography-mass spectrometry. Analyst. 2015 Dec 22; Authors: Jia P, Wang S, Xiao C, Yang L, Chen Y, Jiang W, Zheng X, Zhao G, Zang W, Zheng X Abstract Tanshinol borneol ester (DBZ) is a novel experimental compound that consists of two chemical structural units from danshensu and borneol. It exhibits efficacious anti-ischemic and anti-atherosclerosis activities in rats. A fecal metabolomics based on Liquid Chromatography-Mass Spectrometry combined with clinical histopathology and blood lipid estimation was employed to assess the efficacy and the metabolic changes caused by administration of DBZ in atherosclerotic rats. There were the typical pathological features of atherosclerosis and significantly increased levels of TC, TG and LDL-C in the atherosclerotic rat group. Nevertheless, atherosclerotic rats administered both DBZ (at a dose of 40 mg kg(-1)) and simvastatin (at a dose of 20 mg kg(-1)) showed good therapeutic effects. The results of the metabolomics studies showed that 55 differential metabolites such as sebacic acid, enterodiol, nonanedioic acid, dodecanedioic acid, cholic acid, 13(S)-HPODE, deoxycholic acid, some phosphatidylglycerol and phosphatidic acids were found, indicating that abnormal metabolism occurred in the pathways of fatty acid oxidation, linoleic acid metabolism, bile acid biosynthesis and glycerophospholipid metabolism in atherosclerotic rats. Compared to those in the model group, the contents of 41 differential metabolites showed a tendency to recover to a healthy level after DBZ administration. Metabolomics studies suggested that DBZ exhibited good treatment efficacy against atherosclerosis by adjusting disturbed metabolic pathways related to atherosclerosis. This study could provide an experimental basis for DBZ's application to act as a candidate drug with anti-atherosclerosis activity. PMID: 26689835 [PubMed - as supplied by publisher]

Principal component analysis of molecularly-based signals from infant formula contaminations using LC-MS and NMR in foodomics. J Sci Food Agric. 2015 Dec 22; Authors: Inoue K, Tanada C, Hosoya T, Yoshida S, Akiba T, Min JZ, Todoroki K, Yamano Y, Kumazawa S, Toyo'oka T Abstract BACKGROUND: The challenge in developing analytical assessment of unexpected excess contaminations in infant formula has been the most significant project to address the widespread issue of food safety and security. Foodomics based on metabolomics techniques provides powerful tools for the detection of tampering cases with intentional contaminations. However, the safety and risk assessments of infant formula to reveal not only the targeted presences of toxic chemicals, but also molecular changes involving unexpected contaminations, have not been reported. In this study, a huge amount of raw molecularly-based signals from infant formula was analyzed using the reversed phase and hydrophilic interaction chromatography with time-of-flight MS (LC-MS) and (1) H-nuclear magnetic resonance (NMR) and then processed by a principal component analysis (PCA). RESULTS: PCA plots visualized signature trends in the complex signal-data batches from each excess contamination of detectable chemicals by LC-MS and NMR. These trends in the different batches from a portion of excess chemical contaminations such as pesticides, melamine and heavy-metals and out-of-date product can be visualized from spectrally-discriminated infant formula samples. CONCLUSION: PCA plots provide possible attempts to maximize the covariance between the stable lot-to-lot uniformity and excess exogenous contaminations and/or degradation to discriminate against the molecularly-based signals from infant formulas. PMID: 26689721 [PubMed - as supplied by publisher]

Mass Spectrometry-Based Metabolomics: A Practical Guide : Sastia Prama Putri and Eiichiro Fukusaki, Editors CRC Press, Taylor & Francis Group, Boca Raton, FL ISBN: 978-1-4822-2376-7 2014, Hardcover, $112 US, 294 pages. J Am Soc Mass Spectrom. 2016 Jan;27(1):1-2 Authors: Shriver LP PMID: 26689410 [PubMed - in process]

Discrimination of Polygonatum species and identification of novel markers using 1H NMR and UPLC/Q-TOF MS based metabolite profiling. J Sci Food Agric. 2015 Dec 22; Authors: Lee MY, Moon BC, Kwon YK, Jung Y, Oh TK, Hwang GS Abstract BACKGROUND: Rhizomes of Polygonatum species are commonly used as herbal supplements in Asia. They have different medicinal effects by species but have been misused and mixed due to their similar taste and smell. Therefore, accurate and reliable analytical methods to discriminate between Polygonatum species are required. RESULTS: In this study, global and targeted metabolite profiling using (1) H nuclear magnetic resonance spectroscopy ((1) H NMR) and ultra-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC/Q-TOF MS) were applied to discriminate between different Polygonatum species. Partial least squared discriminant analysis (PLS-DA) models were used to classify and predict species of Polygonatum. Cross-validation derived from PLS-DA revealed good predictive accuracy. Polygonatum species were classified into unique patterns based on K-means cluster analysis. Compound 4-hydrobenzoic acid and trigonelline were identified as novel marker compounds and quantified accurately. CONCLUSION: Our results demonstrate that metabolite profiling approaches coupled with chemometric analysis can be used to classify and discriminate between different species of various herbal medicines. PMID: 26689164 [PubMed - as supplied by publisher]

Related Articles Trichome differentiation on leaf primordia of Helianthus annuus (Asteraceae): morphology, gene expression and metabolite profile. Planta. 2015 Apr;241(4):837-46 Authors: Aschenbrenner AK, Amrehn E, Bechtel L, Spring O Abstract MAIN CONCLUSION: Sunflower trichomes fully develop on embryonic plumula within 3 days after start of germination. Toxic sesquiterpene lactones are produced immediately thereafter thus protecting the apical bud of the seedling against herbivory. Helianthus annuus harbors non-glandular and two different types of multicellular glandular trichomes, namely the biseriate capitate glandular trichomes and the uniseriate linear glandular trichomes. The development of capitate glandular trichomes is well known from anther tips on sunflower disk florets, but not from leaves and no information is yet available on the development of the linear glandular trichomes. Scanning electron microscopy of sunflower seedlings unravelled that within the first 40 h of seed germination all three types of trichomes started to emerge on primordia of the first true leaves. Within the following 20-30 h trichomes developed from trichoblasts to fully differentiated hairs. Gene expression studies showed that genes involved in the trichome-based sesquiterpene lactone formation were up-regulated between 72 and 96 h after start of germination. Metabolite profiling with HPLC confirmed the synthesis of sesquiterpene lactones which may contribute to protect the germinating seedlings from herbivory. The study has shown that sunflower leaf primordia can serve as a fast and easy to handle model system for the investigation of trichome development in Asteraceae. PMID: 25515194 [PubMed - indexed for MEDLINE]

Related Articles Effect of breadmaking process on in vitro gut microbiota parameters in irritable bowel syndrome. PLoS One. 2014;9(10):e111225 Authors: Costabile A, Santarelli S, Claus SP, Sanderson J, Hudspith BN, Brostoff J, Ward JL, Lovegrove A, Shewry PR, Jones HE, Whitley AM, Gibson GR Abstract A variety of foods have been implicated in symptoms of patients with Irritable Bowel Syndrome (IBS) but wheat products are most frequently cited by patients as a trigger. Our aim was to investigate the effects of breads, which were fermented for different lengths of time, on the colonic microbiota using in vitro batch culture experiments. A set of in vitro anaerobic culture systems were run over a period of 24 h using faeces from 3 different IBS donors (Rome Criteria-mainly constipated) and 3 healthy donors. Changes in gut microbiota during a time course were identified by fluorescence in situ hybridisation (FISH), whilst the small-molecular weight metabolomic profile was determined by NMR analysis. Gas production was separately investigated in non pH-controlled, 36 h batch culture experiments. Numbers of bifidobacteria were higher in healthy subjects compared to IBS donors. In addition, the healthy donors showed a significant increase in bifidobacteria (P<0.005) after 8 h of fermentation of a bread produced using a sourdough process (type C) compared to breads produced with commercial yeasted dough (type B) and no time fermentation (Chorleywood Breadmaking process) (type A). A significant decrease of δ-Proteobacteria and most Gemmatimonadetes species was observed after 24 h fermentation of type C bread in both IBS and healthy donors. In general, IBS donors showed higher rates of gas production compared to healthy donors. Rates of gas production for type A and conventional long fermentation (type B) breads were almost identical in IBS and healthy donors. Sourdough bread produced significantly lower cumulative gas after 15 h fermentation as compared to type A and B breads in IBS donors but not in the healthy controls. In conclusion, breads fermented by the traditional long fermentation and sourdough are less likely to lead to IBS symptoms compared to bread made using the Chorleywood Breadmaking Process. PMID: 25356771 [PubMed - indexed for MEDLINE]