[Determination of the profiles of secondary metabolites characteristic of Alternaria strains isolated from tomato].

Science.gov (United States)

Benavidez Rozo, Martha Elizabeth; Patriarca, Andrea; Cabrera, Gabriela; Fernández Pinto, Virginia E

2014-01-01

Many Alternaria species have been studied for their ability to produce bioactive secondary metabolites, such as tentoxin (TEN), some of which have toxic properties. The main food contaminant toxins are tenuazonic acid, alternariol (AOH), alternariol monomethyl ether (AME), altenuene, and altertoxins i, ii and iii. To determine the profiles of secondary metabolites characteristic of Alternaria strains isolated from tomato for their chemotaxonomic classification. The profiles of secondary metabolites were determined by HPLC MS. The Alternaria isolates obtained from spoiled tomatoes belong, according to their morphological characteristics, to the species groups Alternaria alternata, Alternaria tenuissima and Alternaria arborescens, with A. tenuissima being the most frequent. The most frequent profiles of secondary metabolites belonging to the species groups A. alternata (AOH, AME, TEN), A. tenuissima (AOH, AME, TEN, tenuazonic acid) and A. arborescens (AOH, AME, TEN, tenuazonic acid) were determined, with some isolates of the latter being able to synthesize AAL toxins. Secondary metabolite profiles are a useful tool for the differentiation of small spored Alternaria isolates not easily identifiable by their morphological characteristics. Copyright © 2013 Revista Iberoamericana de Micología. Published by Elsevier Espana. All rights reserved.

Biomarker Research in Parkinson's Disease Using Metabolite Profiling

DEFF Research Database (Denmark)

Havelund, Jesper F; Heegaard, Niels H H; Færgeman, Nils J K

2017-01-01

Biomarker research in Parkinson's disease (PD) has long been dominated by measuring dopamine metabolites or alpha-synuclein in cerebrospinal fluid. However, these markers do not allow early detection, precise prognosis or monitoring of disease progression. Moreover, PD is now considered a multifa......) and purine metabolism (uric acid) are also altered in most metabolite profiling studies in PD......., the potential as a biomarker and the significance of understanding the pathophysiology of PD. Many of the studies report alterations in alanine, branched-chain amino acids and fatty acid metabolism, all pointing to mitochondrial dysfunction in PD. Aromatic amino acids (phenylalanine, tyrosine, tryptophan...

Secondary metabolites profiles and antioxidant activities of germinated brown and red rice

Science.gov (United States)

Nurnaistia, Y.; Aisyah, S.; Munawaroh, H. S. H.; Zackiyah

2018-05-01

The research aims to investigate the effect of germination on the secondary metabolite profiles and antioxidant activity of brown and red rice. The germination was performed by using a simple laboratory-scale machine that was designed and optimized to provide conditions that support the germination process. The germination was carried out for 2 days in dark conditions at 26°C and 99% humidity. Analysis of the secondary metabolite profile of ungerminated and germinated rice was performed using LC-MS. The antioxidant activities of ungerminated and germinated rice were done by using DPPH method. The results showed that the profiles of secondary metabolites of brown and red rice changed after germination. Some peaks were found to be induced in the germinated rice. However, some peaks were also loss during germination. The antioxidant activity of brown rice was slightly increased due to the germination, from 11.2% to 22.5%. Meanwhile the antioxidant activity of red rice was decreased after germination, from 73.8% to 60.0%.

Correlative analysis of metabolite profiling of Danggui Buxue Tang in rat biological fluids by rapid resolution LC-TOF/MS.

Science.gov (United States)

Li, Chang-Yin; Qi, Lian-Wen; Li, Ping

2011-04-28

In this work, the metabolite profiles of Danggui Buxue Tang (DBT) in rat bile and plasma were qualitatively described, and the possible metabolic pathways of DBT were subsequently proposed. Emphasis was put on correlative analysis of metabolite profiling in different biological fluids. After oral administration of DBT, bile and plasma samples were collected and pretreated by solid phase extraction. Rapid resolution liquid chromatography coupled to time-of-flight mass spectrometry (RRLC-TOFMS) was used for characterization of DBT-related compounds (parent compounds and metabolites) in biological matrices. A total of 142 metabolites were detected and tentatively identified from the drug-containing bile and plasma samples. Metabolite profiling shows that rat bile contained relatively more glutathione-derived conjugates, more saponins compounds and more diverse forms of metabolites than urine. The metabolite profile in plasma revealed that glucuronide conjugates of isoflavonoids, dimmers, acetylcysteine conjugates and parent form of phthalides, as well as saponin aglycones were the major circulating forms of DBT. Collectively, the metabolite profile analysis of DBT in different biological matrices provided a comprehensive understanding of the in vivo metabolic fates of constituents in DBT. Copyright © 2011 Elsevier B.V. All rights reserved.

The use of secondary metabolite profiling in chemotaxonomy of filamentous fungi

DEFF Research Database (Denmark)

Frisvad, Jens Christian; Andersen, Birgitte; Thrane, Ulf

2008-01-01

A secondary metabolite is a chemical compound produced by a limited number of fungal species in a genus, an order, or even phylum. A profile of secondary metabolites consists of all the different compounds a fungus can produce on a given substratum and includes toxins, antibiotics and other outwa......, Xylaria and in few basidiomycete genera, but not in Zygomycota and Chytridiomycota. (C) 2007 The British Mycological Society. Published by Elsevier Ltd. All rights reserved....

Alterations of urinary metabolite profile in model diabetic nephropathy

Energy Technology Data Exchange (ETDEWEB)

Stec, Donald F. [Vanderbilt Institute of Chemical Biology, Vanderbilt University Medical Center, Nashville, TN 37232 (United States); Wang, Suwan; Stothers, Cody [Department of Medicine, Vanderbilt University Medical Center, Nashville, TN 37232 (United States); Avance, Josh [Berea College, 1916 CPO, Berea, KY 40404 (United States); Denson, Deon [Choctaw Central High School, Philadelphia, MS 39350 (United States); Harris, Raymond [Department of Medicine, Vanderbilt University Medical Center, Nashville, TN 37232 (United States); Voziyan, Paul, E-mail: paul.voziyan@vanderbilt.edu [Department of Medicine, Vanderbilt University Medical Center, Nashville, TN 37232 (United States)

2015-01-09

Highlights: • {sup 1}H NMR spectroscopy was employed to study urinary metabolite profile in diabetic mouse models. • Mouse urinary metabolome showed major changes that are also found in human diabetic nephropathy. • These models can be new tools to study urinary biomarkers that are relevant to human disease. - Abstract: Countering the diabetes pandemic and consequent complications, such as nephropathy, will require better understanding of disease mechanisms and development of new diagnostic methods. Animal models can be versatile tools in studies of diabetic renal disease when model pathology is relevant to human diabetic nephropathy (DN). Diabetic models using endothelial nitric oxide synthase (eNOS) knock-out mice develop major renal lesions characteristic of human disease. However, it is unknown whether they can also reproduce changes in urinary metabolites found in human DN. We employed Type 1 and Type 2 diabetic mouse models of DN, i.e. STZ-eNOS{sup −/−} C57BLKS and eNOS{sup −/−} C57BLKS db/db, with the goal of determining changes in urinary metabolite profile using proton nuclear magnetic resonance (NMR). Six urinary metabolites with significantly lower levels in diabetic compared to control mice have been identified. Specifically, major changes were found in metabolites from tricarboxylic acid (TCA) cycle and aromatic amino acid catabolism including 3-indoxyl sulfate, cis-aconitate, 2-oxoisocaproate, N-phenyl-acetylglycine, 4-hydroxyphenyl acetate, and hippurate. Levels of 4-hydroxyphenyl acetic acid and hippuric acid showed the strongest reverse correlation to albumin-to-creatinine ratio (ACR), which is an indicator of renal damage. Importantly, similar changes in urinary hydroxyphenyl acetate and hippurate were previously reported in human renal disease. We demonstrated that STZ-eNOS{sup −/−} C57BLKS and eNOS{sup −/−} C57BLKS db/db mouse models can recapitulate changes in urinary metabolome found in human DN and therefore can be

Alterations of urinary metabolite profile in model diabetic nephropathy

International Nuclear Information System (INIS)

Stec, Donald F.; Wang, Suwan; Stothers, Cody; Avance, Josh; Denson, Deon; Harris, Raymond; Voziyan, Paul

2015-01-01

Highlights: • 1 H NMR spectroscopy was employed to study urinary metabolite profile in diabetic mouse models. • Mouse urinary metabolome showed major changes that are also found in human diabetic nephropathy. • These models can be new tools to study urinary biomarkers that are relevant to human disease. - Abstract: Countering the diabetes pandemic and consequent complications, such as nephropathy, will require better understanding of disease mechanisms and development of new diagnostic methods. Animal models can be versatile tools in studies of diabetic renal disease when model pathology is relevant to human diabetic nephropathy (DN). Diabetic models using endothelial nitric oxide synthase (eNOS) knock-out mice develop major renal lesions characteristic of human disease. However, it is unknown whether they can also reproduce changes in urinary metabolites found in human DN. We employed Type 1 and Type 2 diabetic mouse models of DN, i.e. STZ-eNOS −/− C57BLKS and eNOS −/− C57BLKS db/db, with the goal of determining changes in urinary metabolite profile using proton nuclear magnetic resonance (NMR). Six urinary metabolites with significantly lower levels in diabetic compared to control mice have been identified. Specifically, major changes were found in metabolites from tricarboxylic acid (TCA) cycle and aromatic amino acid catabolism including 3-indoxyl sulfate, cis-aconitate, 2-oxoisocaproate, N-phenyl-acetylglycine, 4-hydroxyphenyl acetate, and hippurate. Levels of 4-hydroxyphenyl acetic acid and hippuric acid showed the strongest reverse correlation to albumin-to-creatinine ratio (ACR), which is an indicator of renal damage. Importantly, similar changes in urinary hydroxyphenyl acetate and hippurate were previously reported in human renal disease. We demonstrated that STZ-eNOS −/− C57BLKS and eNOS −/− C57BLKS db/db mouse models can recapitulate changes in urinary metabolome found in human DN and therefore can be useful new tools in

An integrated strategy for in vivo metabolite profiling using high-resolution mass spectrometry based data processing techniques

International Nuclear Information System (INIS)

Guo, Jian; Zhang, Minli; Elmore, Charles S.; Vishwanathan, Karthick

2013-01-01

Graphical abstract: -- Highlights: •Profiling the metabolites of model compounds in rats using high resolution mass spectrometry based data processing techniques. •Demonstrating an integrated strategy in vivo metabolite profiling using data mining tools. •Unusual metabolites generated via thiazole-ring opening were characterized based on processed LC–MS.data. -- Abstract: An ongoing challenge of drug metabolite profiling is to detect and identify unknown or low-level metabolites in complex biological matrices. Here we present a generic strategy for metabolite detection using multiple accurate-mass-based data processing tools via the analysis of rat samples of two model drug candidates, AZD6280 and AZ12488024. First, the function of isotopic pattern recognition was proved to be highly effective in the detection of metabolites derived from [ 14 C]-AZD6280 that possesses a distinct isotopic pattern. The metabolites revealed using this approach were in excellent qualitative correlation to those observed in radiochromatograms. Second, the effectiveness of accurate mass based untargeted data mining tools such as background subtraction, mass defect filtering, or a data mining package (MZmine) used for metabolomic analysis in detection of metabolites of [ 14 C]-AZ12488024 in rat urine, feces, bile and plasma samples was examined and a total of 33 metabolites of AZ12488024 were detected. Among them, at least 16 metabolites were only detected by the aid of the data mining packages and not via radiochromatograms. New metabolic pathways such as S-oxidation and thiomethylation reactions occurring on the thiazole ring were proposed based on the processed data. The results of these experiments also demonstrated that accurate mass-based mass defect filtering (MDF) and data mining techniques used in metabolomics are complementary and can be valuable tools for delineating low-level metabolites in complex matrices. Furthermore, the application of distinct multiple data

Metabolite profiling of CHO cells: Molecular reflections of bioprocessing effectiveness

NARCIS (Netherlands)

Sellick, C.A.; Croxford, A.S.; Maqsood, A.R.; Stephens, G.M.; Westerhoff, H.V.; Goodacre, R.; Dickson, A.J.

2015-01-01

Whilst development of medium and feeds has provided major advances in recombinant protein production in CHO cells, the fundamental understanding is limited. We have applied metabolite profiling with established robust (GC-MS) analytics to define the molecular loci by which two yield-enhancing feeds

Qualitative profiling and quantification of neonicotinoid metabolites in human urine by liquid chromatography coupled with mass spectrometry.

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Kumiko Taira

Full Text Available Neonicotinoid pesticides have been widely applied for the production of fruits and vegetables, and occasionally detected in conventionally grown produce. Thus oral exposure to neonicotinoid pesticides may exist in the general population; however, neonicotinoid metabolites in human body fluids have not been investigated comprehensively. The purpose of this study is the qualitative profiling and quantitative analysis of neonicotinoid metabolites in the human spot urine by liquid chromatography coupled with mass spectrometry (LC/MS. Human urine samples were collected from three patients suspected of subacute exposure to neonicotinoid pesticides. A qualitative profiling of urinary metabolites was performed using liquid chromatography/time-of-flight mass spectrometry (LC/TOFMS with a database of nominal molecular weights of 57 known metabolites of three neonicotinoid pesticides (acetamiprid, Imidacloprid, and clothianidin, as well as the parent compounds. Then a quantitative analysis of selected urinary metabolites was performed using liquid chromatography/tandem mass spectrometry (LC/MS/MS with a standard pesticide and metabolite, which were detected by the qualitative profiling. The result of qualitative profiling showed that seven metabolites, i.e. an acetamiprid metabolite, N-desmethyl-acetamiprid; three Imidacloprid metabolites, 5-hydroxy-Imidacloprid, 4,5-dihydroxy-imidacloprid, 4,5-dehydro-Imidacloprid; a common metabolite of acetamiprid and Imidacloprid, N-(6-chloronicotinoyl-glycine; and two clothianidin metabolites, N-desmethyl-clothianidin, N-(2-(methylsulfanylthiazole-5-carboxyl-glycine, as well as acetamiprid, were detected in the urine of three cases. The result of the quantitative analysis showed N-desmethyl-acetamiprid was determined in the urine of one case, which had been collected on the first visit, at a concentration of 3.2 ng/mL. This is the first report on the qualitative and quantitative detection of N-desmethyl-acetamiprid in

Metabolite profiling of microfluidic cell culture conditions for droplet based screening

DEFF Research Database (Denmark)

Björk, Sara M.; Sjoström, Staffan L.; Svahn, Helene Andersson

2015-01-01

We investigate the impact of droplet culture conditions on cell metabolic state by determining key metabolite concentrations in S. cerevisiae cultures in different microfluidic droplet culture formats. Control of culture conditions is critical for single cell/clone screening in droplets......, such as directed evolution of yeast, as cell metabolic state directly affects production yields from cell factories. Here, we analyze glucose, pyruvate, ethanol, and glycerol, central metabolites in yeast glucose dissimilation to establish culture formats for screening of respiring as well as fermenting yeast...... limited cultures, whereas the metabolite profiles of cells cultured in the alternative wide tube droplet incubation format resemble those from aerobic culture. Furthermore, we demonstrate retained droplet stability and size in the new better oxygenated droplet incubation format....

Long-chain fatty acid combustion rate is associated with unique metabolite profiles in skeletal muscle mitochondria.

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Erin L Seifert

2010-03-01

Full Text Available Incomplete or limited long-chain fatty acid (LCFA combustion in skeletal muscle has been associated with insulin resistance. Signals that are responsive to shifts in LCFA beta-oxidation rate or degree of intramitochondrial catabolism are hypothesized to regulate second messenger systems downstream of the insulin receptor. Recent evidence supports a causal link between mitochondrial LCFA combustion in skeletal muscle and insulin resistance. We have used unbiased metabolite profiling of mouse muscle mitochondria with the aim of identifying candidate metabolites within or effluxed from mitochondria and that are shifted with LCFA combustion rate.Large-scale unbiased metabolomics analysis was performed using GC/TOF-MS on buffer and mitochondrial matrix fractions obtained prior to and after 20 min of palmitate catabolism (n = 7 mice/condition. Three palmitate concentrations (2, 9 and 19 microM; corresponding to low, intermediate and high oxidation rates and 9 microM palmitate plus tricarboxylic acid (TCA cycle and electron transport chain inhibitors were each tested and compared to zero palmitate control incubations. Paired comparisons of the 0 and 20 min samples were made by Student's t-test. False discovery rate were estimated and Type I error rates assigned. Major metabolite groups were organic acids, amines and amino acids, free fatty acids and sugar phosphates. Palmitate oxidation was associated with unique profiles of metabolites, a subset of which correlated to palmitate oxidation rate. In particular, palmitate oxidation rate was associated with distinct changes in the levels of TCA cycle intermediates within and effluxed from mitochondria.This proof-of-principle study establishes that large-scale metabolomics methods can be applied to organelle-level models to discover metabolite patterns reflective of LCFA combustion, which may lead to identification of molecules linking muscle fat metabolism and insulin signaling. Our results suggest that

Metabolite Profiling of Peppers of Various Colors Reveals Relationships Between Tocopherol, Carotenoid, and Phytosterol Content.

Science.gov (United States)

Kim, Tae Jin; Choi, Jaehyuk; Kim, Kil Won; Ahn, Soon Kil; Ha, Sun-Hwa; Choi, Yongsoo; Park, Nam Il; Kim, Jae Kwang

2017-12-01

Peppers are widely consumed in Korea; the varietal development of peppers with increased content of beneficial plant metabolites is, therefore, of considerable interest. This requires a comprehensive understanding of the metabolic profile of pepper plants and the factors affecting this profile. To this end, we determined the content of various metabolites, such as hydrophilic and lipophilic compounds, phenolic acids, carotenoids, and capsaicinoids in peppers of various colors (green, red, pale green, and violet peppers) and in a high-pungency (green) pepper. We also performed principal component analysis (PCA), Pearson's correlation analysis, and hierarchical clustering analysis (HCA) to determine the relationships among these metabolites in peppers. PCA results indicated no significant variances among the 3 sample replicates. The HCA showed correlations between the metabolites resulting from common or closely linked biosynthesis pathways. Our results showed that carotenoids correlated positively with tocopherols and negatively with phytosterols; our findings also indicated a close relationship between the methylerythritol 4-phosphate and mevalonic acid biosynthesis pathways, providing evidence in favor of an earlier hypothesis regarding crosstalk across the chloroplast membrane. We, thus, demonstrate that metabolic profiling combined with multivariate analysis is a useful tool for analyzing metabolic networks. A total of 71 metabolites were measured in 5 peppers of different colors. The metabolic profiling with multivariate analysis revealed that tocopherol content had a positive correlation with the carotenoid content and a negative correlation with the phytosterol content. The results of this study may help in breeding programs to produce new germplasm with enhanced nutritional quality. © 2017 Institute of Food Technologists®.

Secondary metabolite profiling of Curcuma species grown at different locations using GC/TOF and UPLC/Q-TOF MS.

Science.gov (United States)

Lee, Jueun; Jung, Youngae; Shin, Jeoung-Hwa; Kim, Ho Kyoung; Moon, Byeong Cheol; Ryu, Do Hyun; Hwang, Geum-Sook

2014-07-04

Curcuma, a genus of rhizomatous herbaceous species, has been used as a spice, traditional medicine, and natural dye. In this study, the metabolite profile of Curcuma extracts was determined using gas chromatography-time of flight mass spectrometry (GC/TOF MS) and ultrahigh-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC/Q-TOF MS) to characterize differences between Curcuma aromatica and Curcuma longa grown on the Jeju-do or Jin-do islands, South Korea. Previous studies have performed primary metabolite profiling of Curcuma species grown in different regions using NMR-based metabolomics. This study focused on profiling of secondary metabolites from the hexane extract of Curcuma species. Principal component analysis (PCA) and partial least-squares discriminant analysis (PLS-DA) plots showed significant differences between the C. aromatica and C. longa metabolite profiles, whereas geographical location had little effect. A t-test was performed to identify statistically significant metabolites, such as terpenoids. Additionally, targeted profiling using UPLC/Q-TOF MS showed that the concentration of curcuminoids differed depending on the plant origin. Based on these results, a combination of GC- and LC-MS allowed us to analyze curcuminoids and terpenoids, the typical bioactive compounds of Curcuma, which can be used to discriminate Curcuma samples according to species or geographical origin.

Secondary Metabolite Profiling of Curcuma Species Grown at Different Locations Using GC/TOF and UPLC/Q-TOF MS

Directory of Open Access Journals (Sweden)

Jueun Lee

2014-07-01

Full Text Available Curcuma, a genus of rhizomatous herbaceous species, has been used as a spice, traditional medicine, and natural dye. In this study, the metabolite profile of Curcuma extracts was determined using gas chromatography-time of flight mass spectrometry (GC/TOF MS and ultrahigh-performance liquid chromatography–quadrupole time-of-flight mass spectrometry (UPLC/Q-TOF MS to characterize differences between Curcuma aromatica and Curcuma longa grown on the Jeju-do or Jin-do islands, South Korea. Previous studies have performed primary metabolite profiling of Curcuma species grown in different regions using NMR-based metabolomics. This study focused on profiling of secondary metabolites from the hexane extract of Curcuma species. Principal component analysis (PCA and partial least-squares discriminant analysis (PLS-DA plots showed significant differences between the C. aromatica and C. longa metabolite profiles, whereas geographical location had little effect. A t-test was performed to identify statistically significant metabolites, such as terpenoids. Additionally, targeted profiling using UPLC/Q-TOF MS showed that the concentration of curcuminoids differed depending on the plant origin. Based on these results, a combination of GC- and LC-MS allowed us to analyze curcuminoids and terpenoids, the typical bioactive compounds of Curcuma, which can be used to discriminate Curcuma samples according to species or geographical origin.

Chemotaxonomic Metabolite Profiling of 62 Indigenous Plant Species and Its Correlation with Bioactivities

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Sarah Lee

2015-11-01

Full Text Available Chemotaxonomic metabolite profiling of 62 indigenous Korean plant species was performed by ultrahigh performance liquid chromatography (UHPLC-linear trap quadrupole-ion trap (LTQ-IT mass spectrometry/mass spectrometry (MS/MS combined with multivariate statistical analysis. In partial least squares discriminant analysis (PLS-DA, the 62 species clustered depending on their phylogenetic family, in particular, Aceraceae, Betulaceae, and Fagaceae were distinguished from Rosaceae, Fabaceae, and Asteraceae. Quinic acid, gallic acid, quercetin, quercetin derivatives, kaempferol, and kaempferol derivatives were identified as family-specific metabolites, and were found in relatively high concentrations in Aceraceae, Betulaceae, and Fagaceae. Fagaceae and Asteraceae were selected based on results of PLS-DA and bioactivities to determine the correlation between metabolic differences among plant families and bioactivities. Quinic acid, quercetin, kaempferol, quercetin derivatives, and kaempferol derivatives were found in higher concentrations in Fagaceae than in Asteraceae, and were positively correlated with antioxidant and tyrosinase inhibition activities. These results suggest that metabolite profiling was a useful tool for finding the different metabolic states of each plant family and understanding the correlation between metabolites and bioactivities in accordance with plant family.

Analysis of Phenolic and Cyclic Compounds in Plants Using Derivatization Techniques in Combination with GC-MS-Based Metabolite Profiling

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Jens Rohloff

2015-02-01

Full Text Available Metabolite profiling has been established as a modern technology platform for the description of complex chemical matrices and compound identification in biological samples. Gas chromatography coupled with mass spectrometry (GC-MS in particular is a fast and accurate method widely applied in diagnostics, functional genomics and for screening purposes. Following solvent extraction and derivatization, hundreds of metabolites from different chemical groups can be characterized in one analytical run. Besides sugars, acids, and polyols, diverse phenolic and other cyclic metabolites can be efficiently detected by metabolite profiling. The review describes own results from plant research to exemplify the applicability of GC-MS profiling and concurrent detection and identification of phenolics and other cyclic structures.

Profiling of Intracellular Metabolites: An Approach to Understanding the Characteristic Physiology of Mycobacterium leprae.

Science.gov (United States)

Miyamoto, Yuji; Mukai, Tetsu; Matsuoka, Masanori; Kai, Masanori; Maeda, Yumi; Makino, Masahiko

2016-08-01

Mycobacterium leprae is the causative agent of leprosy and also known to possess unique features such as inability to proliferate in vitro. Among the cellular components of M. leprae, various glycolipids present on the cell envelope are well characterized and some of them are identified to be pathogenic factors responsible for intracellular survival in host cells, while other intracellular metabolites, assumed to be associated with basic physiological feature, remain largely unknown. In the present study, to elucidate the comprehensive profile of intracellular metabolites, we performed the capillary electrophoresis-mass spectrometry (CE-MS) analysis on M. leprae and compared to that of M. bovis BCG. Interestingly, comparison of these two profiles showed that, in M. leprae, amino acids and their derivatives are significantly accumulated, but most of intermediates related to central carbon metabolism markedly decreased, implying that M. leprae possess unique metabolic features. The present study is the first report demonstrating the unique profiles of M. leprae metabolites and these insights might contribute to understanding undefined metabolism of M. leprae as well as pathogenic characteristics related to the manifestation of the disease.

Fully Automated Trimethylsilyl (TMS) Derivatisation Protocol for Metabolite Profiling by GC-MS.

Science.gov (United States)

Zarate, Erica; Boyle, Veronica; Rupprecht, Udo; Green, Saras; Villas-Boas, Silas G; Baker, Philip; Pinu, Farhana R

2016-12-29

Gas Chromatography-Mass Spectrometry (GC-MS) has long been used for metabolite profiling of a wide range of biological samples. Many derivatisation protocols are already available and among these, trimethylsilyl (TMS) derivatisation is one of the most widely used in metabolomics. However, most TMS methods rely on off-line derivatisation prior to GC-MS analysis. In the case of manual off-line TMS derivatisation, the derivative created is unstable, so reduction in recoveries occurs over time. Thus, derivatisation is carried out in small batches. Here, we present a fully automated TMS derivatisation protocol using robotic autosamplers and we also evaluate a commercial software, Maestro available from Gerstel GmbH. Because of automation, there was no waiting time of derivatised samples on the autosamplers, thus reducing degradation of unstable metabolites. Moreover, this method allowed us to overlap samples and improved throughputs. We compared data obtained from both manual and automated TMS methods performed on three different matrices, including standard mix, wine, and plasma samples. The automated TMS method showed better reproducibility and higher peak intensity for most of the identified metabolites than the manual derivatisation method. We also validated the automated method using 114 quality control plasma samples. Additionally, we showed that this online method was highly reproducible for most of the metabolites detected and identified (RSD TMS method has been applied to analyse a large number of complex plasma samples. Furthermore, we found that this method was highly applicable for routine metabolite profiling (both targeted and untargeted) in any metabolomics laboratory.

Effect of Solid Biological Waste Compost on the Metabolite Profile of Brassica rapa ssp. chinensis

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Susanne Neugart

2018-03-01

Full Text Available Large quantities of biological waste are generated at various steps within the food production chain and a great utilization potential for this solid biological waste exists apart from the current main usage for the feedstuff sector. It remains unclear how the usage of biological waste as compost modulates plant metabolites. We investigated the effect of biological waste of the processing of coffee, aronia, and hop added to soil on the plant metabolite profile by means of liquid chromatography in pak choi sprouts. Here we demonstrate that the solid biological waste composts induced specific changes in the metabolite profiles and the changes are depending on the type of the organic residues and its concentration in soil. The targeted analysis of selected plant metabolites, associated with health beneficial properties of the Brassicaceae family, revealed increased concentrations of carotenoids (up to 3.2-fold and decreased amounts of glucosinolates (up to 4.7-fold as well as phenolic compounds (up to 1.5-fold.

Gene-metabolite profile integration to understand the cause of spaceflight induced immunodeficiency.

Science.gov (United States)

Chakraborty, Nabarun; Cheema, Amrita; Gautam, Aarti; Donohue, Duncan; Hoke, Allison; Conley, Carolynn; Jett, Marti; Hammamieh, Rasha

2018-01-01

Spaceflight presents a spectrum of stresses very different from those associated with terrestrial conditions. Our previous study (BMC Genom. 15 : 659, 2014) integrated the expressions of mRNAs, microRNAs, and proteins and results indicated that microgravity induces an immunosuppressive state that can facilitate opportunistic pathogenic attack. However, the existing data are not sufficient for elucidating the molecular drivers of the given immunosuppressed state. To meet this knowledge gap, we focused on the metabolite profile of spaceflown human cells. Independent studies have attributed cellular energy deficiency as a major cause of compromised immunity of the host, and metabolites that are closely associated with energy production could be a robust signature of atypical energy fluctuation. Our protocol involved inoculation of human endothelial cells in cell culture modules in spaceflight and on the ground concurrently. Ten days later, the cells in space and on the ground were exposed to lipopolysaccharide (LPS), a ubiquitous membrane endotoxin of Gram-negative bacteria. Nucleic acids, proteins, and metabolites were collected 4 and 8 h post-LPS exposure. Untargeted profiling of metabolites was followed by targeted identification of amino acids and knowledge integration with gene expression profiles. Consistent with the past reports associating microgravity with increased energy expenditure, we identified several markers linked to energy deficiency, including various amino acids such as tryptophan, creatinine, dopamine, and glycine, and cofactors such as lactate and pyruvate. The present study revealed a molecular architecture linking energy metabolism and immunodeficiency in microgravity. The energy-deficient condition potentially cascaded into dysregulation of protein metabolism and impairment of host immunity. This project is limited by a small sample size. Although a strict statistical screening was carefully implemented, the present results further emphasize

Metabolite Profiling of Root Exudates of Common Bean under Phosphorus Deficiency

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Keitaro Tawaraya

2014-07-01

Full Text Available Root exudates improve the nutrient acquisition of plants and affect rhizosphere microbial communities. The plant nutrient status affects the composition of root exudates. The purpose of this study was to examine common bean (Phaseolus vulgaris L. root exudates under phosphorus (P deficiency using a metabolite profiling technique. Common bean plants were grown in a culture solution at P concentrations of 0 (P0, 1 (P1 and 8 (P8 mg P L−1 for 1, 10 and 20 days after transplanting (DAT. Root exudates were collected, and their metabolites were determined by capillary electrophoresis time-of-flight mass spectrometry (CE-TOF MS. The shoot P concentration and dry weight of common bean plants grown at P0 were lower than those grown at P8. One hundred and fifty-nine, 203 and 212 metabolites were identified in the root exudates, and 16% (26/159, 13% (26/203 and 9% (20/212 of metabolites showed a P0/P8 ratio higher than 2.0 at 1, 10 and 20 DAT, respectively. The relative peak areas of several metabolites, including organic acids and amino acids, in root exudates were higher at P0 than at P8. These results suggest that more than 10% of primary and secondary metabolites are induced to exude from roots of common bean by P deficiency.

Spatio-Temporal Metabolite Profiling of the Barley Germination Process by MALDI MS Imaging.

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Karin Gorzolka

Full Text Available MALDI mass spectrometry imaging was performed to localize metabolites during the first seven days of the barley germination. Up to 100 mass signals were detected of which 85 signals were identified as 48 different metabolites with highly tissue-specific localizations. Oligosaccharides were observed in the endosperm and in parts of the developed embryo. Lipids in the endosperm co-localized in dependency on their fatty acid compositions with changes in the distributions of diacyl phosphatidylcholines during germination. 26 potentially antifungal hordatines were detected in the embryo with tissue-specific localizations of their glycosylated, hydroxylated, and O-methylated derivates. In order to reveal spatio-temporal patterns in local metabolite compositions, multiple MSI data sets from a time series were analyzed in one batch. This requires a new preprocessing strategy to achieve comparability between data sets as well as a new strategy for unsupervised clustering. The resulting spatial segmentation for each time point sample is visualized in an interactive cluster map and enables simultaneous interactive exploration of all time points. Using this new analysis approach and visualization tool germination-dependent developments of metabolite patterns with single MS position accuracy were discovered. This is the first study that presents metabolite profiling of a cereals' germination process over time by MALDI MSI with the identification of a large number of peaks of agronomically and industrially important compounds such as oligosaccharides, lipids and antifungal agents. Their detailed localization as well as the MS cluster analyses for on-tissue metabolite profile mapping revealed important information for the understanding of the germination process, which is of high scientific interest.

Extending metabolome coverage for untargeted metabolite profiling of adherent cultured hepatic cells.

Science.gov (United States)

García-Cañaveras, Juan Carlos; López, Silvia; Castell, José Vicente; Donato, M Teresa; Lahoz, Agustín

2016-02-01

MS-based metabolite profiling of adherent mammalian cells comprises several challenging steps such as metabolism quenching, cell detachment, cell disruption, metabolome extraction, and metabolite measurement. In LC-MS, the final metabolome coverage is strongly determined by the separation technique and the MS conditions used. Human liver-derived cell line HepG2 was chosen as adherent mammalian cell model to evaluate the performance of several commonly used procedures in both sample processing and LC-MS analysis. In a first phase, metabolite extraction and sample analysis were optimized in a combined manner. To this end, the extraction abilities of five different solvents (or combinations) were assessed by comparing the number and the levels of the metabolites comprised in each extract. Three different chromatographic methods were selected for metabolites separation. A HILIC-based method which was set to specifically separate polar metabolites and two RP-based methods focused on lipidome and wide-ranging metabolite detection, respectively. With regard to metabolite measurement, a Q-ToF instrument operating in both ESI (+) and ESI (-) was used for unbiased extract analysis. Once metabolite extraction and analysis conditions were set up, the influence of cell harvesting on metabolome coverage was also evaluated. Therefore, different protocols for cell detachment (trypsinization or scraping) and metabolism quenching were compared. This study confirmed the inconvenience of trypsinization as a harvesting technique, and the importance of using complementary extraction solvents to extend metabolome coverage, minimizing interferences and maximizing detection, thanks to the use of dedicated analytical conditions through the combination of HILIC and RP separations. The proposed workflow allowed the detection of over 300 identified metabolites from highly polar compounds to a wide range of lipids.

Nontargeted metabolite profiles and sensory properties of strawberry cultivars grown both organically and conventionally.

Science.gov (United States)

Kårlund, Anna; Hanhineva, Kati; Lehtonen, Marko; Karjalainen, Reijo O; Sandell, Mari

2015-01-28

Strawberry (Fragaria × ananassa Duch.) contains many secondary metabolites potentially beneficial for human health, and several of these compounds contribute to strawberry sensory properties, as well. In this study, three strawberry cultivars grown both conventionally and organically were subjected to nontargeted metabolite profiling analysis with LC-qTOF-ESI-MS and to descriptive sensory evaluation by a trained panel. Combined metabolome and sensory data (PLS model) revealed that 79% variation in the metabolome explained 88% variation in the sensory profiles. Flavonoids and condensed and hydrolyzable tannins determined the orosensory properties, and fatty acids contributed to the odor attributes of strawberry. Overall, the results indicated that the chemical composition and sensory quality of strawberries grown in different cultivation systems vary mostly according to cultivar. Organic farming practices may enhance the accumulation of some plant metabolites in specific strawberry genotypes. Careful cultivar selection is a key factor for the improvement of nutritional quality and marketing value of organic strawberries.

Fully Automated Trimethylsilyl (TMS Derivatisation Protocol for Metabolite Profiling by GC-MS

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Erica Zarate

2016-12-01

Full Text Available Gas Chromatography-Mass Spectrometry (GC-MS has long been used for metabolite profiling of a wide range of biological samples. Many derivatisation protocols are already available and among these, trimethylsilyl (TMS derivatisation is one of the most widely used in metabolomics. However, most TMS methods rely on off-line derivatisation prior to GC-MS analysis. In the case of manual off-line TMS derivatisation, the derivative created is unstable, so reduction in recoveries occurs over time. Thus, derivatisation is carried out in small batches. Here, we present a fully automated TMS derivatisation protocol using robotic autosamplers and we also evaluate a commercial software, Maestro available from Gerstel GmbH. Because of automation, there was no waiting time of derivatised samples on the autosamplers, thus reducing degradation of unstable metabolites. Moreover, this method allowed us to overlap samples and improved throughputs. We compared data obtained from both manual and automated TMS methods performed on three different matrices, including standard mix, wine, and plasma samples. The automated TMS method showed better reproducibility and higher peak intensity for most of the identified metabolites than the manual derivatisation method. We also validated the automated method using 114 quality control plasma samples. Additionally, we showed that this online method was highly reproducible for most of the metabolites detected and identified (RSD < 20 and specifically achieved excellent results for sugars, sugar alcohols, and some organic acids. To the very best of our knowledge, this is the first time that the automated TMS method has been applied to analyse a large number of complex plasma samples. Furthermore, we found that this method was highly applicable for routine metabolite profiling (both targeted and untargeted in any metabolomics laboratory.

Profiling and Distribution of Metabolites of Procyanidin B2 in Mice by UPLC-DAD-ESI-IT-TOF-MSn Technique

OpenAIRE

Xiao, Ying; Hu, Zhongzhi; Yin, Zhiting; Zhou, Yiming; Liu, Taiyi; Zhou, Xiaoli; Chang, Dawei

2017-01-01

The metabolite profiles and distributions of procyanidin B2 were qualitatively described using UPLC-DAD-ESI-IT-TOF-MSn without help of reference standards, and a possible metabolic pathway was proposed in the present study. Summarily, 53 metabolites (24 new metabolites) were detected as metabolites of procyanidin B2, and 45 of them were tentatively identified. Twenty seven metabolites were assigned as similar metabolites of (−)-epicatechin by scission of the flavanol interflavanic bond C4–C8,...

Metabolite Profiling of Human Amniotic Fluid by Hyphenated Nuclear Magnetic Resonance Spectroscopy

OpenAIRE

Graça, Gonçalo; Duarte, Iola F.; Goodfellow, Brian J.; Carreira, Isabel M.; Couceiro, Ana Bela; Domingues, Maria do Rosário; Spraul, Manfred; Tseng, Li-Hong; Gil, Ana M.

2008-01-01

The metabolic profiling of human amniotic fluid (HAF) is of potential interest for the diagnosis of disorders in the mother or the fetus. In order to build a comprehensive metabolite database for HAF, hyphenated NMR has been used, for the first time, for systematic HAF profiling. Experiments were carried out using reverse-phase (RP) and ion-exchange liquid chromatography (LC), in order to detect less and more polar compounds, respectively. RP-LC conditions achieved good separation of amino ac...

Analysis of hypoxia and hypoxia-like states through metabolite profiling.

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Julie E Gleason

Full Text Available In diverse organisms, adaptation to low oxygen (hypoxia is mediated through complex gene expression changes that can, in part, be mimicked by exposure to metals such as cobalt. Although much is known about the transcriptional response to hypoxia and cobalt, little is known about the all-important cell metabolism effects that trigger these responses.Herein we use a low molecular weight metabolome profiling approach to identify classes of metabolites in yeast cells that are altered as a consequence of hypoxia or cobalt exposures. Key findings on metabolites were followed-up by measuring expression of relevant proteins and enzyme activities. We find that both hypoxia and cobalt result in a loss of essential sterols and unsaturated fatty acids, but the basis for these changes are disparate. While hypoxia can affect a variety of enzymatic steps requiring oxygen and heme, cobalt specifically interferes with diiron-oxo enzymatic steps for sterol synthesis and fatty acid desaturation. In addition to diiron-oxo enzymes, cobalt but not hypoxia results in loss of labile 4Fe-4S dehydratases in the mitochondria, but has no effect on homologous 4Fe-4S dehydratases in the cytosol. Most striking, hypoxia but not cobalt affected cellular pools of amino acids. Amino acids such as aromatics were elevated whereas leucine and methionine, essential to the strain used here, dramatically decreased due to hypoxia induced down-regulation of amino acid permeases.These studies underscore the notion that cobalt targets a specific class of iron proteins and provide the first evidence for hypoxia effects on amino acid regulation. This research illustrates the power of metabolite profiling for uncovering new adaptations to environmental stress.

Differential metabolite profiles during fruit development in high-yielding oil palm mesocarp.

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Huey Fang Teh

Full Text Available To better understand lipid biosynthesis in oil palm mesocarp, in particular the differences in gene regulation leading to and including de novo fatty acid biosynthesis, a multi-platform metabolomics technology was used to profile mesocarp metabolites during six critical stages of fruit development in comparatively high- and low-yielding oil palm populations. Significantly higher amino acid levels preceding lipid biosynthesis and nucleosides during lipid biosynthesis were observed in a higher yielding commercial palm population. Levels of metabolites involved in glycolysis revealed interesting divergence of flux towards glycerol-3-phosphate, while carbon utilization differences in the TCA cycle were proven by an increase in malic acid/citric acid ratio. Apart from insights into the regulation of enhanced lipid production in oil palm, these results provide potentially useful metabolite yield markers and genes of interest for use in breeding programmes.

Intracellular metabolite profiling of Saccharomyces cerevisiae evolved under furfural.

Science.gov (United States)

Jung, Young Hoon; Kim, Sooah; Yang, Jungwoo; Seo, Jin-Ho; Kim, Kyoung Heon

2017-03-01

Furfural, one of the most common inhibitors in pre-treatment hydrolysates, reduces the cell growth and ethanol production of yeast. Evolutionary engineering has been used as a selection scheme to obtain yeast strains that exhibit furfural tolerance. However, the response of Saccharomyces cerevisiae to furfural at the metabolite level during evolution remains unknown. In this study, evolutionary engineering and metabolomic analyses were applied to determine the effects of furfural on yeasts and their metabolic response to continuous exposure to furfural. After 50 serial transfers of cultures in the presence of furfural, the evolved strains acquired the ability to stably manage its physiological status under the furfural stress. A total of 98 metabolites were identified, and their abundance profiles implied that yeast metabolism was globally regulated. Under the furfural stress, stress-protective molecules and cofactor-related mechanisms were mainly induced in the parental strain. However, during evolution under the furfural stress, S. cerevisiae underwent global metabolic allocations to quickly overcome the stress, particularly by maintaining higher levels of metabolites related to energy generation, cofactor regeneration and recovery from cellular damage. Mapping the mechanisms of furfural tolerance conferred by evolutionary engineering in the present study will be led to rational design of metabolically engineered yeasts. © 2016 The Authors. Microbial Biotechnology published by John Wiley & Sons Ltd and Society for Applied Microbiology.

Metabolite Profiling of Low-P Tolerant and Low-P Sensitive Maize Genotypes under Phosphorus Starvation and Restoration Conditions.

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Arshid Hussain Ganie

Full Text Available Maize (Zea mays L. is one of the most widely cultivated crop plants. Unavoidable economic and environmental problems associated with the excessive use of phosphatic fertilizers demands its better management. The solution lies in improving the phosphorus (P use efficiency to sustain productivity even at low P levels. Untargeted metabolomic profiling of contrasting genotypes provides a snap shot of whole metabolome which differs under specific conditions. This information provides an understanding of the mechanisms underlying tolerance to P stress and the approach for increasing P-use-efficiency.A comparative metabolite-profiling approach based on gas chromatography-mass spectrometry (GC/MS was applied to investigate the effect of P starvation and its restoration in low-P sensitive (HM-4 and low-P tolerant (PEHM-2 maize genotypes. A comparison of the metabolite profiles of contrasting genotypes in response to P-deficiency revealed distinct differences among low-P sensitive and tolerant genotypes. Another set of these genotypes were grown under P-restoration condition and sampled at different time intervals (3, 5 and 10 days to investigate if the changes in metabolite profile under P-deficiency was restored. Significant variations in the metabolite pools of these genotypes were observed under P-deficiency which were genotype specific. Out of 180 distinct analytes, 91 were identified. Phosphorus-starvation resulted in accumulation of di- and trisaccharides and metabolites of ammonium metabolism, specifically in leaves, but decreased the levels of phosphate-containing metabolites and organic acids. A sharp increase in the concentrations of glutamine, asparagine, serine and glycine was observed in both shoots and roots under low-P condition.The new insights generated on the maize metabolome in response to P-starvation and restoration would be useful towards improvement of the P-use efficiency in maize.

Ultra-rapid auxin metabolite profiling for high-throughput mutant screening in Arabidopsis

Czech Academy of Sciences Publication Activity Database

Pěnčík, Aleš; Casanova-Sáez, R.; Pilařová, V.; Žukauskaitė, Asta; Pinto, R.; Micol, J.L.; Ljung, K.; Novák, Ondřej

2018-01-01

Roč. 69, č. 10 (2018), s. 2569-2579 ISSN 0022-0957 R&D Projects: GA ČR(CZ) GJ17-21581Y Institutional support: RVO:61389030 Keywords : Arabidopsis thaliana * auxin * metabolite profiling * multivariate data analysis * mutant * screening Subject RIV: ED - Physiology OBOR OECD: Plant sciences, botany Impact factor: 5.830, year: 2016

Arsenate impact on the metabolite profile, production and arsenic loading of xylem sap in cucumbers (Cucumis sativus L.

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Kalle eUroic

2012-04-01

Full Text Available Arsenic uptake and translocation studies on xylem sap focus generally on the concentration and speciation of arsenic in the xylem. Arsenic impact on the xylem sap metabolite profile and its production during short term exposure has not been reported in detail. To investigate this, cucumbers were grown hydroponically and arsenate (AsV and DMA were used for plant treatment for 24 h. Total arsenic and arsenic speciation in xylem sap was analysed including a metabolite profiling under arsenate stress. Produced xylem sap was quantified and absolute arsenic transported was determined. AsV exposure has a significant impact on the metabolite profile of xylem sap. Four m/z values corresponding to four compounds were up regulated, one compound down regulated by arsenate exposure. The compound down regulated was identified to be isoleucine. Furthermore, arsenate has a significant influence on sap production, leading to a reduction of up to 96 % sap production when plants are exposed to 1000 μg kg-1 arsenate. No difference to control plants was observed when plants were exposed to 1000 μg kg-1 DMA. Absolute arsenic amount in xylem sap was the lowest at high arsenate exposure. These results show that AsV has a significant impact on the production and metabolite profile of xylem sap. The physiological importance of isoleucine needs further attention.

Arsenate Impact on the Metabolite Profile, Production, and Arsenic Loading of Xylem Sap in Cucumbers (Cucumis sativus L.)

Science.gov (United States)

Uroic, M. Kalle; Salaün, Pascal; Raab, Andrea; Feldmann, Jörg

2012-01-01

Arsenic uptake and translocation studies on xylem sap focus generally on the concentration and speciation of arsenic in the xylem. Arsenic impact on the xylem sap metabolite profile and its production during short term exposure has not been reported in detail. To investigate this, cucumbers were grown hydroponically and arsenate (AsV) and DMA were used for plant treatment for 24 h. Total arsenic and arsenic speciation in xylem sap was analyzed including a metabolite profiling under AsV stress. Produced xylem sap was quantified and absolute arsenic transported was determined. AsV exposure had a significant impact on the metabolite profile of xylem sap. Four m/z values corresponding to four compounds were up-regulated, one compound down-regulated by AsV exposure. The compound down-regulated was identified to be isoleucine. Furthermore, AsV exposure had a significant influence on sap production, leading to a reduction of up to 96% sap production when plants were exposed to 1000 μg kg−1 AsV. No difference to control plants was observed when plants were exposed to 1000 μg kg−1 DMA. Absolute arsenic amount in xylem sap was the lowest at high AsV exposure. These results show that AsV has a significant impact on the production and metabolite profile of xylem sap. The physiological importance of isoleucine needs further attention. PMID:22536187

Rice Bran Fermented with Saccharomyces boulardii Generates Novel Metabolite Profiles with Bioactivity

Science.gov (United States)

2011-01-01

Emerging evidence supporting chronic disease fighting properties of rice bran has advanced the development of stabilized rice bran for human use as a functional food and dietary supplement. A global and targeted metabolomic investigation of stabilized rice bran fermented with Saccharomyces boulardii was performed in three rice varieties. Metabolites from S. boulardii-fermented rice bran were detected by gas chromatography−mass spectrometry (GC−MS) and assessed for bioactivity compared to nonfermented rice bran in normal and malignant lymphocytes. Global metabolite profiling revealed significant differences in the metabolome that led to discovery of candidate compounds modulated by S. boulardii fermentation. Fermented rice bran extracts from three rice varieties reduced growth of human B lymphomas compared to each variety’s nonfermented control and revealed that fermentation differentially altered bioactive compounds. These data support that integration of global and targeted metabolite analysis can be utilized for assessing health properties of rice bran phytochemicals that are enhanced by yeast fermentation and that differ across rice varieties. PMID:21306106

Correlation between species-specific metabolite profiles and bioactivities of blueberries (Vaccinium spp.).

Science.gov (United States)

Lee, Sarah; Jung, Eun Sung; Do, Seon-Gil; Jung, Ga-Young; Song, Gwanpil; Song, Jung-Min; Lee, Choong Hwan

2014-03-05

Metabolite profiling of three blueberry species (Vaccinium bracteatum Thunb., V. oldhamii Miquel., and V. corymbosum L.) was performed using gas chromatography-time-of-flight-mass spectrometry (GC-TOF-MS) and ultraperformance liquid chromatography-quadrupole-time-of-flight-mass spectrometry (UPLC-Q-TOF-MS) combined multivariate analysis. Partial least-squares discriminant analysis clearly showed metabolic differences among species. GC-TOF-MS analysis revealed significant differences in amino acids, organic acids, fatty acids, sugars, and phenolic acids among the three blueberry species. UPLC-Q-TOF-MS analysis indicated that anthocyanins were the major metabolites distinguishing V. bracteatum from V. oldhamii. The contents of anthocyanins such as glycosides of cyanidin were high in V. bracteatum, while glycosides of delphinidin, petunidin, and malvidin were high in V. oldhamii. Antioxidant activities assessed using ABTS and DPPH assays showed the greatest activity in V. oldhamii and revealed the highest correlation with total phenolic, total flavonoid, and total anthocyanin contents and their metabolites.

Multicomponent Analysis of the Differential Induction of Secondary Metabolite Profiles in Fungal Endophytes

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Víctor González-Menéndez

2016-02-01

Full Text Available Small molecule histone deacetylase (HDAC and DNA methyltransferase (DNMT inhibitors are commonly used to perturb the production of fungal metabolites leading to the induction of the expression of silent biosynthetic pathways. Several reports have described the variable effects observed in natural product profiles in fungi treated with HDAC and DNMT inhibitors, such as enhanced chemical diversity and/or the induction of new molecules previously unknown to be produced by the strain. Fungal endophytes are known to produce a wide variety of secondary metabolites (SMs involved in their adaptation and survival within higher plants. The plant-microbe interaction may influence the expression of some biosynthetic pathways, otherwise cryptic in these fungi when grown in vitro. The aim of this study was to setup a systematic approach to evaluate and identify the possible effects of HDAC and DNMT inhibitors on the metabolic profiles of wild type fungal endophytes, including the chemical identification and characterization of the most significant SMs induced by these epigenetic modifiers.

Profiling and Distribution of Metabolites of Procyanidin B2 in Mice by UPLC-DAD-ESI-IT-TOF-MSn Technique

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Ying Xiao

2017-05-01

Full Text Available The metabolite profiles and distributions of procyanidin B2 were qualitatively described using UPLC-DAD-ESI-IT-TOF-MSn without help of reference standards, and a possible metabolic pathway was proposed in the present study. Summarily, 53 metabolites (24 new metabolites were detected as metabolites of procyanidin B2, and 45 of them were tentatively identified. Twenty seven metabolites were assigned as similar metabolites of (−-epicatechin by scission of the flavanol interflavanic bond C4–C8, including 16 aromatic metabolites, 5 conjugated metabolites, 3 ring-cleavage metabolites, and 2 phenylvalerolactone metabolites. Additionally, 14 metabolites were conjugates of free procyanidin B2, comprising 9 methylation metabolites, 8 sulfation metabolites, 5 hydration metabolites, 2 hydroxylation metabolites, 1 hydrogenation metabolites, and 1 glucuronidation metabolites. The results of metabolite distributions in organs indicated that the conjugated reaction of free procyanidin B2 mainly occurred in liver and diversified metabolites forms were observed in small intestine. The metabolic components of procyanidin B2 identified in mice provided useful information for further study of the bioactivity and mechanism of its action.

Simultaneous fecal microbial and metabolite profiling enables accurate classification of pediatric irritable bowel syndrome.

Science.gov (United States)

Shankar, Vijay; Reo, Nicholas V; Paliy, Oleg

2015-12-09

We previously showed that stool samples of pre-adolescent and adolescent US children diagnosed with diarrhea-predominant IBS (IBS-D) had different compositions of microbiota and metabolites compared to healthy age-matched controls. Here we explored whether observed fecal microbiota and metabolite differences between these two adolescent populations can be used to discriminate between IBS and health. We constructed individual microbiota- and metabolite-based sample classification models based on the partial least squares multivariate analysis and then applied a Bayesian approach to integrate individual models into a single classifier. The resulting combined classification achieved 84 % accuracy of correct sample group assignment and 86 % prediction for IBS-D in cross-validation tests. The performance of the cumulative classification model was further validated by the de novo analysis of stool samples from a small independent IBS-D cohort. High-throughput microbial and metabolite profiling of subject stool samples can be used to facilitate IBS diagnosis.

Alteration of the fecal microbiota and serum metabolite profiles in dogs with idiopathic inflammatory bowel disease

Science.gov (United States)

Minamoto, Yasushi; Otoni, Cristiane C; Steelman, Samantha M; Büyükleblebici, Olga; Steiner, Jörg M; Jergens, Albert E; Suchodolski, Jan S

2015-01-01

Idiopathic inflammatory bowel disease (IBD) is a common cause of chronic gastrointestinal (GI) disease in dogs. The combination of an underlying host genetic susceptibility, an intestinal dysbiosis, and dietary/environmental factors are suspected as main contributing factors in the pathogenesis of canine IBD. However, actual mechanisms of the host-microbe interactions remain elusive. The aim of this study was to compare the fecal microbiota and serum metabolite profiles between healthy dogs (n = 10) and dogs with IBD before and after 3 weeks of medical therapy (n = 12). Fecal microbiota and metabolite profiles were characterized by 454-pyrosequencing of 16 S rRNA genes and by an untargeted metabolomics approach, respectively. Significantly lower bacterial diversity and distinct microbial communities were observed in dogs with IBD compared to the healthy control dogs. While Gammaproteobacteria were overrepresented, Erysipelotrichia, Clostridia, and Bacteroidia were underrepresented in dogs with IBD. The functional gene content was predicted from the 16 S rRNA gene data using PICRUSt, and revealed overrepresented bacterial secretion system and transcription factors, and underrepresented amino acid metabolism in dogs with IBD. The serum metabolites 3-hydroxybutyrate, hexuronic acid, ribose, and gluconic acid lactone were significantly more abundant in dogs with IBD. Although a clinical improvement was observed after medical therapy in all dogs with IBD, this was not accompanied by significant changes in the fecal microbiota or in serum metabolite profiles. These results suggest the presence of oxidative stress and a functional alteration of the GI microbiota in dogs with IBD, which persisted even in the face of a clinical response to medical therapy. PMID:25531678

Alteration of the fecal microbiota and serum metabolite profiles in dogs with idiopathic inflammatory bowel disease.

Science.gov (United States)

Minamoto, Yasushi; Otoni, Cristiane C; Steelman, Samantha M; Büyükleblebici, Olga; Steiner, Jörg M; Jergens, Albert E; Suchodolski, Jan S

2015-01-01

Idiopathic inflammatory bowel disease (IBD) is a common cause of chronic gastrointestinal (GI) disease in dogs. The combination of an underlying host genetic susceptibility, an intestinal dysbiosis, and dietary/environmental factors are suspected as main contributing factors in the pathogenesis of canine IBD. However, actual mechanisms of the host-microbe interactions remain elusive. The aim of this study was to compare the fecal microbiota and serum metabolite profiles between healthy dogs (n = 10) and dogs with IBD before and after 3 weeks of medical therapy (n = 12). Fecal microbiota and metabolite profiles were characterized by 454-pyrosequencing of 16 S rRNA genes and by an untargeted metabolomics approach, respectively. Significantly lower bacterial diversity and distinct microbial communities were observed in dogs with IBD compared to the healthy control dogs. While Gammaproteobacteria were overrepresented, Erysipelotrichia, Clostridia, and Bacteroidia were underrepresented in dogs with IBD. The functional gene content was predicted from the 16 S rRNA gene data using PICRUSt, and revealed overrepresented bacterial secretion system and transcription factors, and underrepresented amino acid metabolism in dogs with IBD. The serum metabolites 3-hydroxybutyrate, hexuronic acid, ribose, and gluconic acid lactone were significantly more abundant in dogs with IBD. Although a clinical improvement was observed after medical therapy in all dogs with IBD, this was not accompanied by significant changes in the fecal microbiota or in serum metabolite profiles. These results suggest the presence of oxidative stress and a functional alteration of the GI microbiota in dogs with IBD, which persisted even in the face of a clinical response to medical therapy.

Taxonomic Characterization and Secondary Metabolite Profiling of Aspergillus Section Aspergillus Contaminating Feeds and Feedstuffs

Science.gov (United States)

Greco, Mariana; Kemppainen, Minna; Pose, Graciela; Pardo, Alejandro

2015-01-01

Xerophilic fungal species of the genus Aspergillus are economically highly relevant due to their ability to grow on low water activity substrates causing spoilage of stored goods and animal feeds. These fungi can synthesize a variety of secondary metabolites, many of which show animal toxicity, creating a health risk for food production animals and to humans as final consumers, respectively. Animal feeds used for rabbit, chinchilla and rainbow trout production in Argentina were analysed for the presence of xerophilic Aspergillus section Aspergillus species. High isolation frequencies (>60%) were detected in all the studied rabbit and chinchilla feeds, while the rainbow trout feeds showed lower fungal charge (25%). These section Aspergillus contaminations comprised predominantly five taxa. Twenty isolates were subjected to taxonomic characterization using both ascospore SEM micromorphology and two independent DNA loci sequencing. The secondary metabolite profiles of the isolates were determined qualitatively by HPLC-MS. All the isolates produced neoechinulin A, 17 isolates were positive for cladosporin and echinulin, and 18 were positive for neoechinulin B. Physcion and preechinulin were detected in a minor proportion of the isolates. This is the first report describing the detailed species composition and the secondary metabolite profiles of Aspergillus section Aspergillus contaminating animal feeds. PMID:26364643

Taxonomic Characterization and Secondary Metabolite Profiling of Aspergillus Section Aspergillus Contaminating Feeds and Feedstuffs

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Mariana Greco

2015-09-01

Full Text Available Xerophilic fungal species of the genus Aspergillus are economically highly relevant due to their ability to grow on low water activity substrates causing spoilage of stored goods and animal feeds. These fungi can synthesize a variety of secondary metabolites, many of which show animal toxicity, creating a health risk for food production animals and to humans as final consumers, respectively. Animal feeds used for rabbit, chinchilla and rainbow trout production in Argentina were analysed for the presence of xerophilic Aspergillus section Aspergillus species. High isolation frequencies (>60% were detected in all the studied rabbit and chinchilla feeds, while the rainbow trout feeds showed lower fungal charge (25%. These section Aspergillus contaminations comprised predominantly five taxa. Twenty isolates were subjected to taxonomic characterization using both ascospore SEM micromorphology and two independent DNA loci sequencing. The secondary metabolite profiles of the isolates were determined qualitatively by HPLC-MS. All the isolates produced neoechinulin A, 17 isolates were positive for cladosporin and echinulin, and 18 were positive for neoechinulin B. Physcion and preechinulin were detected in a minor proportion of the isolates. This is the first report describing the detailed species composition and the secondary metabolite profiles of Aspergillus section Aspergillus contaminating animal feeds.

Taxonomic Characterization and Secondary Metabolite Profiling of Aspergillus Section Aspergillus Contaminating Feeds and Feedstuffs.

Science.gov (United States)

Greco, Mariana; Kemppainen, Minna; Pose, Graciela; Pardo, Alejandro

2015-09-02

Xerophilic fungal species of the genus Aspergillus are economically highly relevant due to their ability to grow on low water activity substrates causing spoilage of stored goods and animal feeds. These fungi can synthesize a variety of secondary metabolites, many of which show animal toxicity, creating a health risk for food production animals and to humans as final consumers, respectively. Animal feeds used for rabbit, chinchilla and rainbow trout production in Argentina were analysed for the presence of xerophilic Aspergillus section Aspergillus species. High isolation frequencies (>60%) were detected in all the studied rabbit and chinchilla feeds, while the rainbow trout feeds showed lower fungal charge (25%). These section Aspergillus contaminations comprised predominantly five taxa. Twenty isolates were subjected to taxonomic characterization using both ascospore SEM micromorphology and two independent DNA loci sequencing. The secondary metabolite profiles of the isolates were determined qualitatively by HPLC-MS. All the isolates produced neoechinulin A, 17 isolates were positive for cladosporin and echinulin, and 18 were positive for neoechinulin B. Physcion and preechinulin were detected in a minor proportion of the isolates. This is the first report describing the detailed species composition and the secondary metabolite profiles of Aspergillus section Aspergillus contaminating animal feeds.

Metabolite profiling of Arabidopsis thaliana (L.) plants transformed with an antisense chalcone synthase gene

DEFF Research Database (Denmark)

Le Gall, G.; Metzdorff, Stine Broeng; Pedersen, Jan W.

2005-01-01

A metabolite profiling study has been carried out on Arabidopsis thaliana (L.) Heynh. ecotype Wassilewskija and a series of transgenic lines of the ecotype transformed with a CHS (chalcone synthase) antisense construct. Compound identifications by LC/MS and H-1 NMR are discussed. The glucosinolate...

Metabolite Profiling and Classification of DNA-Authenticated Licorice Botanicals

Science.gov (United States)

Simmler, Charlotte; Anderson, Jeffrey R.; Gauthier, Laura; Lankin, David C.; McAlpine, James B.; Chen, Shao-Nong; Pauli, Guido F.

2015-01-01

Raw licorice roots represent heterogeneous materials obtained from mainly three Glycyrrhiza species. G. glabra, G. uralensis, and G. inflata exhibit marked metabolite differences in terms of flavanones (Fs), chalcones (Cs), and other phenolic constituents. The principal objective of this work was to develop complementary chemometric models for the metabolite profiling, classification, and quality control of authenticated licorice. A total of 51 commercial and macroscopically verified samples were DNA authenticated. Principal component analysis and canonical discriminant analysis were performed on 1H NMR spectra and area under the curve values obtained from UHPLC-UV chromatograms, respectively. The developed chemometric models enable the identification and classification of Glycyrrhiza species according to their composition in major Fs, Cs, and species specific phenolic compounds. Further key outcomes demonstrated that DNA authentication combined with chemometric analyses enabled the characterization of mixtures, hybrids, and species outliers. This study provides a new foundation for the botanical and chemical authentication, classification, and metabolomic characterization of crude licorice botanicals and derived materials. Collectively, the proposed methods offer a comprehensive approach for the quality control of licorice as one of the most widely used botanical dietary supplements. PMID:26244884

Metabolite profiling and quantification of phytochemicals in potato extracts using ultra-high-performance liquid chromatography-mass spectrometry.

Science.gov (United States)

Chong, Esther Swee Lan; McGhie, Tony K; Heyes, Julian A; Stowell, Kathryn M

2013-12-01

Potatoes contain a diverse range of phytochemicals which have been suggested to have health benefits. Metabolite profiling and quantification were conducted on plant extracts made from a white potato cultivar and 'Urenika', a purple potato cultivar traditionally consumed by New Zealand Maori. There is limited published information regarding the metabolite profile of Solanum tuberosum cultivar 'Urenika'. Using ultra-high- performance liquid chromatography-mass spectrometry (UHPLC-MS), a total of 31 compounds were identified and quantified in the potato extracts. The majority of the compounds were identified for the first time in 'Urenika'. These compounds include several types of anthocyanins, hydroxycinnamic acid (HCA) derivatives, and hydroxycinnamic amides (HCAA). Six classes of compounds, namely organic acids, amino acids, HCA, HCAA, flavonols and glycoalkaloids, were present in both extracts but quantities varied between the two extracts. The unknown plant metabolites in both potato extracts were assigned with molecular formulae and identified with high confidence. Quantification of the metabolites was achieved using a number of appropriate standards. High-resolution mass spectrometry data critical for accurate identification of unknown phytochemicals were achieved and could be added to potato or plant metabolomic database. © 2013 Society of Chemical Industry.

Metabolite profiling identifies candidate markers reflecting the clinical adaptations associated with Roux-en-Y gastric bypass surgery.

Directory of Open Access Journals (Sweden)

David M Mutch

Full Text Available BACKGROUND: Roux-en-Y gastric bypass (RYGB surgery is associated with weight loss, improved insulin sensitivity and glucose homeostasis, and a reduction in co-morbidities such as diabetes and coronary heart disease. To generate further insight into the numerous metabolic adaptations associated with RYGB surgery, we profiled serum metabolites before and after gastric bypass surgery and integrated metabolite changes with clinical data. METHODOLOGY AND PRINCIPAL FINDINGS: Serum metabolites were detected by gas and liquid chromatography-coupled mass spectrometry before, and 3 and 6 months after RYGB in morbidly obese female subjects (n = 14; BMI = 46.2+/-1.7. Subjects showed decreases in weight-related parameters and improvements in insulin sensitivity post surgery. The abundance of 48% (83 of 172 of the measured metabolites changed significantly within the first 3 months post RYGB (p<0.05, including sphingosines, unsaturated fatty acids, and branched chain amino acids. Dividing subjects into obese (n = 9 and obese/diabetic (n = 5 groups identified 8 metabolites that differed consistently at all time points and whose serum levels changed following RYGB: asparagine, lysophosphatidylcholine (C18:2, nervonic (C24:1 acid, p-Cresol sulfate, lactate, lycopene, glucose, and mannose. Changes in the aforementioned metabolites were integrated with clinical data for body mass index (BMI and estimates for insulin resistance (HOMA-IR. Of these, nervonic acid was significantly and negatively correlated with HOMA-IR (p = 0.001, R = -0.55. CONCLUSIONS: Global metabolite profiling in morbidly obese subjects after RYGB has provided new information regarding the considerable metabolic alterations associated with this surgical procedure. Integrating clinical measurements with metabolomics data is capable of identifying markers that reflect the metabolic adaptations following RYGB.

Comparative metabolite profiling of Solanum tuberosum against six wild Solanum species with Colorado potato beetle resistance.

Science.gov (United States)

Tai, Helen H; Worrall, Kraig; Pelletier, Yvan; De Koeyer, David; Calhoun, Larry A

2014-09-10

The Colorado potato beetle Leptinotarsa decemlineata (Say) (CPB) is a coleopteran herbivore that feeds on the foliage on Solanum species, in particular, potato. Six resistant wild Solanum species were identified, and two of these species had low levels of glycoalkaloids. Comparative analysis of the untargeted metabolite profiles of the foliage using UPLC-qTOF-MS was done to find metabolites shared between the wild species but not with Solanum tuberosum (L.) to identify resistance-related metabolites. It was found that only S. tuberosum produced the triose glycoalkaloids solanine and chaconine. Instead, the six wild species produced glycoalkaloids that shared in common tetrose sugar side chains. Additionally, there were non-glycoalkaloid metabolites associated with resistance including hydroxycoumarin and a phenylpropanoid, which were produced in all wild species but not in S. tuberosum.

Promising Metabolite Profiles in the Plasma and CSF of Early Clinical Parkinson's Disease

Directory of Open Access Journals (Sweden)

Daniel Stoessel

2018-03-01

Full Text Available Parkinson's disease (PD shows high heterogeneity with regard to the underlying molecular pathogenesis involving multiple pathways and mechanisms. Diagnosis is still challenging and rests entirely on clinical features. Thus, there is an urgent need for robust diagnostic biofluid markers. Untargeted metabolomics allows establishing low-molecular compound biomarkers in a wide range of complex diseases by the measurement of various molecular classes in biofluids such as blood plasma, serum, and cerebrospinal fluid (CSF. Here, we applied untargeted high-resolution mass spectrometry to determine plasma and CSF metabolite profiles. We semiquantitatively determined small-molecule levels (≤1.5 kDa in the plasma and CSF from early PD patients (disease duration 0–4 years; n = 80 and 40, respectively, and sex- and age-matched controls (n = 76 and 38, respectively. We performed statistical analyses utilizing partial least square and random forest analysis with a 70/30 training and testing split approach, leading to the identification of 20 promising plasma and 14 CSF metabolites. These metabolites differentiated the test set with an AUC of 0.8 (plasma and 0.9 (CSF. Characteristics of the metabolites indicate perturbations in the glycerophospholipid, sphingolipid, and amino acid metabolism in PD, which underscores the high power of metabolomic approaches. Further studies will enable to develop a potential metabolite-based biomarker panel specific for PD.

Water and salinity stress in grapevines: early and late changes in transcript and metabolite profiles.

Science.gov (United States)

Cramer, Grant R; Ergül, Ali; Grimplet, Jerome; Tillett, Richard L; Tattersall, Elizabeth A R; Bohlman, Marlene C; Vincent, Delphine; Sonderegger, Justin; Evans, Jason; Osborne, Craig; Quilici, David; Schlauch, Karen A; Schooley, David A; Cushman, John C

2007-04-01

Grapes are grown in semiarid environments, where drought and salinity are common problems. Microarray transcript profiling, quantitative reverse transcription-PCR, and metabolite profiling were used to define genes and metabolic pathways in Vitis vinifera cv. Cabernet Sauvignon with shared and divergent responses to a gradually applied and long-term (16 days) water-deficit stress and equivalent salinity stress. In this first-of-a-kind study, distinct differences between water deficit and salinity were revealed. Water deficit caused more rapid and greater inhibition of shoot growth than did salinity at equivalent stem water potentials. One of the earliest responses to water deficit was an increase in the transcript abundance of RuBisCo activase (day 4), but this increase occurred much later in salt-stressed plants (day 12). As water deficit progressed, a greater number of affected transcripts were involved in metabolism, transport, and the biogenesis of cellular components than did salinity. Salinity affected a higher percentage of transcripts involved in transcription, protein synthesis, and protein fate than did water deficit. Metabolite profiling revealed that there were higher concentrations of glucose, malate, and proline in water-deficit-treated plants as compared to salinized plants. The metabolite differences were linked to differences in transcript abundance of many genes involved in energy metabolism and nitrogen assimilation, particularly photosynthesis, gluconeogenesis, and photorespiration. Water-deficit-treated plants appear to have a higher demand than salinized plants to adjust osmotically, detoxify free radicals (reactive oxygen species), and cope with photoinhibition.

Profiling of secondary metabolite gene clusters regulated by LaeA in Aspergillus niger FGSC A1279 based on genome sequencing and transcriptome analysis.

Science.gov (United States)

Wang, Bin; Lv, Yangyong; Li, Xuejie; Lin, Yiying; Deng, Hai; Pan, Li

The global regulator LaeA controls the production of many fungal secondary metabolites, possibly via chromatin remodeling. Here we aimed to survey the secondary metabolite profile regulated by LaeA in Aspergillus niger FGSC A1279 by genome sequencing and comparative transcriptomics between the laeA deletion (ΔlaeA) and overexpressing (OE-laeA) mutants. Genome sequencing revealed four putative polyketide synthase genes specific to FGSC A1279, suggesting that the corresponding polyketide compounds might be unique to FGSC A1279. RNA-seq data revealed 281 putative secondary metabolite genes upregulated in the OE-laeA mutants, including 22 secondary metabolite backbone genes. LC-MS chemical profiling illustrated that many secondary metabolites were produced in OE-laeA mutants compared to wild type and ΔlaeA mutants, providing potential resources for drug discovery. KEGG analysis annotated 16 secondary metabolite clusters putatively linked to metabolic pathways. Furthermore, 34 of 61 Zn 2 Cys 6 transcription factors located in secondary metabolite clusters were differentially expressed between ΔlaeA and OE-laeA mutants. Three secondary metabolite clusters (cluster 18, 30 and 33) containing Zn 2 Cys 6 transcription factors that were upregulated in OE-laeA mutants were putatively linked to KEGG pathways, suggesting that Zn 2 Cys 6 transcription factors might play an important role in synthesizing secondary metabolites regulated by LaeA. Taken together, LaeA dramatically influences the secondary metabolite profile in FGSC A1279. Copyright © 2017 Institut Pasteur. Published by Elsevier Masson SAS. All rights reserved.

Urinary Metabolite Profiles in Premature Infants Show Early Postnatal Metabolic Adaptation and Maturation

Directory of Open Access Journals (Sweden)

Sissel J. Moltu

2014-05-01

Full Text Available Objectives: Early nutrition influences metabolic programming and long-term health. We explored the urinary metabolite profiles of 48 premature infants (birth weight < 1500 g randomized to an enhanced or a standard diet during neonatal hospitalization. Methods: Metabolomics using nuclear magnetic resonance spectroscopy (NMR was conducted on urine samples obtained during the first week of life and thereafter fortnightly. Results: The intervention group received significantly higher amounts of energy, protein, lipids, vitamin A, arachidonic acid and docosahexaenoic acid as compared to the control group. Enhanced nutrition did not appear to affect the urine profiles to an extent exceeding individual variation. However, in all infants the glucogenic amino acids glycine, threonine, hydroxyproline and tyrosine increased substantially during the early postnatal period, along with metabolites of the tricarboxylic acid cycle (succinate, oxoglutarate, fumarate and citrate. The metabolite changes correlated with postmenstrual age. Moreover, we observed elevated threonine and glycine levels in first-week urine samples of the small for gestational age (SGA; birth weight < 10th percentile for gestational age as compared to the appropriate for gestational age infants. Conclusion: This first nutri-metabolomics study in premature infants demonstrates that the physiological adaptation during the fetal-postnatal transition as well as maturation influences metabolism during the breastfeeding period. Elevated glycine and threonine levels were found in the first week urine samples of the SGA infants and emerged as potential biomarkers of an altered metabolic phenotype.

Effect of high pressure treatment on metabolite profile of marinated meat in soy sauce.

Science.gov (United States)

Yang, Yang; Ye, Yangfang; Wang, Ying; Sun, Yangying; Pan, Daodong; Cao, Jinxuan

2018-02-01

Marinated meat in soy sauce was produced using hind leg by washing, rubbing salt, marinating with soy sauce and spices, and air dry-ripening for 15d. The effect of high pressure (HP) (150 and 300MPa for 15min) on the metabolite profiles of products was characterized using 1 H NMR and multivariate data analysis. The results showed that the metabonome was dominated by 26 metabolites, including amino acids, sugars, organic acids, nucleic aides and their derivatives. PC1 and PC2 explained a total of 75.4 and 11.9% of variables, respectively. HP treatments increased most of the metabolites, especially PC1, glutamate, sugars, nucleotides, anserine, lactate and creatine compared to the control. The increase of metabolites under HP was not dependent on pressure level except for alanine, lactate, acetate, formate, fumarate, glucose and 5'-IMP. These findings demonstrated that HP treatment at 150MPa was economical to improve the taste of marinated meat in soy sauce. Copyright © 2017 Elsevier Ltd. All rights reserved.

Metabolite profiling of recombinant CHO cells: Designing tailored feeding regimes that enhance recombinant antibody production.

NARCIS (Netherlands)

Sellick, C.A.; Croxford, A.S.; Maqsood, A.R.; Stephens, G.; Westerhoff, H.V.; Goodacre, R.; Dickson, A.J.

2011-01-01

Chinese hamster ovary (CHO) cells are the primary platform for commercial expression of recombinant therapeutic proteins. Obtaining maximum production from the expression platform requires optimal cell culture medium (and associated nutrient feeds). We have used metabolite profiling to define the

Metabolite profiling of recombinant CHO cells: designing tailored feeding regimes that enhance recombinant antibody production.

NARCIS (Netherlands)

Sellick, C.A.; Croxford, A.S.; Maqsood, A.R.; Stephens, G.; Westerhoff, H.V.; Goodacre, R.; Dickson, A.J.

2011-01-01

Chinese hamster ovary (CHO) cells are the primary platform for commercial expression of recombinant therapeutic proteins. Obtaining maximum production from the expression platform requires optimal cell culture medium (and associated nutrient feeds). We have used metabolite profiling to define the

Metabolite profiling of carbamazepine and ibuprofen in Solea senegalensis bile using high-resolution mass spectrometry.

Science.gov (United States)

Aceña, Jaume; Pérez, Sandra; Eichhorn, Peter; Solé, Montserrat; Barceló, Damià

2017-09-01

The widespread occurrence of pharmaceuticals in the aquatic environment has raised concerns about potential adverse effects on exposed wildlife. Very little is currently known on exposure levels and clearance mechanisms of drugs in marine fish. Within this context, our research was focused on the identification of main metabolic reactions, generated metabolites, and caused effects after exposure of fish to carbamazepine (CBZ) and ibuprofen (IBU). To this end, juveniles of Solea senegalensis acclimated to two temperature regimes of 15 and 20 °C for 60 days received a single intraperitoneal dose of these drugs. A control group was administered the vehicle (sunflower oil). Bile samples were analyzed by ultra-high-performance liquid chromatography-high-resolution mass spectrometry on a Q Exactive (Orbitrap) system, allowing to propose plausible identities for 11 metabolites of CBZ and 13 metabolites of IBU in fish bile. In case of CBZ metabolites originated from aromatic and benzylic hydroxylation, epoxidation, and ensuing O-glucuronidation, O-methylation of a catechol-like metabolite was also postulated. Ibuprofen, in turn, formed multiple hydroxyl metabolites, O-glucuronides, and (hydroxyl)-acyl glucuronides, in addition to several taurine conjugates. Enzymatic responses after drug exposures revealed a water temperature-dependent induction of microsomal carboxylesterases. The metabolite profiling in fish bile provides an important tool for pharmaceutical exposure assessment. Graphical abstract Studies of metabolism of carbamazepine and ibuprofen in fish.

The Uses and Future Prospects of Metabolomics and Targeted Metabolite Profiling in Cell Factory Development

DEFF Research Database (Denmark)

Harrison, Scott James; Herrgard, Markus

2013-01-01

, these broader measurements of the cellular metabolic state are now becoming part of the toolbox used to characterize cell factories. In this review we briefly summarize the benefits and challenges of global metabolomics and targeted metabolite profiling methods and discuss the application of these methods...

Dynamic Metabolite Profiling in an Archaeon Connects Transcriptional Regulation to Metabolic Consequences.

Science.gov (United States)

Todor, Horia; Gooding, Jessica; Ilkayeva, Olga R; Schmid, Amy K

2015-01-01

Previous work demonstrated that the TrmB transcription factor is responsible for regulating the expression of many enzyme-coding genes in the hypersaline-adapted archaeon Halobacterium salinarum via a direct interaction with a cis-regulatory sequence in their promoters. This interaction is abolished in the presence of glucose. Although much is known about the effects of TrmB at the transcriptional level, it remains unclear whether and to what extent changes in mRNA levels directly affect metabolite levels. In order to address this question, here we performed a high-resolution metabolite profiling time course during a change in nutrients using a combination of targeted and untargeted methods in wild-type and ΔtrmB strain backgrounds. We found that TrmB-mediated transcriptional changes resulted in widespread and significant changes to metabolite levels across the metabolic network. Additionally, the pattern of growth complementation using various purines suggests that the mis-regulation of gluconeogenesis in the ΔtrmB mutant strain in the absence of glucose results in low phosphoribosylpyrophosphate (PRPP) levels. We confirmed these low PRPP levels using a quantitative mass spectrometric technique and found that they are associated with a metabolic block in de novo purine synthesis, which is partially responsible for the growth defect of the ΔtrmB mutant strain in the absence of glucose. In conclusion, we show how transcriptional regulation of metabolism affects metabolite levels and ultimately, phenotypes.

Dynamic Metabolite Profiling in an Archaeon Connects Transcriptional Regulation to Metabolic Consequences.

Directory of Open Access Journals (Sweden)

Horia Todor

Full Text Available Previous work demonstrated that the TrmB transcription factor is responsible for regulating the expression of many enzyme-coding genes in the hypersaline-adapted archaeon Halobacterium salinarum via a direct interaction with a cis-regulatory sequence in their promoters. This interaction is abolished in the presence of glucose. Although much is known about the effects of TrmB at the transcriptional level, it remains unclear whether and to what extent changes in mRNA levels directly affect metabolite levels. In order to address this question, here we performed a high-resolution metabolite profiling time course during a change in nutrients using a combination of targeted and untargeted methods in wild-type and ΔtrmB strain backgrounds. We found that TrmB-mediated transcriptional changes resulted in widespread and significant changes to metabolite levels across the metabolic network. Additionally, the pattern of growth complementation using various purines suggests that the mis-regulation of gluconeogenesis in the ΔtrmB mutant strain in the absence of glucose results in low phosphoribosylpyrophosphate (PRPP levels. We confirmed these low PRPP levels using a quantitative mass spectrometric technique and found that they are associated with a metabolic block in de novo purine synthesis, which is partially responsible for the growth defect of the ΔtrmB mutant strain in the absence of glucose. In conclusion, we show how transcriptional regulation of metabolism affects metabolite levels and ultimately, phenotypes.

Parametric dependencies of JET electron temperature profiles

Energy Technology Data Exchange (ETDEWEB)

Schunke, B [Commission of the European Communities, Abingdon (United Kingdom). JET Joint Undertaking; Imre, K; Riedel, K [New York Univ., NY (United States)

1994-07-01

The JET Ohmic, L-Mode and H-Mode electron temperature profiles obtained from the LIDAR Thomson Scattering Diagnostic are parameterized in terms of the normalized flux parameter and a set of the engineering parameters like plasma current, toroidal field, line averages electron density... It is shown that the electron temperature profiles fit a log-additive model well. It is intended to use the same model to predict the profile shape for D-T discharges in JET and in ITER. 2 refs., 5 figs.

Suppression of CCR impacts metabolite profile and cell wall composition in Pinus radiata tracheary elements.

Science.gov (United States)

Wagner, Armin; Tobimatsu, Yuki; Goeminne, Geert; Phillips, Lorelle; Flint, Heather; Steward, Diane; Torr, Kirk; Donaldson, Lloyd; Boerjan, Wout; Ralph, John

2013-01-01

Suppression of the lignin-related gene cinnamoyl-CoA reductase (CCR) in the Pinus radiata tracheary element (TE) system impacted both the metabolite profile and the cell wall matrix in CCR-RNAi lines. UPLC-MS/MS-based metabolite profiling identified elevated levels of p-coumaroyl hexose, caffeic acid hexoside and ferulic acid hexoside in CCR-RNAi lines, indicating a redirection of metabolite flow within phenylpropanoid metabolism. Dilignols derived from coniferyl alcohol such as G(8-5)G, G(8-O-4)G and isodihydrodehydrodiconiferyl alcohol (IDDDC) were substantially depleted, providing evidence for CCR's involvement in coniferyl alcohol biosynthesis. Severe CCR suppression almost halved lignin content in TEs based on a depletion of both H-type and G-type lignin, providing evidence for CCR's involvement in the biosynthesis of both lignin types. 2D-NMR studies revealed minor changes in the H:G-ratio and consequently a largely unchanged interunit linkage distribution in the lignin polymer. However, unusual cell wall components including ferulate and unsaturated fatty acids were identified in TEs by thioacidolysis, pyrolysis-GC/MS and/or 2D-NMR in CCR-RNAi lines, providing new insights into the consequences of CCR suppression in pine. Interestingly, CCR suppression substantially promoted pyrolytic breakdown of cell wall polysaccharides, a phenotype most likely caused by the incorporation of acidic compounds into the cell wall matrix in CCR-RNAi lines.

TargetSearch--a Bioconductor package for the efficient preprocessing of GC-MS metabolite profiling data.

Science.gov (United States)

Cuadros-Inostroza, Alvaro; Caldana, Camila; Redestig, Henning; Kusano, Miyako; Lisec, Jan; Peña-Cortés, Hugo; Willmitzer, Lothar; Hannah, Matthew A

2009-12-16

Metabolite profiling, the simultaneous quantification of multiple metabolites in an experiment, is becoming increasingly popular, particularly with the rise of systems-level biology. The workhorse in this field is gas-chromatography hyphenated with mass spectrometry (GC-MS). The high-throughput of this technology coupled with a demand for large experiments has led to data pre-processing, i.e. the quantification of metabolites across samples, becoming a major bottleneck. Existing software has several limitations, including restricted maximum sample size, systematic errors and low flexibility. However, the biggest limitation is that the resulting data usually require extensive hand-curation, which is subjective and can typically take several days to weeks. We introduce the TargetSearch package, an open source tool which is a flexible and accurate method for pre-processing even very large numbers of GC-MS samples within hours. We developed a novel strategy to iteratively correct and update retention time indices for searching and identifying metabolites. The package is written in the R programming language with computationally intensive functions written in C for speed and performance. The package includes a graphical user interface to allow easy use by those unfamiliar with R. TargetSearch allows fast and accurate data pre-processing for GC-MS experiments and overcomes the sample number limitations and manual curation requirements of existing software. We validate our method by carrying out an analysis against both a set of known chemical standard mixtures and of a biological experiment. In addition we demonstrate its capabilities and speed by comparing it with other GC-MS pre-processing tools. We believe this package will greatly ease current bottlenecks and facilitate the analysis of metabolic profiling data.

Measurement of electron beams profile of pierce type electron source using sensor of used Tv tube

International Nuclear Information System (INIS)

Darsono; Suhartono; Suprapto; Elin Nuraini

2015-01-01

The measurement of an electron beam profile has been performed using electron beam monitor based on method of phosphorescent materials. The main components of the electron beam monitor consists of a fluorescent sensor using a used Tv tube, CCTV camera to record images on a Tv screen, video adapter as interface between CCTV and laptop, and the laptop as a viewer and data processing. Two Pierce-type electron sources diode and triode was measured the shape of electron beam profile in real time. Results of the experiments showed that the triode electron source of Pierce type gave the shape of electron beam profiles better than that of the diode electron source .The anode voltage is not so influential on the beam profile shape. The focused voltage in the triode electron source is so influence to the shape of the electron beam profile, but above 5 kV no great effect. It can be concluded that the electron beam monitor can provide real time observations and drawings shape of the electron beam profile displayed on the used Tv tube glass screen which is the real picture of the shape of the electron beam profile. Triode electron source produces a better electron beam profile than that of the diode electron source. (author)

Profiling of primary metabolites and flavonols in leaves of two table grape varieties collected from semiarid and temperate regions.

Science.gov (United States)

Harb, Jamil; Alseekh, Saleh; Tohge, Takayuki; Fernie, Alisdair R

2015-09-01

Cultivation of grapes in West Bank - Palestine is very old and a large number of grape varieties exist as a result of continuous domestication over thousands of years. This rich biodiversity has highly influenced the consumer behavior of local people, who consume both grape berries and leaves. However, studies that address the contents of health-promoting metabolites in leaves are scarce. Accordingly the aim of this study is to assess metabolite levels in leaves of two grape varieties that were collected from semiarid and temperate regions. Metabolic profiling was conducted using GC-MS and LC-MS. The obtained results show that abiotic stresses in the semiarid region led to clear changes in primary metabolites, in particular in amino acids, which exist at very high levels. By contrast, qualitative and genotype-dependent differences in secondary metabolites were observed, whereas abiotic stresses appear to have negligible effect on the content of these metabolites. The qualitative difference in the flavonol profiles between the two genotypes is most probably related to differential expression of specific genes, in particular flavonol 3-O-rhamnosyltransferase, flavonol-3-O-glycoside pentosyltransferases and flavonol-3-O-d-glucosidel-rhamnosyltransferase by 'Beituni' grape leaves, which led to much higher levels of flavonols with rutinoside, pentoside, and rhamnoside moieties with this genotype. Copyright © 2015 Elsevier Ltd. All rights reserved.

Electron shower transverse profile measurement

International Nuclear Information System (INIS)

Lednev, A.A.

1993-01-01

A method to measure the shower transverse profile is described. Calibration data of the lead-glass spectrometer GAMS collected in a wide electron beam without any additional coordinate detector are used. The method may be used for the measurements in both cellular- and projective-type spectrometers. The results of measuring the 10 GeV electron shower profile in the GAMS spectrometer, without optical grease between the lead-glass radiators and photomultipliers, are approximated with an analytical function. The estimate of the coordinate accuracy is obtained. 5 refs., 8 figs

Untargeted metabolomic profiling plasma samples of patients with lung cancer for searching significant metabolites by HPLC-MS method

Science.gov (United States)

Dementeva, N.; Ivanova, K.; Kokova, D.; Kurzina, I.; Ponomaryova, A.; Kzhyshkowska, J.

2017-09-01

Lung cancer is one of the most common types of cancer leading to death. Consequently, the search and the identification of the metabolites associated with the risk of developing cancer are very valuable. For the purpose, untargeted metabolic profiling of the plasma samples collected from the patients with lung cancer (n = 100) and the control group (n = 100) was conducted. After sample preparation, the plasma samples were analyzed using LC-MS method. Biostatistics methods were applied to pre-process the data for elicitation of dominating metabolites which responded to the difference between the case and the control groups. At least seven significant metabolites were evaluated and annotated. The most part of identified metabolites are connected with lipid metabolism and their combination could be useful for follow-up studies of lung cancer pathogenesis.

Electron Bernstein wave electron temperature profile diagnostic (invited)

International Nuclear Information System (INIS)

Taylor, G.; Efthimion, P.; Jones, B.; Munsat, T.; Spaleta, J.; Hosea, J.; Kaita, R.; Majeski, R.; Menard, J.

2001-01-01

Electron cyclotron emission (ECE) has been employed as a standard electron temperature profile diagnostic on many tokamaks and stellarators, but most magnetically confined plasma devices cannot take advantage of standard ECE diagnostics to measure temperature. They are either ''overdense,'' operating at high density relative to the magnetic field (e.g., ω pe >>Omega ce in a spherical torus) or they have insufficient density and temperature to reach the blackbody condition (τ>2). Electron Bernstein waves (EBWs) are electrostatic waves that can propagate in overdense plasmas and have a high optical thickness at the electron cyclotron resonance layers as a result of their large k perp . In this article we report on measurements of EBW emission on the CDX-U spherical torus, where B 0 ∼2kG, e >∼10 13 cm -3 and T e ∼10--200eV. Results are presented for electromagnetic measurements of EBW emission, mode converted near the plasma edge. The EBW emission was absolutely calibrated and compared to the electron temperature profile measured by a multipoint Thomson scattering diagnostic. Depending on the plasma conditions, the mode-converted EBW radiation temperature was found to be ≤T e and the emission source was determined to be radially localized at the electron cyclotron resonance layer. A Langmuir triple probe and a 140 GHz interferometer were employed to measure changes in the edge density profile in the vicinity of the upper hybrid resonance where the mode conversion of the EBWs is expected to occur. Initial results suggest EBW emission and EBW heating are viable concepts for plasmas where ω pe >>Omega ce

Gut flora profiling and fecal metabolite composition of colorectal cancer patients and healthy individuals.

Science.gov (United States)

Wang, Xiaoxue; Wang, Jianping; Rao, Benqiang; Deng, Li

2017-06-01

Colorectal cancer is one of the most common types of cancer in the world and its morbidity and mortality rates are increasing due to alterations to human lifestyle and dietary habits. The relationship between human gut flora and colorectal cancer has attracted increasing attention. In the present study, a metabolic fingerprinting technique that combined pyrosequencing with gas chromatography-mass spectrometry was utilized to compare the differences in gut flora profiling and fecal metabolites between healthy individuals and patients with colorectal cancer. The results demonstrated that there were no significant differences in the abundance and diversity of gut flora between healthy individuals and patients with colorectal cancer (P>0.05) and the dominant bacterial phyla present in the gut of both groups included Firmicutes , Bacteroidetes and Verrucomicrobia . At the bacterial strain/genus level, significant differences were observed in the relative abundance of 18 species of bacteria (Pflora profiling and metabolite composition. These findings suggest that gut flora disorder results in the alteration of bacterial metabolism, which may be associated with the pathogenesis of colorectal cancer. The results of the present study are useful as a foundation for further studies to elucidate a potential colorectal cancer diagnostic index and therapeutic targets.

Quantitative comparison and metabolite profiling of saponins in different parts of the root of Panax notoginseng.

Science.gov (United States)

Wang, Jing-Rong; Yau, Lee-Fong; Gao, Wei-Na; Liu, Yong; Yick, Pui-Wing; Liu, Liang; Jiang, Zhi-Hong

2014-09-10

Although both rhizome and root of Panax notoginseng are officially utilized as notoginseng in "Chinese Pharmacopoeia", individual parts of the root were differently used in practice. To provide chemical evidence for the differentiated usage, quantitative comparison and metabolite profiling of different portions derived from the whole root, as well as commercial samples, were carried out, showing an overall higher content of saponins in rhizome, followed by main root, branch root, and fibrous root. Ginsenoside Rb2 was proposed as a potential marker with a content of 0.5 mg/g as a threshold value for differentiating rhizome from other parts. Multivariate analysis of the metabolite profile further suggested 32 saponins as potential markers for the discrimination of different parts of notoginseng. Collectively, the study provided comprehensive chemical evidence for the distinct usage of different parts of notoginseng and, hence, is of great importance for the rational application and exploitation of individual parts of notoginseng.

TargetSearch - a Bioconductor package for the efficient preprocessing of GC-MS metabolite profiling data

Science.gov (United States)

2009-01-01

Background Metabolite profiling, the simultaneous quantification of multiple metabolites in an experiment, is becoming increasingly popular, particularly with the rise of systems-level biology. The workhorse in this field is gas-chromatography hyphenated with mass spectrometry (GC-MS). The high-throughput of this technology coupled with a demand for large experiments has led to data pre-processing, i.e. the quantification of metabolites across samples, becoming a major bottleneck. Existing software has several limitations, including restricted maximum sample size, systematic errors and low flexibility. However, the biggest limitation is that the resulting data usually require extensive hand-curation, which is subjective and can typically take several days to weeks. Results We introduce the TargetSearch package, an open source tool which is a flexible and accurate method for pre-processing even very large numbers of GC-MS samples within hours. We developed a novel strategy to iteratively correct and update retention time indices for searching and identifying metabolites. The package is written in the R programming language with computationally intensive functions written in C for speed and performance. The package includes a graphical user interface to allow easy use by those unfamiliar with R. Conclusions TargetSearch allows fast and accurate data pre-processing for GC-MS experiments and overcomes the sample number limitations and manual curation requirements of existing software. We validate our method by carrying out an analysis against both a set of known chemical standard mixtures and of a biological experiment. In addition we demonstrate its capabilities and speed by comparing it with other GC-MS pre-processing tools. We believe this package will greatly ease current bottlenecks and facilitate the analysis of metabolic profiling data. PMID:20015393

TargetSearch - a Bioconductor package for the efficient preprocessing of GC-MS metabolite profiling data

Directory of Open Access Journals (Sweden)

Lisec Jan

2009-12-01

Full Text Available Abstract Background Metabolite profiling, the simultaneous quantification of multiple metabolites in an experiment, is becoming increasingly popular, particularly with the rise of systems-level biology. The workhorse in this field is gas-chromatography hyphenated with mass spectrometry (GC-MS. The high-throughput of this technology coupled with a demand for large experiments has led to data pre-processing, i.e. the quantification of metabolites across samples, becoming a major bottleneck. Existing software has several limitations, including restricted maximum sample size, systematic errors and low flexibility. However, the biggest limitation is that the resulting data usually require extensive hand-curation, which is subjective and can typically take several days to weeks. Results We introduce the TargetSearch package, an open source tool which is a flexible and accurate method for pre-processing even very large numbers of GC-MS samples within hours. We developed a novel strategy to iteratively correct and update retention time indices for searching and identifying metabolites. The package is written in the R programming language with computationally intensive functions written in C for speed and performance. The package includes a graphical user interface to allow easy use by those unfamiliar with R. Conclusions TargetSearch allows fast and accurate data pre-processing for GC-MS experiments and overcomes the sample number limitations and manual curation requirements of existing software. We validate our method by carrying out an analysis against both a set of known chemical standard mixtures and of a biological experiment. In addition we demonstrate its capabilities and speed by comparing it with other GC-MS pre-processing tools. We believe this package will greatly ease current bottlenecks and facilitate the analysis of metabolic profiling data.

Urinary profile of methylprednisolone and its metabolites after oral and topical administrations.

Science.gov (United States)

Matabosch, Xavier; Pozo, Oscar J; Monfort, Núria; Pérez-Mañá, Clara; Farré, Magi; Marcos, Josep; Segura, Jordi; Ventura, Rosa

2013-11-01

Methylprednisolone (MP) is prohibited in sports competitions when administered by systemic routes; however its use by topical administration is allowed. Therefore, analytical approaches to distinguish between these different administration pathways are required. A reporting level of 30ng/mL was established for this purpose. However, the suitability of that reporting level for MP is not known. In the present work, excretion profiles of MP and different metabolites after oral and topical administrations have been compared. A method for the quantification of MP and the qualitative detection of fifteen previously reported metabolites has been validated. The method involved an enzymatic hydrolysis, liquid-liquid extraction and analysis by liquid chromatography coupled to tandem mass spectrometry. The method was found to be linear, selective, precise and accurate. The high sensitivity (limit of detection 0.1ng/mL) and linear range (0.1-250ng/mL) achieved allowed for the quantification of MP at both the low concentrations present after topical administration and the high concentrations detected after oral intake. The method was applied to samples collected after oral (4 or 40mg) and topical administration (10mg of MP aceponate/day for 5 consecutive days) to healthy volunteers. After oral administration, MP and all metabolites were detected in urines collected up to at least 36h. Only MP and five metabolites were detected in samples obtained after topical treatment. As expected, concentrations of MP after topical administration were well below current reporting level (30ng/mL), however 3 out of 4 samples in range 8-24h after the low oral dose (4mg) were also below that concentration. Taking into account metabolites detected after both administration routes, metabolites 16β,17α,21-trihydroxy-6α-methylpregna-1,4-diene-3,11,20-trione (M8) and 17α,20α,21-trihydroxy-6α-methylpregna-1,4-diene-3,11-dione (M11) are best markers to differentiate between topical and oral

Polyphenol metabolite profile of artichoke is modulated by agronomical practices and cooking method.

Science.gov (United States)

Palermo, Mariantonella; Colla, Giuseppe; Barbieri, Giancarlo; Fogliano, Vincenzo

2013-08-21

In this paper artichoke phenolic pattern was characterized using an Orbitrap Exactive Mass Spectrometer at high mass accuracy and conventional HPLC MS/MS. Twenty four phenolic acids and 40 flavonoids were identified, many of them not previously reported in artichoke. Variations in phenolic compounds were investigated in relation to mycorrhization: results showed that inoculation with mycorrhizae greatly influences metabolite profile proving to be a good strategy to enhance the biosynthesis of secondary metabolites in this plant. This practice also caused a different distribution of the main phenolic compounds within head parts. Both steaming and microwaving cooking treatments caused an increase in antioxidant activity: the lower the initial concentration the higher the effect. A similar trend was observed looking at the phenolic compounds concentration: it increased because of cooking treatments the lower the initial content, the highest the increase. Steamed artichoke showed higher phenols content than microwaved ones.

Targeted and untargeted-metabolite profiling to track the compositional integrity of ginger during processing using digitally-enhanced HPTLC pattern recognition analysis.

Science.gov (United States)

Ibrahim, Reham S; Fathy, Hoda

2018-03-30

Tracking the impact of commonly applied post-harvesting and industrial processing practices on the compositional integrity of ginger rhizome was implemented in this work. Untargeted metabolite profiling was performed using digitally-enhanced HPTLC method where the chromatographic fingerprints were extracted using ImageJ software then analysed with multivariate Principal Component Analysis (PCA) for pattern recognition. A targeted approach was applied using a new, validated, simple and fast HPTLC image analysis method for simultaneous quantification of the officially recognized markers 6-, 8-, 10-gingerol and 6-shogaol in conjunction with chemometric Hierarchical Clustering Analysis (HCA). The results of both targeted and untargeted metabolite profiling revealed that peeling, drying in addition to storage employed during processing have a great influence on ginger chemo-profile, the different forms of processed ginger shouldn't be used interchangeably. Moreover, it deemed necessary to consider the holistic metabolic profile for comprehensive evaluation of ginger during processing. Copyright © 2018. Published by Elsevier B.V.

Nutrient Intake Is Associated with Longevity Characterization by Metabolites and Element Profiles of Healthy Centenarians

Directory of Open Access Journals (Sweden)

Da Cai

2016-09-01

Full Text Available The relationships between diet and metabolites as well as element profiles in healthy centenarians are important but remain inconclusive. Therefore, to test the interesting hypothesis that there would be distinctive features of metabolites and element profiles in healthy centenarians, and that these would be associated with nutrient intake; the short chain fatty acids (SCFAs, total bile acids and ammonia in feces, phenol, p-cresol, uric acid, urea, creatinine and ammonia in urine, and element profiles in fingernails were determined in 90 healthy elderly people, including centenarians from Bama county (China—a famous longevous region—and elderly people aged 80–99 from the longevous region and a non-longevous region. The partial least squares-discriminant analysis was used for pattern recognition. As a result, the centenarians showed a distinct metabolic pattern. Seven characteristic components closely related to the centenarians were identified, including acetic acid, total SCFA, Mn, Co, propionic acid, butyric acid and valeric acid. Their concentrations were significantly higher in the centenarians group (p < 0.05. Additionally, the dietary fiber intake was positively associated with butyric acid contents in feces (r = 0.896, p < 0.01, and negatively associated with phenol in urine (r = −0.326, p < 0.01. The results suggest that the specific metabolic pattern of centenarians may have an important and positive influence on the formation of the longevity phenomenon. Elevated dietary fiber intake should be a path toward health and longevity.

Stable isotope N-phosphoryl amino acids labeling for quantitative profiling of amine-containing metabolites using liquid chromatography mass spectrometry.

Science.gov (United States)

Zhang, Shanshan; Shi, Jinwen; Shan, Changkai; Huang, Chengting; Wu, Yile; Ding, Rong; Xue, Yuhua; Liu, Wen; Zhou, Qiang; Zhao, Yufen; Xu, Pengxiang; Gao, Xiang

2017-07-25

Stable isotope chemical labeling liquid chromatography-mass spectrometry (LC-MS) is a powerful strategy for comprehensive metabolomics profiling, which can improve metabolites coverage and quantitative information for exploration of metabolic regulation in complex biological systems. In the current work, a novel stable isotope N-phosphoryl amino acids labeling strategy (SIPAL) has been successful developed for quantitative profiling of amine-containing metabolites in urine based on organic phosphorus chemistry. Two isotopic reagents, 16 O 2 - and 18 O 2 -N-diisopropyl phosphoryl l-alanine N-hydroxysuccinimide esters ( 16 O/ 18 O-DIPP-L-Ala-NHS), were firstly synthesized in high yields for labeling the amine-containing metabolites. The performance of SIPAL strategy was tested by analyzing standard samples including 20 l-amino acids, 10 d-amino acids and small peptides by using LC-MS. We observed highly efficient and selective labeling for SIPAL strategy within 15 min in a one-pot derivatization reaction under aqueous reaction conditions. The introduction of a neutral phosphate group at N-terminus can increase the proton affinity and overall hydrophobicity of targeted metabolites, leading to the better ionization efficiency in electrospray ionization processes and chromatographic separations of hydrophilic metabolites on reversed-phase column. Furthermore, the chiral metabolites, such as d-amino acids, could be converted to diastereomers after SIPAL and successfully separated on regular reversed-phase column. The chirality of labeled enantiomers can be determined by using different detection methods such as 31 P NMR, UV, and MS, demonstrating the potential application of SIPAL strategy. In addition, absolute quantification of chiral metabolites in biological samples can be easily achieved by using SIPAL strategy. For this purpose, urine samples collected from a healthy volunteer were analyzed by using LC-ESI-Orbitrap MS. Over 300 pairs of different amine

Metabolite Profiles of Lactic Acid Bacteria in Grass Silage▿

OpenAIRE

Broberg, Anders; Jacobsson, Karin; Ström, Katrin; Schnürer, Johan

2007-01-01

The metabolite production of lactic acid bacteria (LAB) on silage was investigated. The aim was to compare the production of antifungal metabolites in silage with the production in liquid cultures previously studied in our laboratory. The following metabolites were found to be present at elevated concentrations in silos inoculated with LAB strains: 3-hydroxydecanoic acid, 2-hydroxy-4-methylpentanoic acid, benzoic acid, catechol, hydrocinnamic acid, salicylic acid, 3-phenyllactic acid, 4-hydro...

Secondary Metabolite Profiling of Species of the Genus Usnea by UHPLC-ESI-OT-MS-MS

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Francisco Salgado

2017-12-01

Full Text Available Lichens are symbiotic associations of fungi with microalgae and/or cyanobacteria, which are considered among the slowest growing organisms, with strong tolerance to adverse environmental conditions. There are about 400 genera and 1600 species of lichens and those belonging to the Usnea genus comprise about 360 of these species. Usnea lichens have been used since ancient times as dyes, cosmetics, preservatives, deodorants and folk medicines. The phytochemistry of the Usnea genus includes more than 60 compounds which belong to the following classes: depsides, depsidones, depsones, lactones, quinones, phenolics, polysaccharides, fatty acids and dibenzofurans. Due to scarce knowledge of metabolomic profiles of Usnea species (U. barbata, U. antarctica, U. rubicunda and U. subfloridana, a study based on UHPLC-ESI-OT-MS-MS was performed for a comprehensive characterization of their secondary metabolites. From the methanolic extracts of these species a total of 73 metabolites were identified for the first time using this hyphenated technique, including 34 compounds in U. barbata, 21 in U. antarctica, 38 in U. rubicunda and 37 in U. subfloridana. Besides, a total of 13 metabolites were not identified and reported so far, and could be new according to our data analysis. This study showed that this hyphenated technique is rapid, effective and accurate for phytochemical identification of lichen metabolites and the data collected could be useful for chemotaxonomic studies.

Factors influencing annual fecal testosterone metabolite profiles in captive male polar bears (Ursus maritimus).

Science.gov (United States)

Curry, E; Roth, T L; MacKinnon, K M; Stoops, M A

2012-12-01

The objectives of this study were to assess the effects of season, breeding activity, age and latitude on fecal testosterone metabolite concentrations in captive, adult male polar bears (Ursus maritimus). Fourteen polar bears from 13 North American zoos were monitored for 12-36 months, producing 25-year-long testosterone profiles. Results indicated that testosterone was significantly higher during the breeding season (early January through the end of May) compared with the non-breeding season with the highest concentrations excreted from early January through late March. Variations in excretion patterns were observed among individuals and also between years within an individual, with testosterone peaks closely associated with breeding activity. Results indicate that fecal testosterone concentrations are influenced by season, breeding activity and age, but not by latitude. This is the first report describing longitudinal fecal testosterone metabolite concentrations in individual adult male polar bears. © 2012 Blackwell Verlag GmbH.

MS-Based Metabolite Profiling of Aboveground and Root Components of Zingiber mioga and Officinale.

Science.gov (United States)

Han, Ji Soo; Lee, Sunmin; Kim, Hyang Yeon; Lee, Choong Hwan

2015-09-03

Zingiber species are members of the Zingiberaceae family, and are widely used for medicinal and food purposes. In this study aboveground and root parts of Zingiber mioga and Zingiber officinale were subjected to metabolite profiling by ultra-performance liquid chromatography-quadrupole-time-of-flight mass spectrometry (UPLC-Q-TOF-MS) and gas chromatography time-of-flight mass spectrometry (GC-TOF-MS) in order to characterize them by species and parts and also to measure bioactivities. Both primary and secondary metabolites showed clear discrimination in the PCA score plot and PLS-DA by species and parts. Tetrahydrocurcumin, diarylheptanoid, 8-gingerol, and 8-paradol were discriminating metabolites between Z. mioga and Z. officinale that were present in different quantities. Eleven flavonoids, six amino acids, six organic acids, four fatty acids, and gingerenone A were higher in the aboveground parts than the root parts. Antioxidant activities were measured and were highest in the root part of Z. officinale. The relatively high contents of tetrahydrocurcumin, diarylheptanoid, and galanganol C in the root part of Z. officinale showed highly positive correlation with bioactivities based on correlation assay. On the basis of these results, we can suggest different usages of structurally different parts of Zingiber species as food plants.

MS-Based Metabolite Profiling of Aboveground and Root Components of Zingiber mioga and Officinale

Directory of Open Access Journals (Sweden)

Ji Soo Han

2015-09-01

Full Text Available Zingiber species are members of the Zingiberaceae family, and are widely used for medicinal and food purposes. In this study aboveground and root parts of Zingiber mioga and Zingiber officinale were subjected to metabolite profiling by ultra-performance liquid chromatography-quadrupole-time-of-flight mass spectrometry (UPLC-Q-TOF-MS and gas chromatography time-of-flight mass spectrometry (GC-TOF-MS in order to characterize them by species and parts and also to measure bioactivities. Both primary and secondary metabolites showed clear discrimination in the PCA score plot and PLS-DA by species and parts. Tetrahydrocurcumin, diarylheptanoid, 8-gingerol, and 8-paradol were discriminating metabolites between Z. mioga and Z. officinale that were present in different quantities. Eleven flavonoids, six amino acids, six organic acids, four fatty acids, and gingerenone A were higher in the aboveground parts than the root parts. Antioxidant activities were measured and were highest in the root part of Z. officinale. The relatively high contents of tetrahydrocurcumin, diarylheptanoid, and galanganol C in the root part of Z. officinale showed highly positive correlation with bioactivities based on correlation assay. On the basis of these results, we can suggest different usages of structurally different parts of Zingiber species as food plants.

Utilizing relative potency factors (RPF) and threshold of toxicological concern (TTC) concepts to assess hazard and human risk assessment profiles of environmental metabolites: a case study.

Science.gov (United States)

Terry, C; Rasoulpour, R J; Knowles, S; Billington, R

2015-03-01

There is currently no standard paradigm for hazard and human risk assessment of environmental metabolites for agrochemicals. Using an actual case study, solutions to challenges faced are described and used to propose a generic concept to address risk posed by metabolites to human safety. A novel approach - built on the foundation of predicted human exposures to metabolites in various compartments (such as food and water), the threshold of toxicological concern (TTC) and the concept of comparative toxicity - was developed for environmental metabolites of a new chemical, sulfoxaflor (X11422208). The ultimate aim was to address the human safety of the metabolites with the minimum number of in vivo studies, while at the same time, ensuring that human safety would be considered addressed on a global regulatory scale. The third component, comparative toxicity, was primarily designed to determine whether the metabolites had the same or similar toxicity profiles to their parent molecule, and also to one another. The ultimate goal was to establish whether the metabolites had the potential to cause key effects - such as cancer and developmental toxicity, based on mode-of-action (MoA) studies - and to develop a relative potency factor (RPF) compared to the parent molecule. Collectively, the work presented here describes the toxicology programme developed for sulfoxaflor and its metabolites, and how it might be used to address similar future challenges aimed at determining the relevance of the metabolites from a human hazard and risk perspective. Sulfoxaflor produced eight environmental metabolites at varying concentrations in various compartments - soil, water, crops and livestock. The MoA for the primary effects of the parent molecule were elucidated in detail and a series of in silico, in vitro, and/or in vivo experiments were conducted on the environmental metabolites to assess relative potency of their toxicity profiles when compared to the parent. The primary metabolite

Metabolite profiles of common Stemphylium species

DEFF Research Database (Denmark)

Andersen, Birgitte; Solfrizzo, Michelle; Visconti, Angelo

1995-01-01

and identified by their chromatographic and spectroscopic data (Rf values, reflectance spectrum, retention index and ultraviolet spectrum). These metabolites have been used for the chemotaxonomical characterization of Stemphylium botryosum, S. herbarum, S. alfalfae, S. majusculum, S. sarciniforme, S. vesicarium...

Metabolite and transcript profiling of berry skin during fruit development elucidates differential regulation between Cabernet Sauvignon and Shiraz cultivars at branching points in the polyphenol pathway.

Science.gov (United States)

Degu, Asfaw; Hochberg, Uri; Sikron, Noga; Venturini, Luca; Buson, Genny; Ghan, Ryan; Plaschkes, Inbar; Batushansky, Albert; Chalifa-Caspi, Vered; Mattivi, Fulvio; Delledonne, Massimo; Pezzotti, Mario; Rachmilevitch, Shimon; Cramer, Grant R; Fait, Aaron

2014-07-26

Grapevine berries undergo complex biochemical changes during fruit maturation, many of which are dependent upon the variety and its environment. In order to elucidate the varietal dependent developmental regulation of primary and specialized metabolism, berry skins of Cabernet Sauvignon and Shiraz were subjected to gas chromatography-mass spectrometry (GC-MS) and liquid chromatography-mass spectrometry (LC-MS) based metabolite profiling from pre-veraison to harvest. The generated dataset was augmented with transcript profiling using RNAseq. The analysis of the metabolite data revealed similar developmental patterns of change in primary metabolites between the two cultivars. Nevertheless, towards maturity the extent of change in the major organic acid and sugars (i.e. sucrose, trehalose, malate) and precursors of aromatic and phenolic compounds such as quinate and shikimate was greater in Shiraz compared to Cabernet Sauvignon. In contrast, distinct directional projections on the PCA plot of the two cultivars samples towards maturation when using the specialized metabolite profiles were apparent, suggesting a cultivar-dependent regulation of the specialized metabolism. Generally, Shiraz displayed greater upregulation of the entire polyphenol pathway and specifically higher accumulation of piceid and coumaroyl anthocyanin forms than Cabernet Sauvignon from veraison onwards. Transcript profiling revealed coordinated increased transcript abundance for genes encoding enzymes of committing steps in the phenylpropanoid pathway. The anthocyanin metabolite profile showed F3'5'H-mediated delphinidin-type anthocyanin enrichment in both varieties towards maturation, consistent with the transcript data, indicating that the F3'5'H-governed branching step dominates the anthocyanin profile at late berry development. Correlation analysis confirmed the tightly coordinated metabolic changes during development, and suggested a source-sink relation between the central and specialized

Metabolite Profiles in Leaves and Spikes of Wheat under Constrasting Field-growing Environments Are Derived from Hyperspectral Readings

Science.gov (United States)

Vergara-Diaz, O.; Obata, T., Sr.; Kefauver, S. C.; Fernie, A., Sr.; Araus, J. L.

2017-12-01

The advance on metabolomics has led to a better understanding of plant-environment interactions and how the levels of specific metabolites may be used as indicators of plant performance. In cereals, the accumulation of certain metabolites -such as proline and sugars- has been related with water stress and drought tolerance/susceptibility, even revealing significant relationships with yield. On the other hand, recent studies relating plant biochemicals with spectral reflectance open the door to a deep assessment of plant status which would have implications on plant breeding and ecosystem studies. In this study, we investigated in durum wheat the relationship between the reflectance in the visible and near infrared regions (400-2500 µm wavelength) of the spectrum of the flag leaf, the ears and canopy levels with their respective metabolite profiles as well as its relationship with yield. To this aim, five durum wheat genotypes grown in four environments in the field were examined. PLS regression models indicated a strong determination of yield by using the spectrum of either leaves, ears and canopy. Additionally, grain yield was strongly predicted by the metabolite content of leaves and ears with multivariate regression analysis. Further preliminary results showed a promising performance of hyperspectral remote-proximal sensing for the calibration of plant metabolite content.

Metabolite profiling of leek (Allium porrum L) cultivars by (1) H NMR and HPLC-MS.

Science.gov (United States)

Soininen, Tuula H; Jukarainen, Niko; Soininen, Pasi; Auriola, Seppo O K; Julkunen-Tiitto, Riitta; Oleszek, Wieslaw; Stochmal, Anna; Karjalainen, Reijo O; Vepsäläinen, Jouko J

2014-01-01

Leek (Allium ampeloprasum var. porrum) is consumed as a vegetable throughout the world. However, little is known about the metabolites of leek cultivars, especially those with potentially important beneficial properties for human health. We provide new information for the overall metabolite composition of several leek cultivars grown in Europe by using HPLC-MS and (1) H NMR. The use of a novel CTLS/NMR (constrained total-line-shape nuclear magnetic resonance) approach was found to be capable of reliable quantification, even with overlapping metabolite signals in the (1) H NMR of plant metabolites. Additionally, a new application for leek flavonoids was optimised for HPLC-MS. The total concentration of carbohydrates (glucose, fructose, kestose/nystose and sucrose) and nine amino acids varied by fourfold in leek juice from different cultivars, while the total concentrations of four organic acids were similar in all cultivars. All the quantified flavonols were kaempferol derivatives or quercetin derivatives and threefold differences in flavonol concentrations were detected between cultivars. In this study, various phytochemical profiles were determined for several leek cultivars by (1) H NMR spectroscopy with CTLS combined with HPLC-MS. The wide variation in bioactive compounds among commercial leek cultivars offers promising opportunities for breeders to raise the levels of important biochemical compounds in leek breeding lines, and also provides some objective measure for quality assurance for the leek industry. Copyright © 2014 John Wiley & Sons, Ltd.

1H magnetic resonance spectroscopy metabolite profiles of neonatal rat hippocampus and brainstem regions following early postnatal exposure to intermittent hypoxia

Science.gov (United States)

Darnall, Robert A.; Chen, Xi; Nemani, Krishnamurthy V.; Sirieix, Chrystelle M.; Gimi, Barjor

2017-03-01

Most premature infants born at less than 30 weeks gestation are exposed to periods of mild intermittent hypoxia (IH) associated with apnea of prematurity and periodic breathing. In adults, IH associated with sleep apnea causes neurochemical and structural alterations in the brain. However, it is unknown whether IH in the premature infant leads to neurodevelopmental impairment. Quantification of biochemical markers that can precisely identify infants at risk of adverse neurodevelopmental outcome is essential. In vivo 1H magnetic resonance spectroscopy (1H MRS) facilitates the quantification of metabolites from distinct regions of the developing brain. We report the changes in metabolite profiles in the brainstem and hippocampal regions of developing rat brains, resulting from exposure to IH. Rat pups were chosen for study because there is rapid postnatal hippocampal development that occurs during the first 4 weeks in the developing rat brain, which corresponds to the first 2-3 postnatal years of development in humans. The brainstem was examined because of our interest in respiratory control disorders in the newborn and because of brainstem gliosis described in infants who succumb to Sudden Infant Death Syndrome (SIDS). Metabolite profiles were compared between hypoxia treated rat pups (n = 9) and normoxic controls (n = 6). Metabolite profiles were acquired using the Point-RESolved spectroscopy (PRESS) MRS sequence and were quantified using the TARQUIN software. There was a significant difference in the concentrations of creatine (p = 0.031), total creatine (creatine + phosphocreatine) (p = 0.028), and total choline (p = 0.001) in the brainstem, and glycine (p = 0.031) in the hippocampal region. The changes are consistent with altered cellular bioenergetics and metabolism associated with hypoxic insult.

Targeted Serum Metabolite Profiling Identifies Metabolic Signatures in Patients with Alzheimer's Disease, Normal Pressure Hydrocephalus and Brain Tumor

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Matej Orešič

2018-01-01

Full Text Available Progression to AD is preceded by elevated levels of 2,4-dihydroxybutanoic acid (2,4-DHB, implicating hypoxia in early pathogenesis. Since hypoxia may play a role in multiple CNS disorders, we investigated serum metabolite profiles across three disorders, AD, Normal Pressure Hydrocephalus (NPH and brain tumors (BT. Blood samples were collected from 27 NPH and 20 BT patients. The profiles of 21 metabolites were examined. Additionally, data from 37 AD patients and 46 controls from a previous study were analyzed together with the newly acquired data. No differences in 2,4-DHB were found across AD, NPH and BT samples. In the BT group, the fatty acids were increased as compared to HC and NPH groups, while the ketone body 3-hydroxybutyrate was increased as compared to AD. Glutamic acid was increased in AD as compared to the HC group. In the AD group, 3-hydroxybutyrate tended to be decreased with respect to all other groups (mean values −30% or more, but the differences were not statistically significant. Serine was increased in NPH as compared to BT. In conclusion, AD, NPH and BT have different metabolic profiles. This preliminary study may help in identifying the blood based markers that are specific to these three CNS diseases.

Atmospheric vs. anaerobic processing of metabolome samples for the metabolite profiling of a strict anaerobic bacterium, Clostridium acetobutylicum.

Science.gov (United States)

Lee, Sang-Hyun; Kim, Sooah; Kwon, Min-A; Jung, Young Hoon; Shin, Yong-An; Kim, Kyoung Heon

2014-12-01

Well-established metabolome sample preparation is a prerequisite for reliable metabolomic data. For metabolome sampling of a Gram-positive strict anaerobe, Clostridium acetobutylicum, fast filtration and metabolite extraction with acetonitrile/methanol/water (2:2:1, v/v) at -20°C under anaerobic conditions has been commonly used. This anaerobic metabolite processing method is laborious and time-consuming since it is conducted in an anaerobic chamber. Also, there have not been any systematic method evaluation and development of metabolome sample preparation for strict anaerobes and Gram-positive bacteria. In this study, metabolome sampling and extraction methods were rigorously evaluated and optimized for C. acetobutylicum by using gas chromatography/time-of-flight mass spectrometry-based metabolomics, in which a total of 116 metabolites were identified. When comparing the atmospheric (i.e., in air) and anaerobic (i.e., in an anaerobic chamber) processing of metabolome sample preparation, there was no significant difference in the quality and quantity of the metabolomic data. For metabolite extraction, pure methanol at -20°C was a better solvent than acetonitrile/methanol/water (2:2:1, v/v/v) at -20°C that is frequently used for C. acetobutylicum, and metabolite profiles were significantly different depending on extraction solvents. This is the first evaluation of metabolite sample preparation under aerobic processing conditions for an anaerobe. This method could be applied conveniently, efficiently, and reliably to metabolome analysis for strict anaerobes in air. © 2014 Wiley Periodicals, Inc.

Metabolite profiling of the carnivorous pitcher plants Darlingtonia and Sarracenia.

Science.gov (United States)

Hotti, Hannu; Gopalacharyulu, Peddinti; Seppänen-Laakso, Tuulikki; Rischer, Heiko

2017-01-01

Sarraceniaceae is a New World carnivorous plant family comprising three genera: Darlingtonia, Heliamphora, and Sarracenia. The plants occur in nutrient-poor environments and have developed insectivorous capability in order to supplement their nutrient uptake. Sarracenia flava contains the alkaloid coniine, otherwise only found in Conium maculatum, in which its biosynthesis has been studied, and several Aloe species. Its ecological role and biosynthetic origin in S. flava is speculative. The aim of the current research was to investigate the occurrence of coniine in Sarracenia and Darlingtonia and to identify common constituents of both genera, unique compounds for individual variants and floral scent chemicals. In this comprehensive metabolic profiling study, we looked for compound patterns that are associated with the taxonomy of Sarracenia species. In total, 57 different Sarracenia and D. californica accessions were used for metabolite content screening by gas chromatography-mass spectrometry. The resulting high-dimensional data were studied using a data mining approach. The two genera are characterized by a large number of metabolites and huge chemical diversity between different species. By applying feature selection for clustering and by integrating new biochemical data with existing phylogenetic data, we were able to demonstrate that the chemical composition of the species can be explained by their known classification. Although transcriptome analysis did not reveal a candidate gene for coniine biosynthesis, the use of a sensitive selected ion monitoring method enabled the detection of coniine in eight Sarracenia species, showing that it is more widespread in this genus than previously believed.

Metabolite profiling of the carnivorous pitcher plants Darlingtonia and Sarracenia.

Directory of Open Access Journals (Sweden)

Hannu Hotti

Full Text Available Sarraceniaceae is a New World carnivorous plant family comprising three genera: Darlingtonia, Heliamphora, and Sarracenia. The plants occur in nutrient-poor environments and have developed insectivorous capability in order to supplement their nutrient uptake. Sarracenia flava contains the alkaloid coniine, otherwise only found in Conium maculatum, in which its biosynthesis has been studied, and several Aloe species. Its ecological role and biosynthetic origin in S. flava is speculative. The aim of the current research was to investigate the occurrence of coniine in Sarracenia and Darlingtonia and to identify common constituents of both genera, unique compounds for individual variants and floral scent chemicals. In this comprehensive metabolic profiling study, we looked for compound patterns that are associated with the taxonomy of Sarracenia species. In total, 57 different Sarracenia and D. californica accessions were used for metabolite content screening by gas chromatography-mass spectrometry. The resulting high-dimensional data were studied using a data mining approach. The two genera are characterized by a large number of metabolites and huge chemical diversity between different species. By applying feature selection for clustering and by integrating new biochemical data with existing phylogenetic data, we were able to demonstrate that the chemical composition of the species can be explained by their known classification. Although transcriptome analysis did not reveal a candidate gene for coniine biosynthesis, the use of a sensitive selected ion monitoring method enabled the detection of coniine in eight Sarracenia species, showing that it is more widespread in this genus than previously believed.

Beam profile for Malaysian electron accelerator

International Nuclear Information System (INIS)

Abu Bakar Ghazali; Muhamad Zahidee Taat

2007-01-01

This paper comprises of two calculations that require in designing a dose profile for an electron accelerator machine before its fabrication. The first is to calculate the beam deflection due to changes of high voltage (HV) supply as well as the deflection coil currents so that the electron beam will only scan at the window foil of 18 cm length and 6 cm width. Secondly, we also require to calculate the beam profile at 50 mm underneath the window foil. The electron gun that produces a beam of 10 mm diameter has to be oscillated in a sawtooth wave for the prescribed window size at frequencies of 50 Hz and 400 Hz along the length and width directions respectively. For the beam deflection, we apply a basic formula from Lorentz force law to obtain a set of HV supply and the coil current that is suitable for both deflections and this result can assist in designing the coil current against HV changes via an electronic controller. The dose profile was calculated using the RMS current formulation along the length direction. We found that the measured and the calculated RMS currents are in comparable for the case of 1 MeV, 50 mA accelerator facility that is going to be installed at Nuclear Malaysia complex. A similar measurement will be carried out for our locally designed accelerator of 150 KeV, 10 mA after fabrication and installation of the machine are completed. (Author)

GC-MS metabolic profiling of Cabernet Sauvignon and Merlot cultivars during grapevine berry development and network analysis reveals a stage- and cultivar-dependent connectivity of primary metabolites.

Science.gov (United States)

Cuadros-Inostroza, Alvaro; Ruíz-Lara, Simón; González, Enrique; Eckardt, Aenne; Willmitzer, Lothar; Peña-Cortés, Hugo

Information about the total chemical composition of primary metabolites during grape berry development is scarce, as are comparative studies trying to understand to what extent metabolite modifications differ between cultivars during ripening. Thus, correlating the metabolic profiles with the changes occurring in berry development and ripening processes is essential to progress in their comprehension as well in the development of new approaches to improve fruit attributes. Here, the developmental metabolic profiling analysis across six stages from flowering to fully mature berries of two cultivars, Cabernet Sauvignon and Merlot, is reported at metabolite level. Based on a gas chromatography-mass spectrometry untargeted approach, 115 metabolites were identified and relative quantified in both cultivars. Sugars and amino acids levels show an opposite behaviour in both cultivars undergoing a highly coordinated shift of metabolite associated to primary metabolism during the stages involved in growth, development and ripening of berries. The changes are characteristic for each stage, the most pronounced ones occuring at fruit setting and pre-Veraison. They are associated to a reduction of the levels of metabolites present in the earlier corresponding stage, revealing a required catabolic activity of primary metabolites for grape berry developmental process. Network analysis revealed that the network connectivity of primary metabolites is stage- and cultivar-dependent, suggesting differences in metabolism regulation between both cultivars as the maturity process progresses. Furthermore, network analysis may represent an appropriate method to display the association between primary metabolites during berry developmental processes among different grapevine cultivars and for identifying potential biologically relevant metabolites.

Comparative Metabolite Profiling of Triterpenoid Saponins and Flavonoids in Flower Color Mutations of Primula veris L.

Science.gov (United States)

Apel, Lysanne; Kammerer, Dietmar R.; Stintzing, Florian C.; Spring, Otmar

2017-01-01

Primula veris L. is an important medicinal plant with documented use for the treatment of gout, headache and migraine reaching back to the Middle Ages. Triterpenoid saponins from roots and flowers are used in up-to-date phytotherapeutic treatment of bronchitis and colds due to their expectorant and secretolytic effects. In addition to the wild type plants with yellow petals, a red variant and an intermediate orange form of Primula veris L. have recently been found in a natural habitat. The secondary metabolite profiles of roots, leaves and flowers of these rare variants were investigated and compared with the wild type metabolome. Two flavonoids, six flavonoid glycosides, four novel methylated flavonoid glycosides, five anthocyanins and three triterpenoid saponins were identified in alcoholic extracts from the petals, leaves and roots of the three variants by high performance liquid chromatography (HPLC)-diode array detection (DAD)/mass spectrometry (MSn) analyses. Anthocyanins were detected in the petals of the red and orange variety, but not in the wild type. No other effects on the metabolite profiles of the three varieties have been observed. The possibility is discussed that a regulatory step of the anthocyanin biosynthetic pathway may have been affected by mutation thus triggering color polymorphism in the petals. PMID:28098796

Metabolite profiling of bendamustine in urine of cancer patients after administration of [14C]bendamustine.

Science.gov (United States)

Dubbelman, Anne-Charlotte; Jansen, Robert S; Rosing, Hilde; Darwish, Mona; Hellriegel, Edward; Robertson, Philmore; Schellens, Jan H M; Beijnen, Jos H

2012-07-01

Bendamustine is an alkylating agent consisting of a mechlorethamine derivative, a benzimidazole group, and a butyric acid substituent. A human mass balance study showed that bendamustine is extensively metabolized and subsequently excreted in urine. However, limited information is available on the metabolite profile of bendamustine in human urine. The objective of this study was to elucidate the metabolic pathways of bendamustine in humans by identification of its metabolites excreted in urine. Human urine samples were collected up to 168 h after an intravenous infusion of 120 mg/m(2) (80-95 μCi) [(14)C]bendamustine. Metabolites of [(14)C]bendamustine were identified using liquid chromatography (high-resolution)-tandem mass spectrometry with off-line radioactivity detection. Bendamustine and a total of 25 bendamustine-related compounds were detected. Observed metabolic conversions at the benzimidazole and butyric acid moiety were N-demethylation and γ-hydroxylation. In addition, various other combinations of these conversions with modifications at the mechlorethamine moiety were observed, including hydrolysis (the primary metabolic pathway), cysteine conjugation, and subsequent biotransformation to mercapturic acid and thiol derivatives, N-dealkylation, oxidation, and conjugation with phosphate, creatinine, and uric acid. Bendamustine-derived products containing phosphate, creatinine, and uric acid conjugates were also detected in control urine incubated with bendamustine. Metabolites that were excreted up to 168 h after the infusion included products of dihydrolysis and cysteine conjugation of bendamustine and γ-hydroxybendamustine. The range of metabolic reactions is generally consistent with those reported for rat urine and bile, suggesting that the overall processes involved in metabolic elimination are qualitatively the same in rats and humans.

Gender-dependent associations of metabolite profiles and body fat distribution in a healthy population with central obesity: Towards metabolomics diagnostics

NARCIS (Netherlands)

Szymanska, E.; Bouwman, J.; Strassburg, K.; Vervoort, J.J.M.; Kangas, A.J.; Soininen, P.; Ala-Korpela, M.; Westerhuis, J.A.; Duynhoven, van J.P.M.; Mela, D.J.; Macdonald, I.A.; Vreeken, R.J.; Smilde, A.K.; Jacobs, D.M.

2012-01-01

Abstract Obesity is a risk factor for cardiovascular diseases and type 2 diabetes especially when the fat is accumulated to central depots. Novel biomarkers are crucial to develop diagnostics for obesity and related metabolic disorders. We evaluated the associations between metabolite profiles (136

Gender-dependent associations of metabolite profiles and body fat distribution in a healthy population with central obesity: towards metabolomics diagnostics

NARCIS (Netherlands)

Szymańska, E.; Bouwman, J.; Strassburg, K.; Vervoort, J.; Kangas, A.J.; Soininen, P.; Ala-Korpela, M.; Westerhuis, J.; van Duynhoven, J.P.M.; Mela, D.J.; Macdonald, I.A.; Vreeken, R.J.; Smilde, A.K.; Jacobs, D.M.

2012-01-01

Obesity is a risk factor for cardiovascular diseases and type 2 diabetes especially when the fat is accumulated to central depots. Novel biomarkers are crucial to develop diagnostics for obesity and related metabolic disorders. We evaluated the associations between metabolite profiles (136 lipid

Gender-dependent associations of metabolite profiles and body fat distribution in a healthy population with central obesity: Towards metabolomics diagnostics

NARCIS (Netherlands)

Szymańska, E.; Bouwman, J.; Strassburg, K.; Vervoort, J.; Kangas, A.J.; Soininen, P.; Ala-Korpela, M.; Westerhuis, J.; Duynhoven, J.P.M. van; Mela, D.J.; MacDonald, I.A.; Vreeken, R.J.; Smilde, A.K.; Jacobs, D.M.

2012-01-01

Obesity is a risk factor for cardiovascular diseases and type 2 diabetes especially when the fat is accumulated to central depots. Novel biomarkers are crucial to develop diagnostics for obesity and related metabolic disorders. We evaluated the associations between metabolite profiles (136 lipid

METABOLITE CHARACTERIZATION IN SERUM SAMPLES FROM ...

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Metabonomics offers a distinct advantage over other tests as it can be ... Metabolic profiling in heart disease has also been successfully ... resonances of the small metabolites showing fingerprints of serum metabolomic profile (Figure. 3).

A Decade in the MIST: Learnings from Investigations of Drug Metabolites in Drug Development under the "Metabolites in Safety Testing" Regulatory Guidance.

Science.gov (United States)

Schadt, Simone; Bister, Bojan; Chowdhury, Swapan K; Funk, Christoph; Hop, Cornelis E C A; Humphreys, W Griffith; Igarashi, Fumihiko; James, Alexander D; Kagan, Mark; Khojasteh, S Cyrus; Nedderman, Angus N R; Prakash, Chandra; Runge, Frank; Scheible, Holger; Spracklin, Douglas K; Swart, Piet; Tse, Susanna; Yuan, Josh; Obach, R Scott

2018-06-01

Since the introduction of metabolites in safety testing (MIST) guidance by the Food and Drug Administration in 2008, major changes have occurred in the experimental methods for the identification and quantification of metabolites, ways to evaluate coverage of metabolites, and the timing of critical clinical and nonclinical studies to generate this information. In this cross-industry review, we discuss how the increased focus on human drug metabolites and their potential contribution to safety and drug-drug interactions has influenced the approaches taken by industry for the identification and quantitation of human drug metabolites. Before the MIST guidance was issued, the method of choice for generating comprehensive metabolite profile was radio chromatography. The MIST guidance increased the focus on human drug metabolites and their potential contribution to safety and drug-drug interactions and led to changes in the practices of drug metabolism scientists. In addition, the guidance suggested that human metabolism studies should also be accelerated, which has led to more frequent determination of human metabolite profiles from multiple ascending-dose clinical studies. Generating a comprehensive and quantitative profile of human metabolites has become a more urgent task. Together with technological advances, these events have led to a general shift of focus toward earlier human metabolism studies using high-resolution mass spectrometry and to a reduction in animal radiolabel absorption/distribution/metabolism/excretion studies. The changes induced by the MIST guidance are highlighted by six case studies included herein, reflecting different stages of implementation of the MIST guidance within the pharmaceutical industry. Copyright © 2018 by The American Society for Pharmacology and Experimental Therapeutics.

Quantitative Comparison and Metabolite Profiling of Saponins in Different Parts of the Root of Panax notoginseng

OpenAIRE

Wang, Jing-Rong; Yau, Lee-Fong; Gao, Wei-Na; Liu, Yong; Yick, Pui-Wing; Liu, Liang; Jiang, Zhi-Hong

2014-01-01

Although both rhizome and root of Panax notoginseng are officially utilized as notoginseng in ?Chinese Pharmacopoeia?, individual parts of the root were differently used in practice. To provide chemical evidence for the differentiated usage, quantitative comparison and metabolite profiling of different portions derived from the whole root, as well as commercial samples, were carried out, showing an overall higher content of saponins in rhizome, followed by main root, branch root, and fibrous ...

The first insight into the metabolite profiling of grapes from three Vitis vinifera L. cultivars of two controlled appellation (DOC) regions.

Science.gov (United States)

Teixeira, António; Martins, Viviana; Noronha, Henrique; Eiras-Dias, José; Gerós, Hernâni

2014-03-10

The characterization of the metabolites accumulated in the grapes of specific cultivars grown in different climates is of particular importance for viticulturists and enologists. In the present study, the metabolite profiling of grapes from the cultivars, Alvarinho, Arinto and Padeiro de Basto, of two Portuguese Controlled Denomination of Origin (DOC) regions (Vinho Verde and Lisboa) was investigated by gas chromatography-coupled time-of-flight mass spectrometry (GC-TOF-MS) and an amino acid analyzer. Primary metabolites, including sugars, organic acids and amino acids, and some secondary metabolites were identified. Tartaric and malic acids and free amino acids accumulated more in grapes from vines of the DOC region of Vinho Verde than DOC Lisboa, but a principal component analysis (PCA) plot showed that besides the DOC region, the grape cultivar also accounted for the variance in the relative abundance of metabolites. Grapes from the cultivar, Alvarinho, were particularly rich in malic acid and tartaric acids in both DOC regions, but sucrose accumulated more in the DOC region of Vinho Verde.

The First Insight into the Metabolite Profiling of Grapes from Three Vitis vinifera L. Cultivars of Two Controlled Appellation (DOC Regions

Directory of Open Access Journals (Sweden)

António Teixeira

2014-03-01

Full Text Available The characterization of the metabolites accumulated in the grapes of specific cultivars grown in different climates is of particular importance for viticulturists and enologists. In the present study, the metabolite profiling of grapes from the cultivars, Alvarinho, Arinto and Padeiro de Basto, of two Portuguese Controlled Denomination of Origin (DOC regions (Vinho Verde and Lisboa was investigated by gas chromatography-coupled time-of-flight mass spectrometry (GC-TOF-MS and an amino acid analyzer. Primary metabolites, including sugars, organic acids and amino acids, and some secondary metabolites were identified. Tartaric and malic acids and free amino acids accumulated more in grapes from vines of the DOC region of Vinho Verde than DOC Lisboa, but a principal component analysis (PCA plot showed that besides the DOC region, the grape cultivar also accounted for the variance in the relative abundance of metabolites. Grapes from the cultivar, Alvarinho, were particularly rich in malic acid and tartaric acids in both DOC regions, but sucrose accumulated more in the DOC region of Vinho Verde.

Application of Fourier-transform ion cyclotron resonance mass spectrometry to metabolic profiling and metabolite identification.

Science.gov (United States)

Ohta, Daisaku; Kanaya, Shigehiko; Suzuki, Hideyuki

2010-02-01

Metabolomics, as an essential part of genomics studies, intends holistic understanding of metabolic networks through simultaneous analysis of a myriad of both known and unknown metabolites occurring in living organisms. The initial stage of metabolomics was designed for the reproducible analyses of known metabolites based on their comparison to available authentic compounds. Such metabolomics platforms were mostly based on mass spectrometry (MS) technologies enabled by a combination of different ionization methods together with a variety of separation steps including LC, GC, and CE. Among these, Fourier-transform ion cyclotron resonance MS (FT-ICR/MS) is distinguished from other MS technologies by its ultrahigh resolution power in mass to charge ratio (m/z). The potential of FT-ICR/MS as a distinctive metabolomics tool has been demonstrated in nontargeted metabolic profiling and functional characterization of novel genes. Here, we discuss both the advantages and difficulties encountered in the FT-ICR/MS metabolomics studies.

Profiling of urinary amino-carboxylic metabolites by in-situ heptafluorobutyl chloroformate mediated sample preparation and gas chromatography-mass spectrometry

Czech Academy of Sciences Publication Activity Database

Hušek, Petr; Švagera, Z.; Hanzlíková, D.; Řimnáčová, Lucie; Zahradníčková, Helena; Opekarová, Iva; Šimek, Petr

2016-01-01

Roč. 1443, April 22 (2016), s. 211-232 ISSN 0021-9673 R&D Projects: GA ČR GA13-18509S Institutional support: RVO:60077344 Keywords : metabolite profiling * metabolomics * urine Subject RIV: CE - Biochemistry Impact factor: 3.981, year: 2016 http://www.sciencedirect.com/science/article/pii/S0021967316302692

Metabolite profiling of symbiont and host during thermal stress and bleaching in the coral Acropora aspera

Science.gov (United States)

Hillyer, Katie E.; Dias, Daniel A.; Lutz, Adrian; Wilkinson, Shaun P.; Roessner, Ute; Davy, Simon K.

2017-03-01

Rising seawater temperatures pose a significant threat to the persistence of coral reefs. Despite the importance of these systems, major gaps remain in our understanding of how thermal stress and bleaching affect the metabolic networks that underpin holobiont function. We applied gas chromatography-mass spectrometry (GC-MS) metabolomics to detect changes in the intracellular free metabolite pools (polar and semi-polar compounds) of in hospite dinoflagellate symbionts and their coral hosts (and any associated microorganisms) during early- and late-stage thermal bleaching (a reduction of approximately 50 and 70% in symbiont density, respectively). We detected characteristic changes to the metabolite profiles of each symbiotic partner associated with individual cellular responses to thermal, oxidative and osmotic stress, which progressed with the severity of bleaching. Alterations were also indicative of changes to energy-generating and biosynthesis pathways in both partners, with a shift to the increased catabolism of lipid stores. Specifically, in symbiont intracellular metabolite pools, we observed accumulations of multiple free fatty acids, plus the chloroplast-associated antioxidant alpha-tocopherol. In the host, we detected a decline in the abundance of pools of multiple carbohydrates, amino acids and intermediates, in addition to the antioxidant ascorbate. These findings further our understanding of the metabolic changes that occur to symbiont and host (and its associated microorganisms) during thermal bleaching. These findings also provide further insight into the largely undescribed roles of free metabolite pools in cellular homeostasis, signalling and acclimation to thermal stress in the cnidarian-dinoflagellate symbiosis.

The profiling of the metabolites of hirsutine in rat by ultra-high performance liquid chromatography coupled with linear ion trap Orbitrap mass spectrometry: An improved strategy for the systematic screening and identification of metabolites in multi-samples in vivo.

Science.gov (United States)

Wang, Jianwei; Qi, Peng; Hou, Jinjun; Shen, Yao; Yang, Min; Bi, Qirui; Deng, Yanping; Shi, Xiaojian; Feng, Ruihong; Feng, Zijin; Wu, Wanying; Guo, Dean

2017-02-05

Drug metabolites identification and construction of metabolic profile are meaningful work for the drug discovery and development. The great challenge during this process is the work of the structural clarification of possible metabolites in the complicated biological matrix, which often resulting in a huge amount data sets, especially in multi-samples in vivo. Analyzing these complex data manually is time-consuming and laborious. The object of this study was to develop a practical strategy for screening and identifying of metabolites from multiple biological samples efficiently. Using hirsutine (HTI), an active components of Uncaria rhynchophylla (Gouteng in Chinese) as a model and its plasma, urine, bile, feces and various tissues were analyzed with data processing software (Metwork), data mining tool (Progenesis QI), and HR-MS n data by ultra-high performance liquid chromatography/linear ion trap-Orbitrap mass spectrometry (U-HPLC/LTQ-Orbitrap-MS). A total of 67 metabolites of HTI in rat biological samples were tentatively identified with established library, and to our knowledge most of which were reported for the first time. The possible metabolic pathways were subsequently proposed, hydroxylation, dehydrogenation, oxidation, N-oxidation, hydrolysis, reduction and glucuronide conjugation were mainly involved according to metabolic profile. The result proved application of this improved strategy was efficient, rapid, and reliable for metabolic profiling of components in multiple biological samples and could significantly expand our understanding of metabolic situation of TCM in vivo. Copyright © 2016 Elsevier B.V. All rights reserved.

Secondary metabolite profiles and antifungal drug susceptibility of Aspergillus fumigatus and closely related species, Aspergillus lentulus, Aspergillus udagawae, and Aspergillus viridinutans.

Science.gov (United States)

Tamiya, Hiroyuki; Ochiai, Eri; Kikuchi, Kazuyo; Yahiro, Maki; Toyotome, Takahito; Watanabe, Akira; Yaguchi, Takashi; Kamei, Katsuhiko

2015-05-01

The incidence of Aspergillus infection has been increasing in the past few years. Also, new Aspergillus fumigatus-related species, namely Aspergillus lentulus, Aspergillus udagawae, and Aspergillus viridinutans, were shown to infect humans. These fungi exhibit marked morphological similarities to A. fumigatus, albeit with different clinical courses and antifungal drug susceptibilities. The present study used liquid chromatography/time-of-flight mass spectrometry to identify the secondary metabolites secreted as virulence factors by these Aspergillus species and compared their antifungal susceptibility. The metabolite profiles varied widely among A. fumigatus, A. lentulus, A. udagawae, and A. viridinutans, producing 27, 13, 8, and 11 substances, respectively. Among the mycotoxins, fumifungin, fumiquinazoline A/B and D, fumitremorgin B, gliotoxin, sphingofungins, pseurotins, and verruculogen were only found in A. fumigatus, whereas auranthine was only found in A. lentulus. The amount of gliotoxin, one of the most abundant mycotoxins in A. fumigatus, was negligible in these related species. In addition, they had decreased susceptibility to antifungal agents such as itraconazole and voriconazole, even though metabolites that were shared in the isolates showing higher minimum inhibitory concentrations than epidemiological cutoff values were not detected. These strikingly different secondary metabolite profiles may lead to the development of more discriminative identification protocols for such closely related Aspergillus species as well as improved treatment outcomes. Copyright © 2015 Japanese Society of Chemotherapy and The Japanese Association for Infectious Diseases. Published by Elsevier Ltd. All rights reserved.

Electron Density Profile Data Contains Virtual Height/Frequency Pairs from a Profile or Profiles (Composite Months) of Ionograms

Data.gov (United States)

National Oceanic and Atmospheric Administration, Department of Commerce — The Electron Density Profile, N(h), data set contains both individual profiles and composite months. The data consist of virtual height/frequency pairs from a...

Differences in metabolite profiles caused by pre-analytical blood processing procedures.

Science.gov (United States)

Nishiumi, Shin; Suzuki, Makoto; Kobayashi, Takashi; Yoshida, Masaru

2018-05-01

Recently, the use of metabolomic analysis of human serum and plasma for biomarker discovery and disease diagnosis in clinical studies has been increasing. The feasibility of using a metabolite biomarker for disease diagnosis is strongly dependent on the metabolite's stability during pre-analytical blood processing procedures, such as serum or plasma sampling and sample storage prior to centrifugation. However, the influence of blood processing procedures on the stability of metabolites has not been fully characterized. In the present study, we compared the levels of metabolites in matched human serum and plasma samples using gas chromatography coupled with mass spectrometry and liquid chromatography coupled with mass spectrometry. In addition, we evaluated the changes in plasma metabolite levels induced by storage at room temperature or at a cold temperature prior to centrifugation. As a result, it was found that 76 metabolites exhibited significant differences between their serum and plasma levels. Furthermore, the pre-centrifugation storage conditions significantly affected the plasma levels of 45 metabolites. These results highlight the importance of blood processing procedures during metabolome analysis, which should be considered during biomarker discovery and the subsequent use of biomarkers for disease diagnosis. Copyright © 2017 The Society for Biotechnology, Japan. Published by Elsevier B.V. All rights reserved.

Comprehensive Secondary Metabolite Profiling Toward Delineating the Solid and Submerged-State Fermentation of Aspergillus oryzae KCCM 12698

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Su Y. Son

2018-05-01

Full Text Available Aspergillus oryzae has been commonly used to make koji, meju, and soy sauce in traditional food fermentation industries. However, the metabolic behaviors of A. oryzae during fermentation in various culture environments are largely uncharacterized. Thus, we performed time resolved (0, 4, 8, 12, 16 day secondary metabolite profiling for A. oryzae KCCM 12698 cultivated on malt extract agar and broth (MEA and MEB under solid-state fermentation (SSF and submerged fermentation (SmF conditions using the ultrahigh performance liquid chromatography-linear trap quadrupole-ion trap-mass spectrometry (UHPLC-LTQ-IT-MS/MS followed by multivariate analyses. We observed the relatively higher proportions of coumarins and oxylipins in SSF, whereas the terpenoids were abundant in SmF. Moreover, we investigated the antimicrobial efficacy of metabolites that were extracted from SSF and SmF. The SSF extracts showed higher antimicrobial activities as compared to SmF, with higher production rates of bioactive secondary metabolites viz., ketone-citreoisocoumarin, pentahydroxy-anthraquinone, hexylitaconic acid, oxylipins, and saturated fatty acids. The current study provides the underpinnings of a metabolomic framework regarding the growth and bioactive compound production for A. oryzae under the primarily employed industrial cultivation states. Furthermore, the study holds the potentials for rapid screening and MS-characterization of metabolites helpful in determining the consumer safety implications of fermented foods involving Koji mold.

Observation of electron temperature profile in HL-1M tokamak

International Nuclear Information System (INIS)

Cao Jianyong; Xu Deming; Ding Xuantong

2000-01-01

The principle and method of the electron temperature measurement by means of electron cyclotron emission (ECE) have been described. Several results under different conditions on HL-1M tokamak have been given. The hollow profile of electron temperature appears in some stages, such as current rising, pellet injection and impurity concentration in the plasma centre. When the bias voltage is applied, the electron temperature profile become steeper. All of the phenomena are related with the transport in plasma centre

Metabolite profiles of rice cultivars containing bacterial blight-resistant genes are distinctive from susceptible rice

Institute of Scientific and Technical Information of China (English)

Jiao Wu; Haichuan Yu; Haofu Dai; Wenli Mei; Xin Huang; Shuifang Zhu; Ming Peng

2012-01-01

The metabolic changes of bacterial blight-resistant line C418/Xa23 generated by molecular marker-assisted selection (n =12),transgenic variety C418-Xa21 generated by using the Agrobacterium-mediated system (n =12),and progenitor cultivar C418 (n =12) were monitored using gas chromatography/mass spectrometry.The validation,discrimination,and establishment of correlative relationships between metabolite signals were performed by cluster analysis,principal component analysis,and partial least squares-discriminant analysis.Significant and unintended changes were observed in 154 components in C418/Xa23 and 48 components in C418-Xa21 compared with C418 (P ＜ 0.05,Fold change ＞ 2.0).The most significant decreases detected (P＜ 0.001) in both C418/Xa23 and C418-Xa21 were in three amino acids: glycine,tyrosine,and alanine,and four identified metabolites: malic acid,ferulic acid,succinic acid,and glycerol.Linoleic acid was increased specifically in C418/Xa23 which was derived from traditional breeding.This line,possessing a distinctive metabolite profile as a positive control,shows more differences vs.the parental than the transgenic line.Only succinic acid that falls outside the boundaries of natural variability between the two non-transgenic varieties C418 and C418/Xa23 should be further investigated with respect to safety or nutritional impact.

Metabolite Profiling and Transcript Analysis Reveal Specificities in the Response of a Berry Derived Cell Culture to Abiotic Stresses

Directory of Open Access Journals (Sweden)

Biruk eAyenew

2015-09-01

Full Text Available As climate changes, there is a need to understand the expected effects on viticulture. In nature, stresses exist in a combined manner, hampering the elucidation of the effect of individual cues on grape berry metabolism. Cell suspension culture originated from pea-size Gamy Red grape berry was used to harness metabolic response to high light (2500 µmol m-2s-1, high temperature (40 0C and their combination in comparison to 25 0C and 100 µmol m-2s-1 under controlled condition. When LC-MS and GC-MS based metabolite profiling was implemented and integrated with targeted RT-qPCR transcript analysis specific responses were observed to the different cues. High light enhanced polyphenol metabolism while high temperature and its combination with high light induced amino acid and organic acid metabolism with additional effect on polyphenols. The trend of increment in TCA cycle genes like ATCs, ACo1 and IDH in the combined treatment might support the observed increment in organic acids, GABA shunt, and their derivatives. The apparent phenylalanine reduction with polyphenol increment under high light suggests enhanced fueling of the precursor towards the downstream phenylpropanoid pathway. In the polyphenol metabolism, a differential pattern of expression of flavonoid 3’,5’ hydroxylase and flavonoid 3’ hydroxylase was observed under high light and combined cues which were accompanied by characteristic metabolite profiles. High temperature decreased glycosylated cyanidin and peonidin forms while the combined cues increased acetylated and coumarylated peonidin forms. Transcription factors regulating anthocyanin metabolism and their methylation, MYB, OMT, UFGT and DFR, were expressed differentially among the treatments, overall in agreement with the metabolite profiles. Taken together these data provide insights into the coordination of central and secondary metabolism in relation to multiple abiotic stresses.

Quantitative profiling of polar metabolites in herbal medicine injections for multivariate statistical evaluation based on independence principal component analysis.

Directory of Open Access Journals (Sweden)

Miaomiao Jiang

Full Text Available Botanical primary metabolites extensively exist in herbal medicine injections (HMIs, but often were ignored to control. With the limitation of bias towards hydrophilic substances, the primary metabolites with strong polarity, such as saccharides, amino acids and organic acids, are usually difficult to detect by the routinely applied reversed-phase chromatographic fingerprint technology. In this study, a proton nuclear magnetic resonance (1H NMR profiling method was developed for efficient identification and quantification of small polar molecules, mostly primary metabolites in HMIs. A commonly used medicine, Danhong injection (DHI, was employed as a model. With the developed method, 23 primary metabolites together with 7 polyphenolic acids were simultaneously identified, of which 13 metabolites with fully separated proton signals were quantified and employed for further multivariate quality control assay. The quantitative 1H NMR method was validated with good linearity, precision, repeatability, stability and accuracy. Based on independence principal component analysis (IPCA, the contents of 13 metabolites were characterized and dimensionally reduced into the first two independence principal components (IPCs. IPC1 and IPC2 were then used to calculate the upper control limits (with 99% confidence ellipsoids of χ2 and Hotelling T2 control charts. Through the constructed upper control limits, the proposed method was successfully applied to 36 batches of DHI to examine the out-of control sample with the perturbed levels of succinate, malonate, glucose, fructose, salvianic acid and protocatechuic aldehyde. The integrated strategy has provided a reliable approach to identify and quantify multiple polar metabolites of DHI in one fingerprinting spectrum, and it has also assisted in the establishment of IPCA models for the multivariate statistical evaluation of HMIs.

Equatorial bottom and topside electron density profiles and comparison with IRI

International Nuclear Information System (INIS)

Reinisch, B.W.; Huang, X.; Conway, J.; Komjathy, A.

2001-01-01

A new technique of estimating the ionospheric topside profile from the information contained in the groundbased ionograms is described. The electron density profile above the F2 layer peak is approximated by an α-Chapman function with a constant scale height that is derived from the bottomside profile shape near the F2 peak. The scale height is obtained from the bottomside profile by representing the latter in terms of α-Chapman functions with scale heights H(h) that vary as a function of height. The scale height at the layer peak is then used for the topside profile. The bottomside and topside electron contents is obtained by integrating the electron density from h=0 to hmF2 and from hmF2 to ∞. The ionogram derived electron content values for Jicamarca in 1998 are compared with the respective IRI values. (author)

Systematic evaluation of commercially available ultra-high performance liquid chromatography columns for drug metabolite profiling: optimization of chromatographic peak capacity.

Science.gov (United States)

Dubbelman, Anne-Charlotte; Cuyckens, Filip; Dillen, Lieve; Gross, Gerhard; Hankemeier, Thomas; Vreeken, Rob J

2014-12-29

The present study investigated the practical use of modern ultra-high performance liquid chromatography (UHPLC) separation techniques for drug metabolite profiling, aiming to develop a widely applicable, high-throughput, easy-to-use chromatographic method, with a high chromatographic resolution to accommodate simultaneous qualitative and quantitative analysis of small-molecule drugs and metabolites in biological matrices. To this end, first the UHPLC system volume and variance were evaluated. Then, a mixture of 17 drugs and various metabolites (molecular mass of 151-749Da, logP of -1.04 to 6.7), was injected on six sub-2μm particle columns. Five newest generation core shell technology columns were compared and tested against one column packed with porous particles. Two aqueous (pH 2.7 and 6.8) and two organic mobile phases were evaluated, first with the same flow and temperature and subsequently at each column's individual limit of temperature and pressure. The results demonstrated that pre-column dead volume had negligible influence on the peak capacity and shape. In contrast, a decrease in post-column volume of 57% resulted in a substantial (47%) increase in median peak capacity and significantly improved peak shape. When the various combinations of stationary and mobile phases were used at the same flow rate (0.5mL/min) and temperature (45°C), limited differences were observed between the median peak capacities, with a maximum of 26%. At higher flow though (up to 0.9mL/min), a maximum difference of almost 40% in median peak capacity was found between columns. The finally selected combination of solid-core particle column and mobile phase composition was chosen for its selectivity, peak capacity, wide applicability and peak shape. The developed method was applied to rat hepatocyte samples incubated with the drug buspirone and demonstrated to provide a similar chromatographic resolution, but a 6 times higher signal-to-noise ratio than a more traditional UHPLC

An HPLC-MS characterization of the changes in sweet orange leaf metabolite profile following infection by the bacterial pathogen Candidatus Liberibacter asiaticus.

Science.gov (United States)

Hijaz, Faraj M; Manthey, John A; Folimonova, Svetlana Y; Davis, Craig L; Jones, Shelley E; Reyes-De-Corcuera, José I

2013-01-01

Huanglongbing (HLB) presumably caused by Candidatus Liberibacter asiaticus (CLas) threatens the commercial U.S. citrus crop of an annual value of $3 billion. The earliest shift in metabolite profiles of leaves from greenhouse-grown sweet orange trees infected with Clas, and of healthy leaves, was characterized by HPLC-MS concurrently with PCR testing for the presence of Clas bacteria and observation of disease symptoms. Twenty, 8-month-old 'Valencia' and 'Hamlin' trees were grafted with budwood from PCR-positive HLB source trees. Five graft-inoculated trees of each variety and three control trees were sampled biweekly and analyzed by HPLC-MS and PCR. Thirteen weeks after inoculation, Clas was detected in newly growing flushes in 33% and 55% of the inoculated 'Hamlin' and 'Valencia' trees, respectively. Inoculated trees remained asymptomatic in the first 20 weeks, but developed symptoms 30 weeks after grafting. No significant differences in the leaf metabolite profiles were detected in Clas-infected trees 23 weeks after inoculation. However, 27 weeks after inoculation, differences in metabolite profiles between control leaves and those of Clas-infected trees were evident. Affected compounds were identified with authentic standards or structurally classified by their UV and mass spectra. Included among these compounds are flavonoid glycosides, polymethoxylated flavones, and hydroxycinnamates. Four structurally related hydroxycinnamate compounds increased more than 10-fold in leaves from 'Hamlin' and 'Valencia' sweet orange trees in response to Clas infection. Possible roles of these hydroxycinnamates as plant defense compounds against the Clas infection are discussed.

Electron density profile in multilayer systems

International Nuclear Information System (INIS)

Toekesi, K.

2004-01-01

Complete text of publication follows. Electron energy loss spectroscopy (EELS) has been used extensively to study the multilayer systems, where the thickness of layers are in the nanometer range. These studies has received considerable attention because of its technological interest, for example in the nanotechnology. On the most fundamental level, its importance is derived from the basic physics that is involved. One key quantities of interest is the response of a many-body system to an external perturbation: How act and how modify the interface between the solid-solid or solid-vacuum the excitations in the solid and in the vicinity of the interfaces. In this work, as a starting point of such investigations we calculated the electron density profile for multilayer systems. Our approach employs the time-dependent density functional theory (TDDFT), that is, the solution of a time-dependent Schroedinger equation in which the potential and forces are determined selfconsistently from the dynamics governed by the Schroedinger equation. We treat the problem in TDDFT at the level of the local-density approximation (LDA). Later, the comparison of experimentally obtained loss functions and the theory, based on our TDDFT calculations can provide deeper understanding of surface physics. We performed the calculations for half-infinite samples characterized by r s =1.642 and r s =1.997. We also performed the calculations for double layer systems. The substrate was characterized by r s =1.997 and the coverage by r s =1.642. Fig. 1. shows the obtained electron density profile in LDA approximation. Because of the sharp cutoff of electronic wave vectors at the Fermi surface, the densities in the interior exhibit slowly decaying Friedel oscillations. To highlight the Friedel oscillation we enlarged the electron density profile in Fig. 1a. and Fig. 1b. The work was supported by the Hungarian Scientific Research Found: OTKA No. T038016, the grant 'Bolyai' from the Hungarian Academy of

Influence of different proteolytic strains of Streptococcus thermophilus in co-culture with Lactobacillus delbrueckii subsp. bulgaricus on the metabolite profile of set-yoghurt.

Science.gov (United States)

Settachaimongkon, Sarn; Nout, M J Robert; Antunes Fernandes, Elsa C; Hettinga, Kasper A; Vervoort, Jacques M; van Hooijdonk, Toon C M; Zwietering, Marcel H; Smid, Eddy J; van Valenberg, Hein J F

2014-05-02

Proto-cooperation between Streptococcus thermophilus and Lactobacillus delbrueckii subsp. bulgaricus is one of the key factors that determine the fermentation process and final quality of yoghurt. In this study, the interaction between different proteolytic strains of S. thermophilus and L. delbrueckii subsp. bulgaricus was investigated in terms of microbial growth, acidification and changes in the biochemical composition of milk during set-yoghurt fermentation. A complementary metabolomics approach was applied for global characterization of volatile and non-volatile polar metabolite profiles of yoghurt associated with proteolytic activity of the individual strains in the starter cultures. The results demonstrated that only non-proteolytic S. thermophilus (Prt-) strain performed proto-cooperation with L. delbrueckii subsp. bulgaricus. The proto-cooperation resulted in significant higher populations of the two species, faster milk acidification, significant abundance of aroma volatiles and non-volatile metabolites desirable for a good organoleptic quality of yoghurt. Headspace SPME-GC/MS and (1)H NMR resulted in the identification of 35 volatiles and 43 non-volatile polar metabolites, respectively. Furthermore, multivariate statistical analysis allows discriminating set-yoghurts fermented by different types of starter cultures according to their metabolite profiles. Our finding underlines that selection of suitable strain combinations in yoghurt starters is important for achieving the best technological performance regarding the quality of product. Copyright © 2014 Elsevier B.V. All rights reserved.

Analysis of Total Electron Content and Electron Density Profile during Different Geomagnetic Storms

Science.gov (United States)

Chapagain, N. P.; Rana, B.; Adhikari, B.

2017-12-01

Total Electron content (TEC) and electron density are the key parameters in the mitigation of ionospheric effects on radio communication system. Detail study of the TEC and electron density variations has been carried out during geomagnetic storms, with longitude and latitude, for four different locations: (13˚N -17˚N, 88˚E -98˚E), (30˚N-50˚N, 120˚W -95˚W), (29˚S-26˚S, 167˚W-163˚W,) and (60˚S-45˚S, 120˚W-105˚W) using the Gravity Recovery and Climate Experiment (GRACE) satellite observations. In order to find the geomagnetic activity, the solar wind parameters such as north-south component of inter planetary magnetic field (Bz), plasma drift velocity (Vsw), flow pressure (nPa), AE, Dst and Kp indices were obtained from Operating Mission as Nodes on the Internet (OMNI) web system. The data for geomagnetic indices have been correlated with the TEC and electron density for four different events of geomagnetic storms on 6 April 2008, 27 March 2008, 4 September 2008, and 11 October 2008. The result illustrates that the observed TEC and electron density profile significantly vary with longitudes and latitudes. This study illustrates that the values of TEC and the vertical electron density profile are influenced by the solar wind parameters associated with solar activities. The peak values of electron density and TEC increase as the geomagnetic storms become stronger. Similarly, the electron density profile varies with altitudes, which peaks around the altitude range of about 250- 350 km, depending on the strength of geomagnetic storms. The results clearly show that the peak electron density shifted to higher altitude (from about 250 km to 350 km) as the geomagnetic disturbances becomes stronger.

Profil Hematologi dan Status Metabolit Darah Domba Garut yang Diberi Pakan Limbah Tauge pada Pagi atau Sore Hari (BLOOD HAEMATOLOGICAL PROFILE AND METABOLITE STATUS OF GARUT LAMB FED DIETS MUNG BEAN SPROUT WASTE IN THE MORNING OR EVENING

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Sri Rahayu

2017-04-01

Full Text Available The aim of this study was to evaluate the effect of diet containing mung bean sprout waste (MBSW and feeding times on the hematological profiles and metabolite status of garut lambs. Experimental design used in this study was a factorial randomized block design with two factors of diet and two feeding times. Two factors of diets were 60% concentrate 1+40% natural grass and 60% concentrate 2+40% MBSW. Feeding times were in the morning (6:00-7:00 am or the evening (5:00-6:00 pm. The animals were reared in individual cages and fed with 5% DM/kg body weight/day. The hematological profiles of the goat were examined and analyzed with Anova. The results showed the treatment of rations significant effect on blood glucose, whereas feeding time very significant to glucose, erythrocytes and hemoglobin, and the interaction of both treatments significantly affect hemoglobin, hematocrit, and glucose level. Meanwhile,leukocytes, neutrophils, lymphocytes, neutrophils/lymphocyte ratio (N/L, urea-N, and blood cholesterol were not affected by the treatments and their interactions. But overall the number of erythrocytes 8.72-12.78x106/mm3, hemoglobin 7.6-10.02 g/dL, leukocytes 8.94-12.27x103/mm3, neutrophils 33.00-52.20%, lymphocytes 38.80-52.40%, N/L 0.78-1.66, glucose 41.94-54.24 mg/dL, urea-N 29.91-35.87 mg/dL, and blood cholesterol 24.57-30.28 mg/dL. These results suggest that diets containing 40% MBSW together with a morning or an evening feeding time did not cause disturbances in haematological profile and blood metabolite status of garut lamb. ABSTRAK Penelitian ini bertujuan untuk mengevaluasi efek ransum mengandung hijauan limbah tauge dan waktu pemberian yang berbeda terhadap profil hematologi dan status metabolit darah domba garut. Materi penelitian berupa 20 ekor domba garut berumur 6-7 bulan (bobot badan 15,42 ± 2,42 kg dipelihara selama tiga bulan dan dikandangkan secara individu serta diberi pakan sebanyak 5% bahan kering/kg berat badan

Electron cyclotron heating for current profile control of non-circular plasmas

International Nuclear Information System (INIS)

Chan, V.S.; Davidson, R.; Guest, G.; Hacker, M.; Miller, L.

1981-01-01

Electron Cyclotron Heating (ECH) offers a promising approach to modifying the radial profiles of electron temperature and plasma current in tokamaks to increase the ideal MHD beta limits and permit experimental access to particular noncircular cross-section tokamaks that cannot be achieved with the peaked current profiles characteristic of ohmically heated tokamaks. We use a one-and-one-half-dimensional, time-dependent transport model that incorporates a self-consistent model of electron cyclotron power absorption to study the temporal evolution of electron temperature and plasma current profiles and the resulting noncircular equilibria. Startup scenarios for high-beta dees and doublets are investigated with this transport modeling

Dhurrin metabolism in the developing grain of Sorghum bicolor (L.) Moench investigated by metabolite profiling and novel clustering analyses of time-resolved transcriptomic data

DEFF Research Database (Denmark)

Nielsen, Lasse Janniche; Stuart, Peter; Pičmanová, Martina

2016-01-01

Background: The important cereal crop Sorghum bicolor (L.) Moench biosynthesize and accumulate the defensive compound dhurrin during development. Previous work has suggested multiple roles for the compound including a function as nitrogen storage/buffer. Crucial for this function is the endogenous...... turnover of dhurrin for which putative pathways have been suggested but not confirmed. Results: In this study, the biosynthesis and endogenous turnover of dhurrin in the developing sorghum grain was studied by metabolite profiling and time-resolved transcriptome analyses. Dhurrin was found to accumulate...... analyses coupled with metabolite profiling, identified gene candidates involved in proanthocyanidin biosynthesis in sorghum. Conclusions: The results presented in this article reveal the existence of two endogenous dhurrin turnover pathways in sorghum, identify genes putatively involved...

Liquid Chromatography/Mass Spectrometry Reveals the Effect of Lactobacillus Treatment on the Faecal Metabolite Profile of Rats with Chronic Renal Failure.

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Wu, Bin; Jiang, Hongli; He, Quan; Wang, Meng; Xue, Jinhong; Liu, Hua; Shi, Kehui; Wei, Meng; Liang, Shanshan; Zhang, Liwen

2017-01-01

Chronic kidney disease is accompanied by changes in the gut microbiome and by an increase in the number of gut pathogenic bacteria. The aim of this study was to investigate the difference of the faecal metabolic profiles in rats with uremia, and to determine whether the altered metabolites in the rats with uremia can be restored by Lactobacillus. Thirty rats were randomly divided into 3 groups: sham, uremia and uremia + probiotic (UP) groups. The rats in uremia and UP groups were prepared through surgical renal mass 5/6 ablation. The rats in the UP group received Lactobacillus LB (1 ml, 109 CFU/ml) through gavage every day for 4 weeks. The rats were fed with a standard diet. Faecal samples were analysed through ultra performance liquid chromatography/mass spectrometry. Statistical analyses were performed using MetaboAnalyst and MATLAB. A total of 99, 324 and 177 significantly different ion peaks were selected between sham and uremia groups; sham and UP groups; and uremia and UP groups, respectively. In the 3 groups, 35 significantly altered metabolites were identified; of the 35 metabolites, 27 initially increased and then decreased; by contrast, 8 metabolites initially decreased and then increased. The 35 metabolites were subjected to pathway analysis in MetaboAnalyst. Faecal metabolites were significantly altered in rats with uremia; these changes were partially reversed by Lactobacillus. © 2016 S. Karger AG, Basel.

Profiling contents of water-soluble metabolites and mineral nutrients to evaluate the effects of pesticides and organic and chemical fertilizers on tomato fruit quality.

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Watanabe, Masami; Ohta, Yuko; Licang, Sun; Motoyama, Naoki; Kikuchi, Jun

2015-02-15

In this study, the contents of water-soluble metabolites and mineral nutrients were measured in tomatoes cultured using organic and chemical fertilizers, with or without pesticides. Mineral nutrients and water-soluble metabolites were determined by inductively coupled plasma-atomic emission spectrometry and (1)H nuclear magnetic resonance spectrometry, respectively, and results were analysed by principal components analysis (PCA). The mineral nutrient and water-soluble metabolite profiles differed between organic and chemical fertilizer applications, which accounted for 88.0% and 55.4%, respectively, of the variation. (1)H-(13)C-hetero-nuclear single quantum coherence experiments identified aliphatic protons that contributed to the discrimination of PCA. Pesticide application had little effect on mineral nutrient content (except Fe and P), but affected the correlation between mineral nutrients and metabolites. Differences in the content of mineral nutrients and water-soluble metabolites resulting from different fertilizer and pesticide applications probably affect tomato quality. Copyright © 2014 Elsevier Ltd. All rights reserved.

Metabolite Profiling of Feces and Serum in Hemodialysis Patients and the Effect of Medicinal Charcoal Tablets.

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Liu, Sixiu; Liang, Shanshan; Liu, Hua; Chen, Lei; Sun, Lingshuang; Wei, Meng; Jiang, Hongli; Wang, Jing

2018-05-22

Recently, the colon has been recognized as an important source of various uremic toxins in patients with end stage renal disease. Medicinal charcoal tablets are an oral adsorbent that are widely used in patients with chronic kidney disease in China to remove creatinine and urea from the colon. A parallel fecal and serum metabolomics study was performed to determine comprehensive metabolic profiles of patients receiving hemodialysis (HD). The effects of medicinal charcoal tablets on the fecal and serum metabolomes of HD patients were also investigated. Ultra-performance liquid chromatography/mass spectrometry was used to investigate the fecal and serum metabolic profiles of 20 healthy controls and 31 HD patients before and after taking medicinal charcoal tablets for 3 months. There were distinct metabolic variations between the HD patients and healthy controls both in the feces and serum according to multivariate data analysis. Metabolic disturbances of alanine, aspartate and glutamate metabolism, arginine and proline metabolism figured prominently in the serum. However, in the feces, alterations of tryptophan metabolism, lysine degradation and beta-alanine metabolism were pronounced, and the levels of several amino acids (leucine, phenylalanine, lysine, histidine, methionine, tyrosine, and tryptophan) were increased dramatically. Nineteen fecal metabolites and 21 serum metabolites were also identified as biomarkers that contributed to the metabolic differences. Additionally, medicinal charcoal treatment generally enabled the serum and fecal metabolomes of the HD patients to draw close to those of the control subjects, especially the serum metabolic profile. Parallel fecal and serum metabolomics uncovered the systematic metabolic variations of HD patients, especially disturbances in amino acid metabolism in the colon. Medicinal charcoal tablets had an impact on the serum and fecal metabolomes of HD patients, but their exact effects still need to be studied further

Metabolite Profiling of 14 Wuyi Rock Tea Cultivars Using UPLC-QTOF MS and UPLC-QqQ MS Combined with Chemometrics

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Si Chen

2018-01-01

Full Text Available Wuyi Rock tea, well-recognized for rich flavor and long-lasting fragrance, is a premium subcategory of oolong tea mainly produced in Wuyi Mountain and nearby regions of China. The quality of tea is mainly determined by the chemical constituents in the tea leaves. However, this remains underexplored for Wuyi Rock tea cultivars. In this study, we investigated the leaf metabolite profiles of 14 major Wuyi Rock tea cultivars grown in the same producing region using UPLC-QTOF MS and UPLC-QqQ MS with data processing via principal component analysis and cluster analysis. Relative quantitation of 49 major metabolites including flavan-3-ols, proanthocyanidins, flavonol glycosides, flavone glycosides, flavonone glycosides, phenolic acid derivatives, hydrolysable tannins, alkaloids and amino acids revealed clear variations between tea cultivars. In particular, catechins, kaempferol and quercetin derivatives were key metabolites responsible for cultivar discrimination. Information on the varietal differences in the levels of bioactive/functional metabolites, such as methylated catechins, flavonol glycosides and theanine, offers valuable insights to further explore the nutritional values and sensory qualities of Wuyi Rock tea. It also provides potential markers for tea plant fingerprinting and cultivar identification.

Compton profiles by inelastic ion-electron scattering

International Nuclear Information System (INIS)

Boeckl, H.; Bell, F.

1983-01-01

It is shown that Compton profiles (CP) can be measured by inelastic ion-electron scattering. Within the impulse approximation the binary-encounter peak (BEP) reflects the CP of the target atom whereas the electron-loss peak (ELP) is given by projectile CP's. Evaluation of experimental data reveals that inelastic ion-electron scattering might be a promising method to supply inelastic electron or photon scattering for the determination of target CP's. The measurement of projectile CP's is unique to ion scattering since one gains knowledge about wave-function effects because of the high excitation degree of fast heavy-ion projectiles

Metabolite profiling of somatic embryos of Cyclamen persicum in comparison to zygotic embryos, endosperm and testa

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Traud eWinkelmann

2015-08-01

Full Text Available Somatic embryogenesis has been shown to be an efficient in vitro plant regeneration system for many crops such as the important ornamental plant Cyclamen persicum, for which this regeneration pathway of somatic embryogenesis is of interest for the vegetative propagation of parental lines as well as elite plants. However, somatic embryogenesis is not commercially used in many crops due to several unsolved problems, such as malformations, asynchronous development, deficiencies in maturation and germination of somatic embryos. In contrast, zygotic embryos in seeds develop and germinate without abnormalities in most cases. Instead of time-consuming and labor-intensive experiments involving tests of different in vitro culture conditions and plant growth regulator supplements, we follow a more directed approach. Zygotic embryos served as a reference and were compared to somatic embryos in metabolomic analyses allowing the future optimization of the in vitro system. The aims of this study were to detect differences in the metabolite profiles of torpedo stage somatic and zygotic embryos of C. persicum. Moreover, major metabolites in endosperm and testa were identified and quantified.Two sets of extracts of two to four biological replicates each were analyzed. In total 52 metabolites were identified and quantified in the different tissues. One of the most significant differences between somatic and zygotic embryos was that the proline concentration in the zygotic embryos was about 40 times higher than that found in somatic embryos. Epicatechin, a scavenger for reactive oxygen species, was found in highest abundance in the testa. Sucrose, the most abundant metabolite was detected in significantly higher concentrations in zygotic embryos. Also, a yet unknown trisaccharide, was significantly enriched in zygotic embryos.

Influence of Different Drying Treatments and Extraction Solvents on the Metabolite Profile and Nitric Oxide Inhibitory Activity of Ajwa Dates.

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Abdul-Hamid, Nur Ashikin; Abas, Faridah; Ismail, Intan Safinar; Shaari, Khozirah; Lajis, Nordin H

2015-11-01

This study aimed to examine the variation in the metabolite profiles and nitric oxide (NO) inhibitory activity of Ajwa dates that were subjected to 2 drying treatments and different extraction solvents. (1)H NMR coupled with multivariate data analysis was employed. A Griess assay was used to determine the inhibition of the production of NO in RAW 264.7 cells treated with LPS and interferon-γ. The oven dried (OD) samples demonstrated the absence of asparagine and ascorbic acid as compared to the freeze dried (FD) dates. The principal component analysis showed distinct clusters between the OD and FD dates by the second principal component. In respect of extraction solvents, chloroform extracts can be distinguished by the absence of arginine, glycine and asparagine compared to the methanol and 50% methanol extracts. The chloroform extracts can be clearly distinguished from the methanol and 50% methanol extracts by first principal component. Meanwhile, the loading score plot of partial least squares analysis suggested that beta glucose, alpha glucose, choline, ascorbic acid and glycine were among the metabolites that were contributing to higher biological activity displayed by FD and methanol extracts of Ajwa. The results highlight an alternative method of metabolomics approach for determination of the metabolites that contribute to NO inhibitory activity. The association between metabolite profiles and nitric oxide (NO) inhibitory activity of the various extracts of Ajwa dates was evaluated by utilizing partial least squares (PLS) model. The validated PLS model can be employed to predict the NO inhibitory activity of new samples of date fruits based on their NMR spectra which was important for assessing fruit quality. The information gained might be used as guidance for quality control, nutritional values and as a basis for the preparation of any food supplements for human health that employs date palm fruit as the raw material. © 2015 Institute of Food

Metagenomic analysis and metabolite profiling of deep-sea sediments from the Gulf of Mexico following the Deepwater Horizon oil spill

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Nikole Elizabeth Kimes

2013-03-01

Full Text Available Marine subsurface environments, such as deep-sea sediments, house abundant and diverse microbial communities that are believed to influence large-scale geochemical processes. These processes include the biotransformation and mineralization of numerous petroleum constituents. Thus, microbial communities in the Gulf of Mexico are thought to be responsible for the intrinsic bioremediation of crude oil released by the Deepwater Horizon (DWH oil spill. While hydrocarbon contamination is known to enrich for aerobic, oil-degrading bacteria in deep-seawater habitats, relatively little is known about the response of communities in deep-sea sediments, where low oxygen levels may hinder such a response. Here, we examined the hypothesis that increased hydrocarbon exposure results in an altered sediment microbial community structure that reflects the prospects for oil biodegradation under the prevailing conditions. We explore this hypothesis using metagenomic analysis and metabolite profiling of deep-sea sediment samples following the DWH oil spill. The presence of aerobic microbial communities and associated functional genes was consistent among all samples, whereas, a greater number of Deltaproteobacteria and anaerobic functional genes were found in sediments closest to the DWH blowout site. Metabolite profiling also revealed a greater number of putative metabolites in sediments surrounding the blowout zone relative to a background site located 127 km away. The mass spectral analysis of the putative metabolites revealed that alkylsuccinates remained below detection levels, but a homologous series of benzylsuccinates (with carbon chain lengths from 5 to 10 could be detected. Our findings suggest that increased exposure to hydrocarbons enriches for Deltaproteobacteria, which are known to be capable of anaerobic hydrocarbon metabolism. We also provide evidence for an active microbial community metabolizing aromatic hydrocarbons in deep-sea sediments of the

Quantitative determination of five metabolites of aspirin by UHPLC-MS/MS coupled with enzymatic reaction and its application to evaluate the effects of aspirin dosage on the metabolic profile.

Science.gov (United States)

Li, Jian-Ping; Guo, Jian-Ming; Shang, Er-Xin; Zhu, Zhen-Hua; Liu, Yang; Zhao, Bu-Chang; Zhao, Jing; Tang, Zhi-Shu; Duan, Jin-Ao

2017-05-10

Acetylsalicylic acid (Aspirin, ASA) is a famous drug for cardiovascular diseases in recent years. Effects of ASA dosage on the metabolic profile have not been fully understood. The purpose of our study is to establish a rapid and reliable method to quantify ASA metabolites in biological matrices, especially for glucuronide metabolites whose standards are not commercially available. Then we applied this method to evaluate the effects of ASA dosage on the metabolic and excretion profile of ASA metabolites in rat urine. Salicylic acid (SA), gentisic acid (GA) and salicyluric acid (SUA) were determined directly by UHPLC-MS/MS, while salicyl phenolic glucuronide (SAPG) and salicyluric acid phenolic glucuronide (SUAPG) were quantified indirectly by measuring the released SA and SUA from SAPG and SUAPG after β-glucuronidase digestion. SUA and SUAPG were the major metabolites of ASA in rat urine 24h after ASA administration, which accounted for 50% (SUA) and 26% (SUAPG). When ASA dosage was increased, the contributions dropped to 32% and 18%, respectively. The excretion of other three metabolites (GA, SA and SAPG) however showed remarkable increases by 16%, 6% and 4%, respectively. In addition, SUA and SUAPG were mainly excreted in the time period of 12-24h, while GA was excreted in the earlier time periods (0-4h and 4-8h). SA was mainly excreted in the time period of 0-4h and 12-24h. And the excretion of SAPG was equally distributed in the four time periods. We went further to show that the excretion of five metabolites in rat urine was delayed when ASA dosage was increased. In conclusion, we have developed a rapid and sensitive method to determine the five ASA metabolites (SA, GA, SUA, SAPG and SUAPG) in rat urine. We showed that ASA dosage could significantly influence the metabolic and excretion profile of ASA metabolites in rat urine. Copyright © 2016 Elsevier B.V. All rights reserved.

Gas-Chromatography Mass-Spectrometry (GC-MS Based Metabolite Profiling Reveals Mannitol as a Major Storage Carbohydrate in the Coccolithophorid Alga Emiliania huxleyi

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Alisdair R. Fernie

2013-03-01

Full Text Available Algae are divergent organisms having a wide variety of evolutional histories. Although most of them share photosynthetic activity, their pathways of primary carbon metabolism are rather diverse among species. Here we developed a method for gas chromatography-mass spectroscopy (GC-MS based metabolite profiling for the coccolithophorid alga Emiliania huxleyi, which is one of the most abundant microalgae in the ocean, in order to gain an overview of the pathway of primary metabolism within this alga. Following method optimization, twenty-six metabolites could be detected by this method. Whilst most proteogenic amino acids were detected, no peaks corresponding to malate and fumarate were found. The metabolite profile of E. huxleyi was, however, characterized by a prominent accumulation of mannitol reaching in excess of 14 nmol 106 cells−1. Similarly, the accumulation of the 13C label during short term H13CO3− feeding revealed a massive redistribution of label into mannitol as well as rapid but saturating label accumulation into glucose and several amino acids including aspartate, glycine and serine. These results provide support to previous work suggesting that this species adopts C3 photosynthesis and that mannitol functions as a carbon store in E. huxleyi.

Profiling of phytohormones and their major metabolites in rice using binary solid-phase extraction and liquid chromatography-triple quadrupole mass spectrometry.

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Cao, Zhao-Yun; Sun, Li-Hua; Mou, Ren-Xiang; Zhang, Lin-Ping; Lin, Xiao-Yan; Zhu, Zhi-Wei; Chen, Ming-Xue

2016-06-17

A high-throughput method was developed using liquid chromatography-triple quadrupole mass spectrometry (LC-MS/MS) for the profiling and quantification of 43 phytohormones and their major metabolites, including auxins, abscisic acid, jasmonic acid, salicylic acid, cytokinins and gibberellins in a single sample extract. Considerable matrix effects (MEs) were observed (with most ME values in the range of 29%-84%, but maximum MEs of more than 115%, even up to 206%, existed) in sample extracts for most of the compounds studied. The application of the proposed binary solid-phase extraction using polymer anion and polymer cation exchange resins, was performed to purify 25 acidic and 18 alkaline phytohormones and their major metabolites prior to the LC-MS/MS analysis, which markedly reduced the MEs to acceptable levels, with ME values in the range of ±15%. Moreover, all of the isomers of cytokinins and their metabolites were fully separated on a sub-2μm particle C18 reverse-phase column with the optimized mobile phase consisting of methanol and 5mM ammonium formate. The method showed good linearity for all 43 analytes with regression coefficients (R(2))>0.991. Limits of detection ranged from 0.19 to 7.57 fmol for auxin, gibberellins, abscisic acid and their metabolites, 29.7 fmol for jasmonic acid, 18.1 fmol for salicylic acid, and from 0.03 to 0.31 fmol for cytokinins and their metabolites. The mean recoveries for all of the analytes were from 70.7 to 118.5%, and the inter-day precisions (n=6) were less than 18.7%, with intra-day precisions (n=6) within 25.4%. Finally, 20 compounds were successfully quantified in rice sample profiles using the proposed method, which will greatly facilitate the understanding of hormone-related regulatory networks that influence rice growth and development. To our knowledge, there are limited reports that measure this level of phytohormone species in rice samples using a single analysis. Copyright © 2016 Elsevier B.V. All rights reserved.

Electronics Technology. Tech Prep Competency Profile.

Science.gov (United States)

Lakeland Tech Prep Consortium, Kirtland, OH.

This tech prep competency profile covers the occupation of electronics technician. Section 1 provides the occupation definition. Section 2 lists development committee members. Section 3 provides the leveling codes--abbreviations for grade level, (by the end of grade 12, by the end of associate degree), academic codes (communications, math, or…

Metabolite profiling, antioxidant, and α-glucosidase inhibitory activities of germinated rice: nuclear-magnetic-resonance-based metabolomics study

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Phaiwan Pramai

2018-01-01

Full Text Available In an attempt to profile the metabolites of three different varieties of germinated rice, specifically black (GBR, red, and white rice, a 1H-nuclear-magnetic-resonance-based metabolomics approach was conducted. Multivariate data analysis was applied to discriminate between the three different varieties using a partial least squares discriminant analysis (PLS-DA model. The PLS model was used to evaluate the relationship between chemicals and biological activities of germinated rice. The PLS-DA score plot exhibited a noticeable separation between the three rice varieties into three clusters by PC1 and PC2. The PLS model indicated that α-linolenic acid, γ-oryzanol, α-tocopherol, γ-aminobutyric acid, 3-hydroxybutyric acid, fumaric acid, fatty acids, threonine, tryptophan, and vanillic acid were significantly correlated with the higher bioactivities demonstrated by GBR that was extracted in 100% ethanol. Subsequently, the proposed biosynthetic pathway analysis revealed that the increased quantities of secondary metabolites found in GBR may contribute to its nutritional value and health benefits.

Metabolite Profiles of Diabetes Incidence and Intervention Response in the Diabetes Prevention Program

Science.gov (United States)

Ma, Yong; Clish, Clary; Florez, Jose C.; Wang, Thomas J.; Gerszten, Robert E.

2016-01-01

Identifying novel biomarkers of type 2 diabetes risk may improve prediction and prevention among individuals at high risk of the disease and elucidate new biological pathways relevant to diabetes development. We performed plasma metabolite profiling in the Diabetes Prevention Program (DPP), a completed trial that randomized high-risk individuals to lifestyle, metformin, or placebo interventions. Previously reported markers, branched-chain and aromatic amino acids and glutamine/glutamate, were associated with incident diabetes (P diabetes, and increases in betaine at 2 years were also associated with lower diabetes incidence (P = 0.01). Our findings indicate betaine is a marker of diabetes risk among high-risk individuals both at baseline and during preventive interventions and they complement animal models demonstrating a direct role for betaine in modulating metabolic health. PMID:26861782

Fast electron current density profile and diffusion studies during LHCD in PBX-M

International Nuclear Information System (INIS)

Jones, S.E.; Kesner, J.; Luckhardt, S.; Paoletti, F.

1993-08-01

Successful current profile control experiments using lower hybrid current drive (LCHD) clearly require knowledge of (1) the location of the driven fast electrons and (2) the ability to maintain that location from spreading due to radial diffusion. These issues can be addressed by examining the data from the hard x-ray camera on PBX-M, a unique diagnostic producing two-dimensional, time resolved tangential images of fast electron bremsstrahlung. Using modeling, these line-of-sight images are inverted to extract a radial fast electron current density profile. We note that ''hollow'' profiles have been observed, indicative of off-axis current drive. These profiles can then be used to calculate an upper bound for an effective fast electron diffusion constant: assuming an extremely radially narrow lower hybrid absorption profile and a transport model based on Rax and Moreau, a model fast electron current density profile is calculated and compared to the experimentally derived profile. The model diffusion constant is adjusted until a good match is found. Applied to steady-state quiescent modes on PBX-M, we obtain an upper limit for an effective diffusion constant of about D*=1.1 m 2 /sec

Effect of Acinetobacter sp on metalaxyl degradation and metabolite profile of potato seedlings (Solanum tuberosum L. alpha variety.

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Fabiola G Zuno-Floriano

Full Text Available One of the most serious diseases in potato cultivars is caused by the pathogen Phytophthora infestans, which affects leaves, stems and tubers. Metalaxyl is a fungicide that protects potato plants from Phytophthora infestans. In Mexico, farmers apply metalaxyl 35 times during the cycle of potato production and the last application is typically 15 days before harvest. There are no records related to the presence of metalaxyl in potato tubers in Mexico. In the present study, we evaluated the effect of Acinetobacter sp on metalaxyl degradation in potato seedlings. The effect of bacteria and metalaxyl on the growth of potato seedlings was also evaluated. A metabolite profile analysis was conducted to determine potential molecular biomarkers produced by potato seedlings in the presence of Acinetobacter sp and metalaxyl. Metalaxyl did not affect the growth of potato seedlings. However, Acinetobacter sp strongly affected the growth of inoculated seedlings, as confirmed by plant length and plant fresh weights which were lower in inoculated potato seedlings (40% and 27%, respectively compared to the controls. Acinetobacter sp also affected root formation. Inoculated potato seedlings showed a decrease in root formation compared to the controls. LC-MS/MS analysis of metalaxyl residues in potato seedlings suggests that Acinetobacter sp did not degrade metalaxyl. GC-TOF-MS platform was used in metabolic profiling studies. Statistical data analysis and metabolic pathway analysis allowed suggesting the alteration of metabolic pathways by both Acinetobacter sp infection and metalaxyl treatment. Several hundred metabolites were detected, 137 metabolites were identified and 15 metabolic markers were suggested based on statistical change significance found with PLS-DA analysis. These results are important for better understanding the interactions of putative endophytic bacteria and pesticides on plants and their possible effects on plant metabolism.

Profile of plasma and urine metabolites after the intake of almond [Prunus dulcis (Mill.) D.A. Webb] polyphenols in humans.

Science.gov (United States)

Urpi-Sarda, Mireia; Garrido, Ignacio; Monagas, María; Gómez-Cordovés, Carmen; Medina-Remón, Alexander; Andres-Lacueva, Cristina; Bartolomé, Begoña

2009-11-11

Nut skins are considered to be a rich source of polyphenols and may be partially responsible for the numerous health effects associated with nut consumption. However, more bioavailability studies of nut skin polyphenols are needed to understand the health effects derived from nut consumption. The aim of the present study was to determine the profiles of both phase II and microbial-derived phenolic metabolites in plasma and urine samples before and after the intake of almond skin polyphenols by healthy human subjects (n = 2). Glucuronide, O-methyl glucuronide, sulfate, and O-methyl sulfate derivatives of (epi)catechin, as well as the glucuronide conjugates of naringenin and glucuronide and sulfate conjugates of isorhamnetin, were detected in plasma and urine samples after consumption of almond skin polyphenols. The main microbial-derived metabolites of flavanols, such as 5-(dihydroxyphenyl)-gamma-valerolactone and 5-(hydroxymethoxyphenyl)-gamma-valerolactone, were also detected in their glucuronide and sulfate forms. In addition, numerous metabolites derived from further microbial degradation of hydroxyphenylvalerolactones, including hydroxyphenylpropionic, hydroxyphenylacetic, hydroxycinnamic, hydroxybenzoic, and hydroxyhippuric acids, registered major changes in urine after the consumption of almond skin polyphenols. The urinary excretion of these microbial metabolites was estimated to account for a larger proportion of the total polyphenol ingested than phase II metabolites of (epi)catechin, indicating the important role of intestinal bacteria in the metabolism of highly polymerized almond skin polyphenols. To the authors' knowledge this study constitutes the most complete report of the absorption of almond skin polyphenols in humans.

High-performance liquid chromatography and inductively coupled plasma mass spectrometry (HPLC-ICP-MS) for the analysis of xenobiotic metabolites in rat urine: application to the metabolites of 4-bromoaniline.

Science.gov (United States)

Nicholson, J K; Lindon, J C; Scarfe, G; Wilson, I D; Abou-Shakra, F; Castro-Perez, J; Eaton, A; Preece, S

2000-02-01

The use of HPLC-ICP-MS for the profiling and quantification of the metabolites of 4-bromoaniline following reversed-phase gradient chromatography is demonstrated. In the 0-8 h post dose sample, which contained the highest concentrations of compound-related material, it was possible to detect at least 16 metabolites of the compound. The methodology described offers the possibility of obtaining metabolite profiles and quantification for drugs and other xenobiotics in biological fluids and excreta without the requirement for radiolabelled tracers.

Dissection of Trichoderma longibrachiatum-induced defense in onion (Allium cepa L.) against Fusarium oxysporum f. sp. cepa by target metabolite profiling.

Science.gov (United States)

Abdelrahman, Mostafa; Abdel-Motaal, Fatma; El-Sayed, Magdi; Jogaiah, Sudisha; Shigyo, Masayoshi; Ito, Shin-Ichi; Tran, Lam-Son Phan

2016-05-01

Trichoderma spp. are versatile opportunistic plant symbionts that can cause substantial changes in the metabolism of host plants, thereby increasing plant growth and activating plant defense to various diseases. Target metabolite profiling approach was selected to demonstrate that Trichoderma longibrachiatum isolated from desert soil can confer beneficial agronomic traits to onion and induce defense mechanism against Fusarium oxysporum f. sp. cepa (FOC), through triggering a number of primary and secondary metabolite pathways. Onion seeds primed with Trichoderma T1 strain displayed early seedling emergence and enhanced growth compared with Trichoderma T2-treatment and untreated control. Therefore, T1 was selected for further investigations under greenhouse conditions, which revealed remarkable improvement in the onion bulb growth parameters and resistance against FOC. The metabolite platform of T1-primed onion (T1) and T1-primed onion challenged with FOC (T1+FOC) displayed significant accumulation of 25 abiotic and biotic stress-responsive metabolites, representing carbohydrate, phenylpropanoid and sulfur assimilation metabolic pathways. In addition, T1- and T1+FOC-treated onion plants showed discrete antioxidant capacity against 1,1-diphenyl-2-picrylhydrazyl (DPPH) compared with control. Our findings demonstrated the contribution of T. longibrachiatum to the accumulation of key metabolites, which subsequently leads to the improvement of onion growth, as well as its resistance to oxidative stress and FOC. Copyright © 2016 Elsevier Ireland Ltd. All rights reserved.

A High-Resolution LC-MS-Based Secondary Metabolite Fingerprint Database of Marine Bacteria

KAUST Repository

Lu, Liang

2014-10-09

© 2014 Macmillan Publishers Limited. All rights reserved. Marine bacteria are the most widely distributed organisms in the ocean environment and produce a wide variety of secondary metabolites. However, traditional screening for bioactive natural compounds is greatly hindered by the lack of a systematic way of cataloguing the chemical profiles of bacterial strains found in nature. Here we present a chemical fingerprint database of marine bacteria based on their secondary metabolite profiles, acquired by high-resolution LC-MS. Till now, 1,430 bacterial strains spanning 168 known species collected from different marine environments were cultured and profiled. Using this database, we demonstrated that secondary metabolite profile similarity is approximately, but not always, correlated with taxonomical similarity. We also validated the ability of this database to find species-specific metabolites, as well as to discover known bioactive compounds from previously unknown sources. An online interface to this database, as well as the accompanying software, is provided freely for the community to use.

A High-Resolution LC-MS-Based Secondary Metabolite Fingerprint Database of Marine Bacteria

KAUST Repository

Lu, Liang; Wang, Jijie; Xu, Ying; Wang, Kailing; Hu, Yingwei; Tian, Renmao; Yang, Bo; Lai, Qiliang; Li, Yongxin; Zhang, Weipeng; Shao, Zongze; Lam, Henry; Qian, Pei-Yuan

2014-01-01

© 2014 Macmillan Publishers Limited. All rights reserved. Marine bacteria are the most widely distributed organisms in the ocean environment and produce a wide variety of secondary metabolites. However, traditional screening for bioactive natural compounds is greatly hindered by the lack of a systematic way of cataloguing the chemical profiles of bacterial strains found in nature. Here we present a chemical fingerprint database of marine bacteria based on their secondary metabolite profiles, acquired by high-resolution LC-MS. Till now, 1,430 bacterial strains spanning 168 known species collected from different marine environments were cultured and profiled. Using this database, we demonstrated that secondary metabolite profile similarity is approximately, but not always, correlated with taxonomical similarity. We also validated the ability of this database to find species-specific metabolites, as well as to discover known bioactive compounds from previously unknown sources. An online interface to this database, as well as the accompanying software, is provided freely for the community to use.

Improved profiling of estrogen metabolites by orbitrap LC/MS

Science.gov (United States)

Li, Xingnan; Franke, Adrian A.

2015-01-01

Estrogen metabolites are important biomarkers to evaluate cancer risks and metabolic diseases. Due to their low physiological levels, a sensitive and accurate method is required, especially for the quantitation of unconjugated forms of endogenous steroids and their metabolites in humans. Here, we evaluated various derivatives of estrogens for improved analysis by orbitrap LC/MS in human serum samples. A new chemical derivatization reagent was applied modifying phenolic steroids to form 1-methylimidazole-2-sulfonyl adducts. The method significantly improves the sensitivity 2–100 fold by full scan MS and targeted selected ion monitoring MS over other derivatization methods including, dansyl, picolinoyl, and pyridine-3-sulfonyl products. PMID:25543003

Production of Secondary Metabolites in Extreme Environments: Food- and Airborne Wallemia spp. Produce Toxic Metabolites at Hypersaline Conditions

DEFF Research Database (Denmark)

Jančič, Sašo; Frisvad, Jens Christian; Kocev, Dragi

2016-01-01

the genome data analysis of W. mellicola (previously W. sebi sensu lato) and W. ichthyophaga revealed a low number of secondary metabolites clusters, a substantial number of secondary metabolites were detected at different conditions. Machine learning analysis of the obtained dataset showed that NaCl has...... of salt or sugar. In relation to food safety, the effect of high salt and sugar concentrations on the production of secondary metabolites by this toxigenic fungus was investigated. The secondary metabolite profiles of 30 strains of the listed species were examined using general growth media, known...... to support the production of secondary metabolites, supplemented with different concentrations of NaCl, glucose and MgCl2. In more than two hundred extracts approximately one hundred different compounds were detected using high-performance liquid chromatography-diode array detection (HPLC-DAD). Although...

Profiling and identification of (-)-epicatechin metabolites in rats using ultra-high performance liquid chromatography coupled with linear trap-Orbitrap mass spectrometer.

Science.gov (United States)

Shang, Zhanpeng; Wang, Fei; Dai, Shengyun; Lu, Jianqiu; Wu, Xiaodan; Zhang, Jiayu

2017-08-01

(-)-Epicatechin (EC), an optical antipode of (+)-catechin (C), possesses many potential significant health benefits. However, the in vivo metabolic pathway of EC has not been clarified yet. In this study, an efficient strategy based on ultra-high performance liquid chromatography coupled with a linear ion trap-Orbitrap mass spectrometer was developed to profile and characterize EC metabolites in rat urine, faeces, plasma, and various tissues. Meanwhile, post-acquisition data-mining methods including high-resolution extracted ion chromatogram (HREIC), multiple mass defect filters (MMDFs), and diagnostic product ions (DPIs) were utilized to screen and identify EC metabolites from HR-ESI-MS 1 to ESI-MS n stage. Finally, a total of 67 metabolites (including parent drug) were tentatively identified based on standard substances, chromatographic retention times, accurate mass measurement, and relevant drug biotransformation knowledge. The results demonstrated that EC underwent multiple in vivo metabolic reactions including methylation, dehydration, hydrogenation, glucosylation, sulfonation, glucuronidation, ring-cleavage, and their composite reactions. Among them, methylation, dehydration, glucosylation, and their composite reactions were observed only occurring on EC when compared with C. Meanwhile, the distribution of these detected metabolites in various tissues including heart, liver, spleen, lung, kidney, and brain were respectively studied. The results demonstrated that liver and kidney were the most important organs for EC and its metabolites elimination. In conclusion, the newly discovered EC metabolites significantly expanded the understanding on its pharmacological effects and built the foundation for further toxicity and safety studies. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

Steroid receptor profiling of vinclozolin and its primary metabolites

International Nuclear Information System (INIS)

Molina-Molina, Jose-Manuel; Hillenweck, Anne; Jouanin, Isabelle; Zalko, Daniel; Cravedi, Jean-Pierre; Fernandez, Mariana-Fatima; Pillon, Arnaud; Nicolas, Jean-Claude; Olea, Nicolas; Balaguer, Patrick

2006-01-01

Several pesticides and fungicides commonly used to control agricultural and indoor pests are highly suspected to display endocrine-disrupting effects in animals and humans. Endocrine disruption is mainly caused by the interference of chemicals at the level of steroid receptors: it is now well known that many of these chemicals can display estrogenic effects and/or anti-androgenic effects, but much less is known about the interaction of these compounds with other steroid receptors. Vinclozolin, a dicarboximide fungicide, like its primary metabolites 2-[[(3,5-dichlorophenyl)-carbamoyl]oxy]-2-methyl-3-butenoic acid (M1), and 3',5'-dichloro-2-hydroxy-2-methylbut-3-enanilide (M2), is known to bind androgen receptor (AR). Although vinclozolin and its metabolites were characterized as anti-androgens, relatively little is known about their effects on the function of the progesterone (PR), glucocorticoid (GR), mineralocorticoid (MR) or estrogen receptors (ERα and ERβ). Objectives of the study were to determine the ability of vinclozolin and its two primary metabolites to activate AR, PR, GR, MR and ER. For this purpose, we used reporter cell lines bearing luciferase gene under the control of wild type or chimeric Gal4 fusion AR, PR, GR, MR or ERs. We confirmed that all three were antagonists for AR, whereas only M2 was found a partial agonist. Interestingly, M2 was also a PR, GR and MR antagonist (MR >> PR > GR) while vinclozolin was an MR and PR antagonist. Vinclozolin, M1 and M2 were agonists for both ERs with a lower affinity for ERβ. Although the potencies of the fungicide and its metabolites are low when compared to natural ligands, their ability to act via more than one mechanism and the potential for additive or synergistic effect must be taken into consideration in the risk assessment process

Steroid receptor profiling of vinclozolin and its primary metabolites.

Science.gov (United States)

Molina-Molina, José-Manuel; Hillenweck, Anne; Jouanin, Isabelle; Zalko, Daniel; Cravedi, Jean-Pierre; Fernández, Mariana-Fátima; Pillon, Arnaud; Nicolas, Jean-Claude; Olea, Nicolás; Balaguer, Patrick

2006-10-01

Several pesticides and fungicides commonly used to control agricultural and indoor pests are highly suspected to display endocrine-disrupting effects in animals and humans. Endocrine disruption is mainly caused by the interference of chemicals at the level of steroid receptors: it is now well known that many of these chemicals can display estrogenic effects and/or anti-androgenic effects, but much less is known about the interaction of these compounds with other steroid receptors. Vinclozolin, a dicarboximide fungicide, like its primary metabolites 2-[[(3,5-dichlorophenyl)-carbamoyl]oxy]-2-methyl-3-butenoic acid (M1), and 3',5'-dichloro-2-hydroxy-2-methylbut-3-enanilide (M2), is known to bind androgen receptor (AR). Although vinclozolin and its metabolites were characterized as anti-androgens, relatively little is known about their effects on the function of the progesterone (PR), glucocorticoid (GR), mineralocorticoid (MR) or estrogen receptors (ERalpha and ERbeta). Objectives of the study were to determine the ability of vinclozolin and its two primary metabolites to activate AR, PR, GR, MR and ER. For this purpose, we used reporter cell lines bearing luciferase gene under the control of wild type or chimeric Gal4 fusion AR, PR, GR, MR or ERs. We confirmed that all three were antagonists for AR, whereas only M2 was found a partial agonist. Interestingly, M2 was also a PR, GR and MR antagonist (MR>PR>GR) while vinclozolin was an MR and PR antagonist. Vinclozolin, M1 and M2 were agonists for both ERs with a lower affinity for ERbeta. Although the potencies of the fungicide and its metabolites are low when compared to natural ligands, their ability to act via more than one mechanism and the potential for additive or synergistic effect must be taken into consideration in the risk assessment process.

Enantioselective semi-preparative HPLC separation of PCB metabolites and their absolute structures determined by electronic and vibrational circular dichroism

Energy Technology Data Exchange (ETDEWEB)

Tuan, H.P.; Larsson, C.; Huehnerfuss, H. [Hamburg Univ. (Germany). Inst. fuer Organische Chemie; Hoffmann, F.; Froeba, M. [Giessen Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Bergmann, Aa. [Stockholm Univ. (Sweden). Dept. of Environmental Chemistry

2004-09-15

The present paper represents a first result of an ongoing systematic study of atropisomeric methylsulfonyl, methylthionyl, hydroxy, and methoxy metabolites of environmentally most relevant PCBs. This involves semi-preparative enantioselective HPLC separation to obtain pure atropisomers from synthesized PCB metabolite standards, their configuration estimation using the electronic circular dichroism (UV-CD) method and the determination / confirmation of these absolute configurations applying the combined vibrational circular dichroism (VCD) / ab initio approach. The following substances have been investigated: 4-HO-, 4-MeO-, 4-MeS-, 4-MeSO2-, 3-MeS- and 3-MeSO{sub 2}-CB149.

Volatile metabolites profiling of a Chinese mangrove endophytic ...

African Journals Online (AJOL)

Pestalotiopsis JCM2A4, an endophytic fungus originally isolated from leaves of the Chinese mangrove plant Rhizophora mucronata, produces a mixture of volatile metabolites. As determined by gas chromatography and gas chromatography/mass spectrometry (GC/GC-MS), 18 compounds representing all of the hexane ...

An Electron-Beam Profile Monitor Using Fresnel Zone Plates

International Nuclear Information System (INIS)

Nakamura, Norio; Sakai, Hiroshi; Iida, Kensuke; Shinoe, Kenji; Takaki, Hiroyuki; Fujisawa, Masami; Hayano, Hitoshi; Muto, Toshiya; Nomura, Masaharu; Kamiya, Yukihide; Koseki, Tadashi; Amemiya, Yoshiyuki; Aoki, Nobutada; Nakayama, Koichi

2004-01-01

We have developed a beam profile monitor using two Fresnel zone plates (FZPs) at the KEK-ATF (Accelerator Test Facility) damping ring to measure small electron-beam sizes for low-emittance synchrotron radiation sources. The monitor has a structure of an X-ray microscope, where two FZPs constitute an X-ray imaging optics. In the monitor system, the synchrotron radiation from the electron beam at the bending magnet is monochromatized to 3.235-keV X-rays by a crystal monochromator and the transverse electron-beam image is twenty-times magnified by the two FZPs and detected on an X-ray CCD camera. This monitor has the following advantages: (1) high spatial resolution, (2) non-destructive measurement, (3) real-time monitoring, and (4) direct electron-beam imaging. With the beam profile monitor, we have succeeded in obtaining a clear electron-beam image and measuring the extremely small beam size less than 10 μm. The measured magnification of the imaging optics was in good agreement with the design value

Responses to water stress of gas exchange and metabolites in Eucalyptus and Acacia spp.

Science.gov (United States)

Warren, Charles R; Aranda, Ismael; Cano, F Javier

2011-10-01

Studies of water stress commonly examine either gas exchange or leaf metabolites, and many fail to quantify the concentration of CO₂ in the chloroplasts (C(c)). We redress these limitations by quantifying C(c) from discrimination against ¹³CO₂ and using gas chromatography-mass spectrometry (GC-MS) for leaf metabolite profiling. Five Eucalyptus and two Acacia species from semi-arid to mesic habitats were subjected to a 2 month water stress treatment (Ψ(pre-dawn) = -1.7 to -2.3 MPa). Carbohydrates dominated the leaf metabolite profiles of species from dry areas, whereas organic acids dominated the metabolite profiles of species from wet areas. Water stress caused large decreases in photosynthesis and C(c), increases in 17-33 metabolites and decreases in 0-9 metabolites. In most species, fructose, glucose and sucrose made major contributions to osmotic adjustment. In Acacia, significant osmotic adjustment was also caused by increases in pinitol, pipecolic acid and trans-4-hydroxypipecolic acid. There were also increases in low-abundance metabolites (e.g. proline and erythritol), and metabolites that are indicative of stress-induced changes in metabolism [e.g. γ-aminobutyric acid (GABA) shunt, photorespiration, phenylpropanoid pathway]. The response of gas exchange to water stress and rewatering is rather consistent among species originating from mesic to semi-arid habitats, and the general response of metabolites to water stress is rather similar, although the specific metabolites involved may vary. © 2011 Blackwell Publishing Ltd.

Volatile metabolites profiling of a Chinese mangrove endophytic ...

African Journals Online (AJOL)

ufuoma

plant Rhizophora mucronata, produces a mixture of volatile metabolites. As determined ... screened using 2,2'-diphenyl-b-picrylhydrazyl (DPPH) free radical scavenging method. This is the ... night prior to autoclaving, two flasks) at room temperature under ... stand at room temperature for 30 min in the dark and absorbance.

Estimation of caffeine intake from analysis of caffeine metabolites in wastewater

DEFF Research Database (Denmark)

Gracia-Lor, Emma; Rousis, Nikolaos I.; Zuccato, Ettore

2017-01-01

with the human urinary excretion profile. A good match was found for 1,7-dimethyluric acid, an exclusive caffeine metabolite, suggesting that might be a suitable biomarker in wastewater for assessing population-level caffeine consumption. A correction factor was developed considering the percentage of excretion......Caffeine metabolites in wastewater were investigated as potential biomarkers for assessing caffeine intake in a population. The main human urinary metabolites of caffeine were measured in the urban wastewater of ten European cities and the metabolic profiles in wastewater were compared...... of this metabolite in humans, according to published pharmacokinetic studies. Daily caffeine intake estimated from wastewater analysis was compared with the average daily intake calculated from the average amount of coffee consumed by country per capita. Good agreement was found in some cities but further...

Effects of Organic and Conventional Crop Nutrition on Profiles of Polar Metabolites in Grain of Wheat.

Science.gov (United States)

Shewry, Peter; Rakszegi, Marianna; Lovegrove, Alison; Amos, Dominic; Corol, Delia-Irina; Tawfike, Ahmed; Mikó, Péter; Ward, Jane L

2018-05-16

The profiles of polar metabolites were determined in wholemeal flours of grain from the Broadbalk wheat experiment and from plants grown under organic and low-input systems to study the effects of nutrition on composition. The Broadbalk samples showed increased amino acids, acetate, and choline and decreased fructose and succinate with increasing nitrogen fertilization. Samples receiving farm yard manure had similar grain nitrogen to those receiving 96 kg of N/ha but had higher contents of amino acids, sugars, and organic acids. A comparison of the profiles of grain from organic and low-input systems showed only partial separation, with clear effects of climate and agronomy. However, supervised multivariate analysis showed that the low-input samples had higher contents of many amino acids, raffinose, glucose, organic acids, and choline and lower sucrose, fructose, and glycine. Consequently, although differences between organic and conventional grain occur, these cannot be used to confirm sample identity.

Urinary Metabolite Profiling Offers Potential for Differentiation of Liver-Kidney Yin Deficiency and Dampness-Heat Internal Smoldering Syndromes in Posthepatitis B Cirrhosis Patients

Directory of Open Access Journals (Sweden)

Xiaoning Wang

2015-01-01

Full Text Available Zheng is the basic theory and essence of traditional Chinese medicine (TCM in diagnosing diseases. However, there are no biological evidences to support TCM Zheng differentiation. In this study we elucidated the biological alteration of cirrhosis with TCM “Liver-Kidney Yin Deficiency (YX” or “Dampness-Heat Internal Smoldering (SR” Zheng and the potential of urine metabonomics in TCM Zheng differentiation. Differential metabolites contributing to the intergroup variation between healthy controls and liver cirrhosis patients were investigated, respectively, and mainly participated in energy metabolism, gut microbiota metabolism, oxidative stress, and bile acid metabolism. Three metabolites, aconitate, citrate, and 2-pentendioate, altered significantly in YX Zheng only, representing the abnormal energy metabolism. Contrarily, hippurate and 4-pyridinecarboxylate altered significantly in SR Zheng only, representing the abnormalities of gut microbiota metabolism. Moreover, there were significant differences between two TCM Zhengs in three metabolites, glycoursodeoxycholate, cortolone-3-glucuronide, and L-aspartyl-4-phosphate, among all differential metabolites. Metabonomic profiling, as a powerful approach, provides support to the understanding of biological mechanisms of TCM Zheng stratification. The altered urinary metabolites constitute a panel of reliable biological evidence for TCM Zheng differentiation in patients with posthepatitis B cirrhosis and may be used for the potential biomarkers of TCM Zheng stratification.

Metabolome and proteome profiling of complex I deficiency induced by rotenone.

Science.gov (United States)

Gielisch, Ina; Meierhofer, David

2015-01-02

Complex I (CI; NADH dehydrogenase) deficiency causes mitochondrial diseases, including Leigh syndrome. A variety of clinical symptoms of CI deficiency are known, including neurodegeneration. Here, we report an integrative study combining liquid chromatography-mass spectrometry (LC-MS)-based metabolome and proteome profiling in CI deficient HeLa cells. We report a rapid LC-MS-based method for the relative quantification of targeted metabolome profiling with an additional layer of confidence by applying multiple reaction monitoring (MRM) ion ratios for further identity confirmation and robustness. The proteome was analyzed by label-free quantification (LFQ). More than 6000 protein groups were identified. Pathway and network analyses revealed that the respiratory chain was highly deregulated, with metabolites such as FMN, FAD, NAD(+), and ADP, direct players of the OXPHOS system, and metabolites of the TCA cycle decreased up to 100-fold. Synthesis of functional iron-sulfur clusters, which are of central importance for the electron transfer chain, and degradation products like bilirubin were also significantly reduced. Glutathione metabolism on the pathway level, as well as individual metabolite components such as NADPH, glutathione (GSH), and oxidized glutathione (GSSG), was downregulated. Overall, metabolome and proteome profiles in CI deficient cells correlated well, supporting our integrated approach.

Correlation-based network analysis of metabolite and enzyme profiles reveals a role of citrate biosynthesis in modulating N and C metabolism in zea mays

Science.gov (United States)

To investigate the natural variability of leaf metabolism and enzymatic activity in a maize inbred population, statistical and network analyses were employed on metabolite and enzyme profiles. The test of coefficient of variation showed that sugars and amino acids displayed opposite trends in their ...

A unique automation platform for measuring low level radioactivity in metabolite identification studies.

Directory of Open Access Journals (Sweden)

Joel Krauser

Full Text Available Generation and interpretation of biotransformation data on drugs, i.e. identification of physiologically relevant metabolites, defining metabolic pathways and elucidation of metabolite structures, have become increasingly important to the drug development process. Profiling using (14C or (3H radiolabel is defined as the chromatographic separation and quantification of drug-related material in a given biological sample derived from an in vitro, preclinical in vivo or clinical study. Metabolite profiling is a very time intensive activity, particularly for preclinical in vivo or clinical studies which have defined limitations on radiation burden and exposure levels. A clear gap exists for certain studies which do not require specialized high volume automation technologies, yet these studies would still clearly benefit from automation. Use of radiolabeled compounds in preclinical and clinical ADME studies, specifically for metabolite profiling and identification are a very good example. The current lack of automation for measuring low level radioactivity in metabolite profiling requires substantial capacity, personal attention and resources from laboratory scientists. To help address these challenges and improve efficiency, we have innovated, developed and implemented a novel and flexible automation platform that integrates a robotic plate handling platform, HPLC or UPLC system, mass spectrometer and an automated fraction collector.

A Unique Automation Platform for Measuring Low Level Radioactivity in Metabolite Identification Studies

Science.gov (United States)

Krauser, Joel; Walles, Markus; Wolf, Thierry; Graf, Daniel; Swart, Piet

2012-01-01

Generation and interpretation of biotransformation data on drugs, i.e. identification of physiologically relevant metabolites, defining metabolic pathways and elucidation of metabolite structures, have become increasingly important to the drug development process. Profiling using 14C or 3H radiolabel is defined as the chromatographic separation and quantification of drug-related material in a given biological sample derived from an in vitro, preclinical in vivo or clinical study. Metabolite profiling is a very time intensive activity, particularly for preclinical in vivo or clinical studies which have defined limitations on radiation burden and exposure levels. A clear gap exists for certain studies which do not require specialized high volume automation technologies, yet these studies would still clearly benefit from automation. Use of radiolabeled compounds in preclinical and clinical ADME studies, specifically for metabolite profiling and identification are a very good example. The current lack of automation for measuring low level radioactivity in metabolite profiling requires substantial capacity, personal attention and resources from laboratory scientists. To help address these challenges and improve efficiency, we have innovated, developed and implemented a novel and flexible automation platform that integrates a robotic plate handling platform, HPLC or UPLC system, mass spectrometer and an automated fraction collector. PMID:22723932

Metabolite profiling approach reveals the interface of primary and secondary metabolism in colored cauliflowers (Brassica oleracea L. ssp. botrytis).

Science.gov (United States)

Park, Soo-Yun; Lim, Sun-Hyung; Ha, Sun-Hwa; Yeo, Yunsoo; Park, Woo Tae; Kwon, Do Yeon; Park, Sang Un; Kim, Jae Kwang

2013-07-17

In the present study, carotenoids, anthocyanins, and phenolic acids of cauliflowers ( Brassica oleracea L. ssp. botrytis) with various colored florets (white, yellow, green, and purple) were characterized to determine their phytochemical diversity. Additionally, 48 metabolites comprising amino acids, organic acids, sugars, and sugar alcohols were identified using gas chromatography-time-of-flight mass spectrometry (GC-TOFMS). Carotenoid content was considerably higher in green cauliflower; anthocyanins were detected only in purple cauliflower. Phenolic acids were higher in both green and purple cauliflower. Results of partial least-squares discriminant, Pearson correlation, and hierarchical clustering analyses showed that green cauliflower is distinct on the basis of the high levels of amino acids and clusters derived from common or closely related biochemical pathways. These results suggest that GC-TOFMS-based metabolite profiling, combined with chemometrics, is a useful tool for determining phenotypic variation and identifying metabolic networks connecting primary and secondary metabolism.

Influence of an imperfect energy profile on a seeded free electron laser performance

Directory of Open Access Journals (Sweden)

Botao Jia

2010-06-01

Full Text Available A single-pass high-gain x-ray free electron laser (FEL calls for a high quality electron bunch. In particular, for a seeded FEL amplifier and for a harmonic generation FEL, the electron bunch initial energy profile uniformity is crucial for generating an FEL with a narrow bandwidth. After the acceleration, compression, and transportation, the electron bunch energy profile entering the undulator can acquire temporal nonuniformity. We study the influence of the electron bunch initial energy profile nonuniformity on the FEL performance. Intrinsically, for a harmonic generation FEL, the harmonic generation FEL in the final radiator starts with an electron bunch having energy modulation acquired in the previous stages, due to the FEL interaction at those FEL wavelengths and their harmonics. The influence of this electron bunch energy nonuniformity on the harmonic generation FEL in the final radiator is then studied.

Electron momentum density and Compton profile by a semi-empirical approach

Science.gov (United States)

Aguiar, Julio C.; Mitnik, Darío; Di Rocco, Héctor O.

2015-08-01

Here we propose a semi-empirical approach to describe with good accuracy the electron momentum densities and Compton profiles for a wide range of pure crystalline metals. In the present approach, we use an experimental Compton profile to fit an analytical expression for the momentum densities of the valence electrons. This expression is similar to a Fermi-Dirac distribution function with two parameters, one of which coincides with the ground state kinetic energy of the free-electron gas and the other resembles the electron-electron interaction energy. In the proposed scheme conduction electrons are neither completely free nor completely bound to the atomic nucleus. This procedure allows us to include correlation effects. We tested the approach for all metals with Z=3-50 and showed the results for three representative elements: Li, Be and Al from high-resolution experiments.

Urine and Serum Metabolite Profiling of Rats Fed a High-Fat Diet and the Anti-Obesity Effects of Caffeine Consumption

Directory of Open Access Journals (Sweden)

Hyang Yeon Kim

2015-02-01

Full Text Available In this study, we investigated the clinical changes induced by a high fat diet (HFD and caffeine consumption in a rat model. The mean body weight of the HFD with caffeine (HFDC-fed rat was decreased compared to that of the HFD-fed rat without caffeine. The levels of cholesterol, triglycerides (TGs, and free fatty acid, as well as the size of adipose tissue altered by HFD, were improved by caffeine consumption. To investigate the metabolites that affected the change of the clinical factors, the urine and serum of rats fed a normal diet (ND, HFD, and HFDC were analyzed using ultra performance liquid chromatography quadruple time-of-flight mass spectrometry (UPLC-Q-TOF-MS, gas chromatography (GC-TOF-MS, and linear trap quadruple mass spectrometry (LTQ-XL-MS combined with multivariate analysis. A total of 68 and 52 metabolites were found to be different in urine and serum, respectively. After being fed caffeine, some glucuronide-conjugated compounds, lysoPCs, CEs, DGs, TGs, taurine, and hippuric acid were altered compared to the HFD group. In this study, caffeine might potentially inhibit HFD-induced obesity and we suggest possible biomarker candidates using MS-based metabolite profiling.

A guide to the identification of metabolites in NMR-based metabonomics/metabolomics experiments.

Science.gov (United States)

Dona, Anthony C; Kyriakides, Michael; Scott, Flora; Shephard, Elizabeth A; Varshavi, Dorsa; Veselkov, Kirill; Everett, Jeremy R

2016-01-01

Metabonomics/metabolomics is an important science for the understanding of biological systems and the prediction of their behaviour, through the profiling of metabolites. Two technologies are routinely used in order to analyse metabolite profiles in biological fluids: nuclear magnetic resonance (NMR) spectroscopy and mass spectrometry (MS), the latter typically with hyphenation to a chromatography system such as liquid chromatography (LC), in a configuration known as LC-MS. With both NMR and MS-based detection technologies, the identification of the metabolites in the biological sample remains a significant obstacle and bottleneck. This article provides guidance on methods for metabolite identification in biological fluids using NMR spectroscopy, and is illustrated with examples from recent studies on mice.

A guide to the identification of metabolites in NMR-based metabonomics/metabolomics experiments

Directory of Open Access Journals (Sweden)

Anthony C. Dona

2016-01-01

Full Text Available Metabonomics/metabolomics is an important science for the understanding of biological systems and the prediction of their behaviour, through the profiling of metabolites. Two technologies are routinely used in order to analyse metabolite profiles in biological fluids: nuclear magnetic resonance (NMR spectroscopy and mass spectrometry (MS, the latter typically with hyphenation to a chromatography system such as liquid chromatography (LC, in a configuration known as LC–MS. With both NMR and MS-based detection technologies, the identification of the metabolites in the biological sample remains a significant obstacle and bottleneck. This article provides guidance on methods for metabolite identification in biological fluids using NMR spectroscopy, and is illustrated with examples from recent studies on mice.

Metabolic Profiling of Alpine and Ecuadorian Lichens

Directory of Open Access Journals (Sweden)

Verena K. Mittermeier

2015-10-01

Full Text Available Non-targeted 1H-NMR methods were used to determine metabolite profiles from crude extracts of Alpine and Ecuadorian lichens collected from their natural habitats. In control experiments, the robustness of metabolite detection and quantification was estimated using replicate measurements of Stereocaulon alpinum extracts. The deviations in the overall metabolite fingerprints were low when analyzing S. alpinum collections from different locations or during different annual and seasonal periods. In contrast, metabolite profiles observed from extracts of different Alpine and Ecuadorian lichens clearly revealed genus- and species-specific profiles. The discriminating functions determining cluster formation in principle component analysis (PCA were due to differences in the amounts of genus-specific compounds such as sticticin from the Sticta species, but also in the amounts of ubiquitous metabolites, such as sugar alcohols or trehalose. However, varying concentrations of these metabolites from the same lichen species e.g., due to different environmental conditions appeared of minor relevance for the overall cluster formation in PCA. The metabolic clusters matched phylogenetic analyses using nuclear ribosomal DNA (nrDNA internal transcribed spacer (ITS sequences of lichen mycobionts, as exemplified for the genus Sticta. It can be concluded that NMR-based non-targeted metabolic profiling is a useful tool in the chemo-taxonomy of lichens. The same approach could also facilitate the discovery of novel lichen metabolites on a rapid and systematical basis.

Quantitative 1H-NMR Spectroscopy for Profiling Primary Metabolites in Mulberry Leaves

Directory of Open Access Journals (Sweden)

Qianqian Liang

2018-03-01

Full Text Available The primary metabolites in aqueous extract of mulberry (Morus alba L. leaves were characterized by using proton nuclear magnetic resonance (1H-NMR spectroscopy. With the convenience of resonance assignment, GABA together with the other 10 primary metabolites was simultaneously identified and quantified in one 1H-NMR spectrum. In this study, external calibration curves for metabolites were employed to calculate the concentrations of interests. The proposed quantitative approach was demonstrated with good linearity (r2 ranged in the interval of 0.9965–0.9999, precision, repeatability, stability (RSD values in the ranges of 0.35–4.89%, 0.77–7.13% and 0.28–2.33%, respectively and accuracy (recovery rates from 89.2% to 118.5%. The established 1H-NMR method was then successfully applied to quantify 11 primary metabolites in mulberry leaves from different geographical regions within a rapid analysis time and a simple sample preparation procedure.

Distinctive metabolite profiles in in-migrating Sockeye salmon suggest sex-linked endocrine perturbation.

Science.gov (United States)

Benskin, Jonathan P; Ikonomou, Michael G; Liu, Jun; Veldhoen, Nik; Dubetz, Cory; Helbing, Caren C; Cosgrove, John R

2014-10-07

The health of Skeena River Sockeye salmon (Onchorhychus nerka) has been of increasing concern due to declining stock returns over the past decade. In the present work, in-migrating Sockeye from the 2008 run were evaluated using a mass spectrometry-based, targeted metabolomics platform. Our objectives were to (a) investigate natural changes in a subset of the hepatic metabolome arising from migration-associated changes in osmoregulation, locomotion, and gametogenesis, and (b) compare the resultant profiles with animals displaying altered hepatic vitellogenin A (vtg) expression at the spawning grounds, which was previously hypothesized as a marker of xenobiotic exposure. Of 203 metabolites monitored, 95 were consistently observed in Sockeye salmon livers and over half of these changed significantly during in-migration. Among the most dramatic changes in both sexes were a decrease in concentrations of taurine (a major organic osmolyte), carnitine (involved in fatty acid transport), and two major polyunsaturated fatty acids (eicosapentaenoic acid and docosahexaenoic acid). In females, an increase in amino acids was attributed to protein catabolism associated with vitellogenesis. Animals with atypical vtg mRNA expression demonstrated unusual hepatic amino acid, fatty acid, taurine, and carnitine profiles. The cause of these molecular perturbations remains unclear, but may include xenobiotic exposure, natural senescence, and/or interindividual variability. These data provide a benchmark for further investigation into the long-term health of migrating Skeena Sockeye.

Current profile reconstruction using electron temperature imaging diagnostics

International Nuclear Information System (INIS)

Tritz, K.; Stutman, D.; Delgado-Aparicio, L.F.; Finkenthal, M.; Pacella, D.; Kaita, R.; Stratton, B.; Sabbagh, S.

2004-01-01

Flux surface shape information can be used to constrain the current profile for reconstruction of the plasma equilibrium. One method of inferring flux surface shape relies on plasma x-ray emission; however, deviations from the flux surfaces due to impurity and density asymmetries complicate the interpretation. Electron isotherm surfaces should correspond well to the plasma flux surfaces, and equilibrium constraint modeling using this isotherm information constrains the current profile. The KFIT code is used to assess the profile uncertainty and to optimize the number, location and SNR required for the Te detectors. As Te imaging detectors we consider tangentially viewing, vertically spaced, linear gas electron multiplier arrays operated in pulse height analysis (PHA) mode and multifoil soft x-ray arrays. Isoflux coordinate sets provided by T e measurements offer a strong constraint on the equilibrium reconstruction in both a stacked horizontal array configuration and a crossed horizontal and vertical beam system, with q 0 determined to within ±4%. The required SNR can be provided with either PHA or multicolor diagnostic techniques, though the multicolor system requires ∼x4 better statistics for comparable final errors

Estimation of caffeine intake from analysis of caffeine metabolites in wastewater

NARCIS (Netherlands)

Gracia-Lor, E.; Rousis, N.I.; Zuccato, E.; Bade, R.; Baz-Lomba, J.A.; Castrignanò, E.; Causanilles Llanes, A.; Hernández, F.; Kasprzyk-Hordern, B.; Kinyua, J.; McCall, A.-K.; van Nuijs, A.L.N.; Plósz, B.G.; Ramin, P.; Ryu, Y.; Santos, M.M.; Thomas, K.; de Voogt, P.; Yang, Z.; Castiglioni, S.

2017-01-01

Caffeine metabolites in wastewater were investigated as potential biomarkers for assessing caffeine intake in a population. The main human urinary metabolites of caffeine were measured in the urban wastewater of ten European cities and the metabolic profiles in wastewater were compared with the

Role of oxidative metabolites of cocaine in toxicity and addiction: oxidative stress and electron transfer.

Science.gov (United States)

Kovacic, Peter

2005-01-01

Cocaine is one of the principal drugs of abuse. Although impressive advances have been made, unanswered questions remain concerning mechanism of toxicity and addiction. Discussion of action mode usually centers on receptor binding and enzyme inhibition, with limited attention to events at the molecular level. This review provides extensive evidence in support of the hypothesis that oxidative metabolites play important roles comprising oxidative stress (OS), reactive oxygen species (ROS), and electron transfer (ET). The metabolites include norcocaine and norcocaine derivatives: nitroxide radical, N-hydroxy, nitrosonium, plus cocaine iminium and formaldehyde. Observed formation of ROS is rationalized by redox cycling involving several possible ET agents. Three potential ones are present in the form of oxidative metabolites, namely, nitroxide, nitrosonium, and iminium. Most attention has been devoted to the nitroxide-hydroxylamine couple which has been designated by various investigators as the principal source of ROS. The proximate ester substituent is deemed important for intramolecular stabilization of reactive intermediates. Reduction potential of nitroxide is in accord with plausibility of ET in the biological milieu. Toxicity by cocaine, with evidence for participation of OS, is demonstrated for many body components, including liver, central nervous system, cardiovascular system, reproductive system, kidney, mitochondria, urine, and immune system. Other adverse effects associated with ROS comprise teratogenesis and apoptosis. Examples of ROS generated are lipid peroxides and hydroxyl radical. Often observed were depletion of antioxidant defenses, and protection by added antioxidants, such as, thiol, salicylate, and deferoxamine. Considerable evidence supports the contention that oxidative ET metabolites of cocaine are responsible for much of the observed OS. Quite significantly, the pro-oxidant, toxic effects, including generation of superoxide and lipid peroxyl

Metabolite profiling of phenolic and carotenoid contents in tomatoes after moderate-intensity pulsed electric field treatments.

Science.gov (United States)

Vallverdú-Queralt, Anna; Oms-Oliu, Gemma; Odriozola-Serrano, Isabel; Lamuela-Raventós, Rosa M; Martín-Belloso, Olga; Elez-Martínez, Pedro

2013-01-01

A metabolite profiling approach was used to study the effect of moderate-intensity pulsed electric field (MIPEF) treatments on the individual polyphenol and carotenoid contents of tomato fruit after refrigeration at 4°C for 24h. The MIPEF processing variables studied were electric field strength (from 0.4 to 2.0kV/cm) and number of pulses (from 5 to 30). Twenty four hours after MIPEF treatments, an increase was observed in hydroxycinnamic acids and flavanones, whereas flavonols, coumaric and ferulic acid-O-glucoside were not affected. Major changes were also observed for carotenoids, except for the 5-cis-lycopene isomer, which remain unchanged after 24h of MIPEF treatments. MIPEF treatments, conducted at 1.2kV/cm and 30 pulses, led to the greatest increases in chlorogenic (152%), caffeic acid-O-glucoside (170%) and caffeic (140%) acids. On the other hand, treatments at 1.2kV/cm and 5 pulses led to maximum increases of α-carotene, 9- and 13-cis-lycopene, which increased by 93%, 94% and 140%, respectively. Therefore, MIPEF could stimulate synthesis of secondary metabolites and contribute to production of tomatoes with high individual polyphenol and carotenoid contents. Copyright © 2012 Elsevier Ltd. All rights reserved.

Prioritizing Candidate Disease Metabolites Based on Global Functional Relationships between Metabolites in the Context of Metabolic Pathways

Science.gov (United States)

Yang, Haixiu; Xu, Yanjun; Han, Junwei; Li, Jing; Su, Fei; Zhang, Yunpeng; Zhang, Chunlong; Li, Dongguo; Li, Xia

2014-01-01

Identification of key metabolites for complex diseases is a challenging task in today's medicine and biology. A special disease is usually caused by the alteration of a series of functional related metabolites having a global influence on the metabolic network. Moreover, the metabolites in the same metabolic pathway are often associated with the same or similar disease. Based on these functional relationships between metabolites in the context of metabolic pathways, we here presented a pathway-based random walk method called PROFANCY for prioritization of candidate disease metabolites. Our strategy not only takes advantage of the global functional relationships between metabolites but also sufficiently exploits the functionally modular nature of metabolic networks. Our approach proved successful in prioritizing known metabolites for 71 diseases with an AUC value of 0.895. We also assessed the performance of PROFANCY on 16 disease classes and found that 4 classes achieved an AUC value over 0.95. To investigate the robustness of the PROFANCY, we repeated all the analyses in two metabolic networks and obtained similar results. Then we applied our approach to Alzheimer's disease (AD) and found that a top ranked candidate was potentially related to AD but had not been reported previously. Furthermore, our method was applicable to prioritize the metabolites from metabolomic profiles of prostate cancer. The PROFANCY could identify prostate cancer related-metabolites that are supported by literatures but not considered to be significantly differential by traditional differential analysis. We also developed a freely accessible web-based and R-based tool at http://bioinfo.hrbmu.edu.cn/PROFANCY. PMID:25153931

Chloride ingress profiles measured by electron probe micro analysis

DEFF Research Database (Denmark)

Jensen, Ole mejlhede; Coats, Alison M.; Glasser, Fred P.

1996-01-01

Traditional techniques for measuring chloride ingress profiles do not apply well to high performance cement paste systems; the geometric resolution of the traditional measuring techniques is too low. In this paper measurements by Electron Probe Micro Analysis (EPMA) are presented. EPMA is demonst......Traditional techniques for measuring chloride ingress profiles do not apply well to high performance cement paste systems; the geometric resolution of the traditional measuring techniques is too low. In this paper measurements by Electron Probe Micro Analysis (EPMA) are presented. EPMA...... is demonstated to determine chloride ingress in cement paste on a micrometer scale. Potential chloride ingress routes such as cracks or the paste-aggregate interface may also be characterized by EPMA. Copyright (C) 1996 Elsevier Science Ltd...

Target metabolite and gene transcription profiling during the development of superficial scald in apple (Malus x domestica Borkh).

Science.gov (United States)

Busatto, Nicola; Farneti, Brian; Tadiello, Alice; Vrhovsek, Urska; Cappellin, Luca; Biasioli, Franco; Velasco, Riccardo; Costa, Guglielmo; Costa, Fabrizio

2014-07-20

Fruit quality features resulting from ripening processes need to be preserved throughout storage for economical reasons. However, during this period several physiological disorders can occur, of which superficial scald is one of the most important, due to the development of large brown areas on the fruit skin surface. This study examined the variation in polyphenolic content with the progress of superficial scald in apple, also with respect to 1-MCP, an ethylene competitor interacting with the hormone receptors and known to interfere with this etiology. The change in the accumulation of these metabolites was further correlated with the gene set involved in this pathway, together with two specific VOCs (Volatile Organic Compounds), α-farnesene and its oxidative form, 6-methyl-5-hepten-2-one. Metabolite profiling and qRT-PCR assay showed these volatiles are more heavily involved in the signalling system, while the browning coloration would seem to be due more to a specific accumulation of chlorogenic acid (as a consequence of the activation of MdPAL and MdC3H), and its further oxidation carried out by a polyphenol oxidase gene (MdPPO). In this physiological scenario, new evidence regarding the involvement of an anti-apoptotic regulatory mechanism for the compartmentation of this phenomenon in the skin alone was also hypothesized, as suggested by the expression profile of the MdDAD1, MdDND1 and MdLSD1 genes. The results presented in this work represent a step forward in understanding the physiological mechanisms of superficial scald in apple, shedding light on the regulation of the specific physiological cascade.

NMR Profiling of Metabolites in Larval and Juvenile Blue Mussels (Mytilus edulis) under Ambient and Low Salinity Conditions.

Science.gov (United States)

May, Melissa A; Bishop, Karl D; Rawson, Paul D

2017-07-06

Blue mussels ( Mytilus edulis ) are ecologically and economically important marine invertebrates whose populations are at risk from climate change-associated variation in their environment, such as decreased coastal salinity. Blue mussels are osmoconfomers and use components of the metabolome (free amino acids) to help maintain osmotic balance and cellular function during low salinity exposure. However, little is known about the capacity of blue mussels during the planktonic larval stages to regulate metabolites during osmotic stress. Metabolite studies in species such as blue mussels can help improve our understanding of the species' physiology, as well as their capacity to respond to environmental stress. We used 1D ¹H nuclear magnetic resonance (NMR) and 2D total correlation spectroscopy (TOCSY) experiments to describe baseline metabolite pools in larval (veliger and pediveliger stages) and juvenile blue mussels (gill, mantle, and adductor tissues) under ambient conditions and to quantify changes in the abundance of common osmolytes in these stages during low salinity exposure. We found evidence for stage- and tissue-specific differences in the baseline metabolic profiles of blue mussels, which reflect variation in the function and morphology of each larval stage or tissue type of juveniles. These differences impacted the utilization of osmolytes during low salinity exposure, likely stemming from innate physiological variation. This study highlights the importance of foundational metabolomic studies that include multiple tissue types and developmental stages to adequately evaluate organismal responses to stress and better place these findings in a broader physiological context.

Electronic properties and Compton profiles of silver iodide

Indian Academy of Sciences (India)

We have carried out an extensive study of electronic properties of silver iodide in - and -phases. The theoretical Compton profiles, energy bands, density of states and anisotropies in momentum densities are computed using density functional theories. We have also employed full-potential linearized augmented ...

Lipid profiling following intake of the omega 3 fatty acid DHA identifies the peroxidized metabolites F4-neuroprostanes as the best predictors of atherosclerosis prevention.

Science.gov (United States)

Gladine, Cécile; Newman, John W; Durand, Thierry; Pedersen, Theresa L; Galano, Jean-Marie; Demougeot, Céline; Berdeaux, Olivier; Pujos-Guillot, Estelle; Mazur, Andrzej; Comte, Blandine

2014-01-01

The anti-atherogenic effects of omega 3 fatty acids, namely eicosapentaenoic (EPA) and docosahexaenoic acids (DHA) are well recognized but the impact of dietary intake on bioactive lipid mediator profiles remains unclear. Such a profiling effort may offer novel targets for future studies into the mechanism of action of omega 3 fatty acids. The present study aimed to determine the impact of DHA supplementation on the profiles of polyunsaturated fatty acids (PUFA) oxygenated metabolites and to investigate their contribution to atherosclerosis prevention. A special emphasis was given to the non-enzymatic metabolites knowing the high susceptibility of DHA to free radical-mediated peroxidation and the increased oxidative stress associated with plaque formation. Atherosclerosis prone mice (LDLR(-/-)) received increasing doses of DHA (0, 0.1, 1 or 2% of energy) during 20 weeks leading to a dose-dependent reduction of atherosclerosis (R(2) = 0.97, p = 0.02), triglyceridemia (R(2) = 0.97, p = 0.01) and cholesterolemia (R(2) = 0.96, pF4-neuroprostanes, a specific class of DHA peroxidized metabolites, was strongly correlated with the hepatic DHA level. Moreover, unbiased statistical analysis including correlation analyses, hierarchical cluster and projection to latent structure discriminate analysis revealed that the hepatic level of F4-neuroprostanes was the variable most negatively correlated with the plaque extent (pF4-neuroprostanes in particular, are potential biomarkers of DHA-associated atherosclerosis prevention. While these may contribute to the anti-atherogenic effects of DHA, further in vitro investigations are needed to confirm such a contention and to decipher the molecular mechanisms of action.

Targeted Serum Metabolite Profiling Identifies Metabolic Signatures in Patients with Alzheimer's Disease, Normal Pressure Hydrocephalus and Brain Tumor

DEFF Research Database (Denmark)

Orešič, Matej; Anderson, Gabriella; Mattila, Ismo

2018-01-01

, NPH and BT samples. In the BT group, the fatty acids were increased as compared to HC and NPH groups, while the ketone body 3-hydroxybutyrate was increased as compared to AD. Glutamic acid was increased in AD as compared to the HC group. In the AD group, 3-hydroxybutyrate tended to be decreased......Progression to AD is preceded by elevated levels of 2,4-dihydroxybutanoic acid (2,4-DHB), implicating hypoxia in early pathogenesis. Since hypoxia may play a role in multiple CNS disorders, we investigated serum metabolite profiles across three disorders, AD, Normal Pressure Hydrocephalus (NPH...

Moving gantry method for electron beam dose profile measurement at extended source-to-surface distances.

Science.gov (United States)

Fekete, Gábor; Fodor, Emese; Pesznyák, Csilla

2015-03-08

A novel method has been put forward for very large electron beam profile measurement. With this method, absorbed dose profiles can be measured at any depth in a solid phantom for total skin electron therapy. Electron beam dose profiles were collected with two different methods. Profile measurements were performed at 0.2 and 1.2 cm depths with a parallel plate and a thimble chamber, respectively. 108cm × 108 cm and 45 cm × 45 cm projected size electron beams were scanned by vertically moving phantom and detector at 300 cm source-to-surface distance with 90° and 270° gantry angles. The profiles collected this way were used as reference. Afterwards, the phantom was fixed on the central axis and the gantry was rotated with certain angular steps. After applying correction for the different source-to-detector distances and incidence of angle, the profiles measured in the two different setups were compared. Correction formalism has been developed. The agreement between the cross profiles taken at the depth of maximum dose with the 'classical' scanning and with the new moving gantry method was better than 0.5 % in the measuring range from zero to 71.9 cm. Inverse square and attenuation corrections had to be applied. The profiles measured with the parallel plate chamber agree better than 1%, except for the penumbra region, where the maximum difference is 1.5%. With the moving gantry method, very large electron field profiles can be measured at any depth in a solid phantom with high accuracy and reproducibility and with much less time per step. No special instrumentation is needed. The method can be used for commissioning of very large electron beams for computer-assisted treatment planning, for designing beam modifiers to improve dose uniformity, and for verification of computed dose profiles.

New metabolites of hongdenafil, homosildenafil and hydroxyhomosildenafil.

Science.gov (United States)

Yeo, Miseon; Park, Yujin; Lee, Heesang; Choe, Sanggil; Baek, Seung-Hoon; Kim, Hye Kyung; Pyo, Jae Sung

2018-02-05

Recently, illegal sildenafil analogues have emerged, causing serious social issues. In spite of the importance of sildenafil analogues, their metabolic profiles or clinical effects have not been reported yet. In this study, new metabolites of illegal sildenafil analogues such as hongdenafil, homosildenafil, and hydroxyhomosildenafil were determined using liquid chromatography quadrupole-time of flight mass spectrometry (LC-Q-TOF-MS) and tandem mass spectrometry (LC-Q-TOF-MS/MS). To prepare metabolic samples, in vitro and in vivo studies were performed. For in vivo metabolites analysis, urine and feces samples of rats treated with sildenafil analogues were analyzed. For in vitro metabolites analysis, human liver microsomes incubated with sildenafil analogues were extracted and analyzed. All metabolites were characterized by LC-Q-TOF-MS and LC-Q-TOF-MS/MS. As a result, five, six, and seven metabolites were determined in hongdenafil, homosildenafil, and hydroxyhomosildenafil treated samples, respectively. These results could be applied to forensic science and other analytical fields. Moreover, these newly identified metabolites could be used as fundamental data to determine the side effect and toxicity of illegal sildenafil analogues. Copyright © 2017 Elsevier B.V. All rights reserved.

Using elastic peak electron spectroscopy for enhanced depth resolution in sputter profiling

International Nuclear Information System (INIS)

Hofmann, S.; Kesler, V.

2002-01-01

Elastic peak electron spectroscopy (EPES) is an alternative to AES in sputter depth profiling of thin film structures. In contrast to AES, EPES depth profiling is not influenced by chemical effects. The high count rate ensures a good signal to noise ratio, that is lower measurement times and/or higher precision. In addition, because of the elastically scattered electrons travel twice through the sample, the effective escape depth is reduced, an important factor for the depth resolution function. Thus, the depth resolution is increased. EPES depth profiling was successfully applied to a Ge/Si multilayer structure. For an elastic peak energy of 1.0 keV the information depth is considerably lower (0.8 nm) as compared to the Ge (LMM, 1147 eV) peak (1.6 nm) used in AES depth profiling, resulting in a respectively improved depth resolution for EPES profiling under otherwise similar profiling conditions. EPES depth profiling is successfully applied to measure small diffusion lengths at Ge/Si interfaces of the order of 1 nm. (Authors)

Tissue distribution of 14C-diazepam and its metabolites in rats

International Nuclear Information System (INIS)

Igari, Y.; Sugiyama, Y.; Sawada, Y.; Iga, T.; Hanano, M.

1982-01-01

We have kinetically investigated the tissue distribution of 14 C-diazepam and described the appearance and disappearance of its metabolites (3-hydroxydiazepam, desmethyldiazepam, and oxazepam) following a single iv injection of 14 C-diazepam into rats. Significant amounts of oxazepam were detected in plasma and various tissues in the rat, contrary to previous reports. Concentration-time profiles of diazepam in the main disposing organs (liver, kidney, and lung) and the other organs (brain, heart, and small intestine) indicated that diazepam was distributed rapidly to these organs. Concentration-time profiles of diazepam in the main tissues for drug distribution (skin and adipose) indicated that diazepam was slowly distributed to these tissues, whereas that in muscle, which is also responsible for drug distribution, indicated that diazepam was less rapidly distributed to this tissue. Metabolites appeared in plasma and various tissues or organs immediately after iv injection of diazepam. Metabolites levels in plasma and various tissues or organs were significantly lower than that of diazepam except for liver and small intestine, where metabolites levels were higher compared to that of diazepam and metabolites exhibited a considerable persistence

Simultaneous fecal microbial and metabolite profiling enables accurate classification of pediatric irritable bowel syndrome

OpenAIRE

Shankar, Vijay; Reo, Nicholas V.; Paliy, Oleg

2015-01-01

Background We previously showed that stool samples of pre-adolescent and adolescent US children diagnosed with diarrhea-predominant IBS (IBS-D) had different compositions of microbiota and metabolites compared to healthy age-matched controls. Here we explored whether observed fecal microbiota and metabolite differences between these two adolescent populations can be used to discriminate between IBS and health. Findings We constructed individual microbiota- and metabolite-based sample classifi...

Defence electronics industry profile, 1990-1991

Science.gov (United States)

The defense electronics industry profiled in this review comprises an estimated 150 Canadian companies that develop, manufacture, and repair radio and communications equipment, radars for surveillance and navigation, air traffic control systems, acoustic and infrared sensors, computers for navigation and fire control, signal processors and display units, special-purpose electronic components, and systems engineering and associated software. Canadian defense electronics companies generally serve market niches and end users of their products are limited to the military, government agencies, or commercial airlines. Geographically, the industry is concentrated in Ontario and Quebec, where about 91 percent of the industry's production and employment is found. In 1989, the estimated revenue of the industry was $2.36 billion, and exports totalled an estimated $1.4 billion. Strengths and weaknesses of the industry are discussed in terms of such factors as the relatively small size of Canadian companies, the ability of Canadian firms to access research and development opportunities and export markets in the United States, the dependence on foreign-made components, and international competition.

Power Dependence of the Electron Mobility Profile in a Hall Thruster

Science.gov (United States)

Jorns, Benjamin A.; Hofery, Richard H.; Mikellides, Ioannis G.

2014-01-01

The electron mobility profile is estimated in a 4.5 kW commercial Hall thruster as a function of discharge power. Internal measurements of plasma potential and electron temperature are made in the thruster channel with a high-speed translating probe. These measurements are presented for a range of throttling conditions from 150 - 400 V and 0.6 - 4.5 kW. The fluid-based solver, Hall2De, is used in conjunction with these internal plasma parameters to estimate the anomalous collision frequency profile at fixed voltage, 300 V, and three power levels. It is found that the anomalous collision frequency profile does not change significantly upstream of the location of the magnetic field peak but that the extent and magnitude of the anomalous collision frequency downstream of the magnetic peak does change with thruster power. These results are discussed in the context of developing phenomenological models for how the collision frequency profile depends on thruster operating conditions.

Functional metabolite assemblies—a review

Science.gov (United States)

Aizen, Ruth; Tao, Kai; Rencus-Lazar, Sigal; Gazit, Ehud

2018-05-01

Metabolites are essential for the normal operation of cells and fulfill various physiological functions. It was recently found that in several metabolic disorders, the associated metabolites could self-assemble to generate amyloid-like structures, similar to canonical protein amyloids that have a role in neurodegenerative disorders. Yet, assemblies with typical amyloid characteristics are also known to have physiological function. In addition, many non-natural proteins and peptides presenting amyloidal properties have been used for the fabrication of functional nanomaterials. Similarly, functional metabolite assemblies are also found in nature, demonstrating various physiological roles. A notable example is the structural color formed by guanine crystals or fluorescent crystals in feline eyes responsible for enhanced night vision. Moreover, some metabolites have been used for the in vitro fabrication of functional materials, such as glycine crystals presenting remarkable piezoelectric properties or indigo films used to assemble organic semi-conductive electronic devices. Therefore, we believe that the study of metabolite assemblies is not only important in order to understand their role in normal physiology and in pathology, but also paves a new route in exploring the fabrication of organic, bio-compatible materials.

Editor's Highlight: High-Throughput Functional Genomics Identifies Modulators of TCE Metabolite Genotoxicity and Candidate Susceptibility Genes.

Science.gov (United States)

De La Rosa, Vanessa Y; Asfaha, Jonathan; Fasullo, Michael; Loguinov, Alex; Li, Peng; Moore, Lee E; Rothman, Nathaniel; Nakamura, Jun; Swenberg, James A; Scelo, Ghislaine; Zhang, Luoping; Smith, Martyn T; Vulpe, Chris D

2017-11-01

Trichloroethylene (TCE), an industrial chemical and environmental contaminant, is a human carcinogen. Reactive metabolites are implicated in renal carcinogenesis associated with TCE exposure, yet the toxicity mechanisms of these metabolites and their contribution to cancer and other adverse effects remain unclear. We employed an integrated functional genomics approach that combined functional profiling studies in yeast and avian DT40 cell models to provide new insights into the specific mechanisms contributing to toxicity associated with TCE metabolites. Genome-wide profiling studies in yeast identified the error-prone translesion synthesis (TLS) pathway as an import mechanism in response to TCE metabolites. The role of TLS DNA repair was further confirmed by functional profiling in DT40 avian cell lines, but also revealed that TLS and homologous recombination DNA repair likely play competing roles in cellular susceptibility to TCE metabolites in higher eukaryotes. These DNA repair pathways are highly conserved between yeast, DT40, and humans. We propose that in humans, mutagenic TLS is favored over homologous recombination repair in response to TCE metabolites. The results of these studies contribute to the body of evidence supporting a mutagenic mode of action for TCE-induced renal carcinogenesis mediated by reactive metabolites in humans. Our approach illustrates the potential for high-throughput in vitro functional profiling in yeast to elucidate toxicity pathways (molecular initiating events, key events) and candidate susceptibility genes for focused study. © The Author 2017. Published by Oxford University Press on behalf of the Society of Toxicology. All rights reserved. For Permissions, please e-mail: journals.permissions@oup.com.

Metabolite profiling of polyphenols in the Tunisian plant Tamarix aphylla (L.) Karst.

Science.gov (United States)

Mahfoudhi, Adel; Prencipe, Francesco Pio; Mighri, Zine; Pellati, Federica

2014-10-01

In this study, a detailed investigation on the composition of polyphenols of Tamarix aphylla (L.) Karst., consisting of phenolic acids and flavonoids, was carried out. In order to optimize the yield of secondary metabolites, three extraction techniques were compared, including dynamic maceration, ultrasound-assisted extraction and Soxhlet extraction. The latter technique provided the best results in terms of both recovery and selectivity, using ethyl acetate as extraction solvent for 2h. The analysis of T. aphylla polyphenols was performed by means of HPLC-UV/DAD, HPLC-ESI-MS and MS(2), using an ion trap mass analyzer. Phenolic acids and flavonoids were separated on an Ascentis C18 column (250mm×4.6mm I.D., 5μm), with a mobile phase composed of 0.1M formic acid in water and acetonitrile, under gradient elution. The proposed method was fully validated in agreement with ICH guidelines and then applied to the analysis of T. aphylla leaves and stems. A total of 14 phenolic compounds were characterized for the first time in this plant extracts by using UV, MS and MS(2) data. The amount of total phenolics was found to be 993.1±22.5μg/g in the leaves and 113.1±25.8μg/g in the stems, respectively. The most abundant constituents found in the leaves include ellagic acid (211.4±10.8μg/g), quercetin (125.7±4.7μg/g) and gallic acid (120.6±1.2μg/g), whereas those in the stems were ellagic acid (44.4±3.9μg/g), gallic acid (24.3±3.3μg/g) and kaempferol (16.3±1.6μg/g). The developed method can be considered a useful tool for the metabolite profiling of T. aphylla, which represents a potential source of bioactive compounds to be used in phytotherapy. Copyright © 2014 Elsevier B.V. All rights reserved.

Evolution of the electron temperature profile of ohmically heated plasmas in TFTR

International Nuclear Information System (INIS)

Taylor, G.; Efthimion, P.C.; Arunasalam, V.

1985-08-01

Blackbody electron cyclotron emission was used to ascertain and study the evolution and behavior of the electron temperature profile in ohmically heated plasmas in the Tokamak Fusion Test Reactor (TFTR). The emission was measured with absolutely calibrated millimeter wavelength radiometers. The temperature profile normalized to the central temperature and minor radius is observed to broaden substantially with decreasing limiter safety factor q/sub a/, and is insensitive to the plasma minor radius. Sawtooth activity was seen in the core of most TFTR discharges and appeared to be associated with a flattening of the electron temperature profile within the plasma core where q less than or equal to 1. Two types of sawtooth behavior were identified in large TFTR plasmas (minor radius, a less than or equal to 0.8 m) : a typically 35 to 40 msec period ''normal'' sawtooth, and a ''compound'' sawtooth with 70 to 80 msec period

Combined Mass Spectrometry-Based Metabolite Profiling of Different Pigmented Rice (Oryza sativa L. Seeds and Correlation with Antioxidant Activities

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Ga Ryun Kim

2014-09-01

Full Text Available Nine varieties of pigmented rice (Oryza sativa L. seeds that were black, red, or white were used to perform metabolite profiling by using ultra-performance liquid chromatography-quadrupole-time-of-flight mass spectrometry (UPLC-Q-TOF-MS and gas chromatography (GC TOF-MS, to measure antioxidant activities. Clear grouping patterns determined by the color of the rice seeds were identified in principle component analysis (PCA derived from UPLC-Q-TOF-MS. Cyanidin-3-glucoside, peonidin-3-glucoside, proanthocyanidin dimer, proanthocyanidin trimer, apigenin-6-C-glugosyl-8-C-arabiboside, tricin-O-rhamnoside-O-hexoside, and lipids were identified as significantly different secondary metabolites. In PCA score plots derived from GC-TOF-MS, Jakwangdo (JKD and Ilpoom (IP species were discriminated from the other rice seeds by PC1 and PC2. Valine, phenylalanine, adenosine, pyruvate, nicotinic acid, succinic acid, maleic acid, malonic acid, gluconic acid, xylose, fructose, glucose, maltose, and myo-inositol were significantly different primary metabolites in JKD species, while GABA, asparagine, xylitol, and sucrose were significantly distributed in IP species. Analysis of antioxidant activities revealed that black and red rice seeds had higher activity than white rice seeds. Cyanidin-3-glucoside, peonidin-3-glucoside, proanthocyanidin dimers, proanthocyanidin trimers, and catechin were highly correlated with antioxidant activities, and were more plentiful in black and red rice seeds. These results are expected to provide valuable information that could help improve and develop rice-breeding techniques.

Integrating milk metabolite profile information for the prediction of traditional milk traits based on SNP information for Holstein cows.

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Nina Melzer

Full Text Available In this study the benefit of metabolome level analysis for the prediction of genetic value of three traditional milk traits was investigated. Our proposed approach consists of three steps: First, milk metabolite profiles are used to predict three traditional milk traits of 1,305 Holstein cows. Two regression methods, both enabling variable selection, are applied to identify important milk metabolites in this step. Second, the prediction of these important milk metabolite from single nucleotide polymorphisms (SNPs enables the detection of SNPs with significant genetic effects. Finally, these SNPs are used to predict milk traits. The observed precision of predicted genetic values was compared to the results observed for the classical genotype-phenotype prediction using all SNPs or a reduced SNP subset (reduced classical approach. To enable a comparison between SNP subsets, a special invariable evaluation design was implemented. SNPs close to or within known quantitative trait loci (QTL were determined. This enabled us to determine if detected important SNP subsets were enriched in these regions. The results show that our approach can lead to genetic value prediction, but requires less than 1% of the total amount of (40,317 SNPs., significantly more important SNPs in known QTL regions were detected using our approach compared to the reduced classical approach. Concluding, our approach allows a deeper insight into the associations between the different levels of the genotype-phenotype map (genotype-metabolome, metabolome-phenotype, genotype-phenotype.

Measurement of electron density profiles by soft X-ray tomography on the RTP tokamak

Energy Technology Data Exchange (ETDEWEB)

Cruz, D.F. da; Donne, A.J.H.; Lyadina, E.S.; Rutteman, R.H.; Tanzi, C.P. [FOM-Instituut voor Plasmafysica, Rijnhuizen (Netherlands)

1993-12-31

Tomographic diagnosis of the soft x-ray emissivity profile is a powerful method for studying several plasma parameters. The x-ray emissivity is a complicated function of plasma quantities like the electron density and temperature, and the impurity content in the plasma. These quantities can be studied separately provided that information is available on the remaining parameters. Soft x-ray emissivity profiles have already been used successfully in other machines to determine local values of impurity densities and the effective charge Z{sub eff}. In the RTP tokamak the electron density profile has been inferred from a modelling of the x-ray emissivity in situations where information is available on the electron temperature profile, the value of Z{sub eff}, and the relative proportion of the impurities. The method can be useful for the study of hollow density profiles that cannot be properly reconstructed by Abel inversion of interferometer or reflectometer data. (author) 7 refs., 2 figs.

Measurement of electron density profiles by soft X-ray tomography on the RTP tokamak

International Nuclear Information System (INIS)

Cruz, D.F. da; Donne, A.J.H.; Lyadina, E.S.; Rutteman, R.H.; Tanzi, C.P.

1993-01-01

Tomographic diagnosis of the soft x-ray emissivity profile is a powerful method for studying several plasma parameters. The x-ray emissivity is a complicated function of plasma quantities like the electron density and temperature, and the impurity content in the plasma. These quantities can be studied separately provided that information is available on the remaining parameters. Soft x-ray emissivity profiles have already been used successfully in other machines to determine local values of impurity densities and the effective charge Z eff . In the RTP tokamak the electron density profile has been inferred from a modelling of the x-ray emissivity in situations where information is available on the electron temperature profile, the value of Z eff , and the relative proportion of the impurities. The method can be useful for the study of hollow density profiles that cannot be properly reconstructed by Abel inversion of interferometer or reflectometer data. (author) 7 refs., 2 figs

Bayesian modeling of JET Li-BES for edge electron density profiles using Gaussian processes

Science.gov (United States)

Kwak, Sehyun; Svensson, Jakob; Brix, Mathias; Ghim, Young-Chul; JET Contributors Collaboration

2015-11-01

A Bayesian model for the JET lithium beam emission spectroscopy (Li-BES) system has been developed to infer edge electron density profiles. The 26 spatial channels measure emission profiles with ~15 ms temporal resolution and ~1 cm spatial resolution. The lithium I (2p-2s) line radiation in an emission spectrum is calculated using a multi-state model, which expresses collisions between the neutral lithium beam atoms and the plasma particles as a set of differential equations. The emission spectrum is described in the model including photon and electronic noise, spectral line shapes, interference filter curves, and relative calibrations. This spectral modeling gets rid of the need of separate background measurements for calculating the intensity of the line radiation. Gaussian processes are applied to model both emission spectrum and edge electron density profile, and the electron temperature to calculate all the rate coefficients is obtained from the JET high resolution Thomson scattering (HRTS) system. The posterior distributions of the edge electron density profile are explored via the numerical technique and the Markov chain Monte Carlo (MCMC) samplings. See the Appendix of F. Romanelli et al., Proceedings of the 25th IAEA Fusion Energy Conference 2014, Saint Petersburg, Russia.

Association between plasma metabolites and gene expression profiles in five porcine endocrine tissues

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Bassols Anna

2011-07-01

Full Text Available Abstract Background Endocrine tissues play a fundamental role in maintaining homeostasis of plasma metabolites such as non-esterified fatty acids and glucose, the levels of which reflect the energy balance or the health status of animals. However, the relationship between the transcriptome of endocrine tissues and plasma metabolites has been poorly studied. Methods We determined the blood levels of 12 plasma metabolites in 27 pigs belonging to five breeds, each breed consisting of both females and males. The transcriptome of five endocrine tissues i.e. hypothalamus, adenohypophysis, thyroid gland, gonads and backfat tissues from 16 out of the 27 pigs was also determined. Sex and breed effects on the 12 plasma metabolites were investigated and associations between genes expressed in the five endocrine tissues and the 12 plasma metabolites measured were analyzed. A probeset was defined as a quantitative trait transcript (QTT when its association with a particular metabolic trait achieved a nominal P value Results A larger than expected number of QTT was found for non-esterified fatty acids and alanine aminotransferase in at least two tissues. The associations were highly tissue-specific. The QTT within the tissues were divided into co-expression network modules enriched for genes in Kyoto Encyclopedia of Genes and Genomes or gene ontology categories that are related to the physiological functions of the corresponding tissues. We also explored a multi-tissue co-expression network using QTT for non-esterified fatty acids from the five tissues and found that a module, enriched in hypothalamus QTT, was positioned at the centre of the entire multi-tissue network. Conclusions These results emphasize the relationships between endocrine tissues and plasma metabolites in terms of gene expression. Highly tissue-specific association patterns suggest that candidate genes or gene pathways should be investigated in the context of specific tissues.

Ionization rates and profiles of electron concentration in Martian atmosphere

International Nuclear Information System (INIS)

Komitov, B.; Spasov, S.; Gogoshev, M.

1981-01-01

The ionization and vertical profiles of electron concentration in the Martian atmosphere are calculated as functions of the solar zenith angles varying from O deg to 90 deg. A neutral atmospheric model based on direct mass-spectometric measurements from the Viking-1 landing modul is employed in the calculation. The Earth data of the ionization solar flux at the same level of the solar activity and for the month of the Viking-1 measurements reduced for the Mars orbit are used. The numerical result for the photoionization rates and quasi-equilibrium electron-concentration profiles in the upper Martian atmosphere at different solar zenith angles from 0 deg to 100 deg are presented. It is shown that the maxima of both quantities decrease and move towards the upper atmosphere regions. The calculated electron density at the zenith solar angle of 40 deg are compared to Viking-1 experimental data and a good agreement is achieved

Metabolite profiling and volatiles of pineapple wine and vinegar obtained from pineapple waste.

Science.gov (United States)

Roda, Arianna; Lucini, Luigi; Torchio, Fabrizio; Dordoni, Roberta; De Faveri, Dante Marco; Lambri, Milena

2017-08-15

Vinegar is an inexpensive commodity, and economic considerations require that a relatively low-cost raw material be used for its production. An investigation into the use of a new, alternative substrate - pineapple waste - is described. This approach enables the utilization of the pineapple's (Ananas comosus) peels and core, which are usually discarded during the processing or consumption of the fruit. Using physical and enzymatic treatments, the waste was saccharified, and the resulting substrate was fermented with Saccharomyces cerevisiae for 7-10days under aerobic conditions at 25°C. This resulted in an alcohol yield of approximately 7%. The alcoholic medium was then used as a seed broth for acetic fermentation using Acetobacter aceti as the inoculum for approximately 30days at 32°C to obtain 5% acetic acid. Samples were analyzed at the beginning and end of the acetification cycle to assess the volatile and fixed compounds by GC-MS and UHPLC-QTOF-MS. The metabolomic analysis indicated that l-lysine, mellein, and gallic acid were significantly more concentrated in the pineapple vinegar than in the original wine. Higher alcohols, aldehydes, and ketones characterized the aroma of the final pineapple vinegar, whilst off-flavors were significantly reduced relative to the initial wine. This study is the first to highlight the metabolite profile of fruit vinegar with a slight floral aroma profile derived from pineapple waste. The potential to efficiently reduce the post-harvest losses of pineapple fruits by re-using them for products with added food values is also demonstrated. Copyright © 2017 Elsevier Ltd. All rights reserved.

Correlation-based network analysis of metabolite and enzyme profiles reveals a role of citrate biosynthesis in modulating N and C metabolism in Zea mays

Directory of Open Access Journals (Sweden)

David Toubiana

2016-07-01

Full Text Available To investigate the natural variability of leaf metabolism and enzymatic activity in a maize inbred population, statistical and network analyses were employed on metabolite and enzyme profiles. The test of coefficient of variation showed that sugars and amino acids displayed opposite trends in their variance within the population, consistently with their related enzymes. The overall higher CV values for metabolites as compared to the tested enzymes are indicative for their greater phenotypic plasticity. H2 tests revealed galactinol (1 and asparagine (0.91 as the highest scorers among metabolites and nitrate reductase (0.73, NAD-glutamate dehydrogenase (0.52, and phosphoglucomutase (0.51 among enzymes. The overall low H2 scores for metabolites and enzymes are suggestive for a great environmental impact or gene-environment interaction. Correlation-based network generation followed by community detection analysis, partitioned the network into three main communities and one dyad, (i reflecting the different levels of phenotypic plasticity of the two molecular classes as observed for the CV values and (ii highlighting the concerted changes between classes of chemically related metabolites. Community 1 is composed mainly of enzymes and specialized metabolites, community 2’ is enriched in N-containing compounds and phosphorylated-intermediates. The third community contains mainly organic acids and sugars. Cross-community linkages are supported by aspartate, by the photorespiration amino acids glycine and serine, by the metabolically related GABA and putrescine, and by citrate. The latter displayed the strongest node-betweenness value (185.25 of all nodes highlighting its fundamental structural role in the connectivity of the network by linking between different communities and to the also strongly connected enzyme aldolase.

Estimation of edge electron temperature profiles via forward modelling of the electron cyclotron radiation transport at ASDEX Upgrade

International Nuclear Information System (INIS)

Rathgeber, S K; Barrera, L; Eich, T; Fischer, R; Suttrop, W; Wolfrum, E; Nold, B; Willensdorfer, M

2013-01-01

We present a method to obtain reliable edge profiles of the electron temperature by forward modelling of the electron cyclotron radiation transport. While for the core of ASDEX Upgrade plasmas, straightforward analysis of electron cyclotron intensity measurements based on the optically thick plasma approximation is usually justified, reasonable analysis of the steep and optically thin plasma edge needs to consider broadened emission and absorption profiles and radiation transport processes. This is carried out in the framework of integrated data analysis which applies Bayesian probability theory for joint analysis of the electron density and temperature with data of different interdependent and complementary diagnostics. By this means, electron cyclotron radiation intensity delivers highly spatially resolved electron temperature data for the plasma edge. In H-mode, the edge gradient of the electron temperature can be several times higher than the one of the radiation temperature. Furthermore, we are able to reproduce the ‘shine-through’ peak—the observation of increased radiation temperatures at frequencies resonant in the optically thin scrape-off layer. This phenomenon is caused by strongly down-shifted radiation of Maxwellian tail electrons located in the H-mode edge region and, therefore, contains valuable information about the electron temperature edge gradient. (paper)

An Electron Beam Profile Instrument Based on FBGs

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Dan Sporea

2014-08-01

Full Text Available Along with the dose rate and the total irradiation dose measurements, the knowledge of the beam localization and the beam profile/energy distribution in the beam are parameters of interest for charged particle accelerator installations when they are used in scientific investigations, industrial applications or medical treatments. The transverse profile of the beam, its position, its centroid location, and its focus or flatness depend on the instrument operating conditions or on the beam exit setup. Proof-of-concept of a new type of charged particle beam diagnostics based on fiber Bragg gratings (FBGs was demonstrated. Its operating principle relies on the measurement of the peak wavelength changes for an array of FBG sensors as function of the temperature following the exposure to an electron beam. Periodically, the sensor irradiation is stopped and the FBG are force cooled to a reference temperature with which the temperature influencing each sensor during beam exposure is compared. Commercially available FBGs, and FBGs written in radiation resistant optical fibers, were tested under electron beam irradiation in order to study their possible use in this application.

Profiling and Identification of the Metabolites of Evodiamine in Rats ...

African Journals Online (AJOL)

(UPLC-LTQ-Orbitrap) coupled with electrospray ionization source (ESI) in negative mode. Results: A total of 7 ... experiment, all rats were fasted for 12 h and fed with water. Evodiamine was .... potential metabolites, M5 and M6 were tentatively ...

Electron density profile measurements by microwave reflectometry on Tore Supra

International Nuclear Information System (INIS)

Clairet, F.; Paume, M.; Chareau, J.M.

1995-01-01

A proposal is presented developing reflectometry diagnostic for electron density profile measurements as routine diagnostic without manual intervention as achieved at JET. Since density fluctuations seriously perturb the reflected signal and the measurement of the group delay, a method is described to overcome the irrelevant results with the help of an adaptive filtering technique. Accurate profiles are estimated for about 70% of the shots. (author) 3 refs.; 6 figs

Metabolomic Profiles of a Midge (Procladius villosimanus, Kieffer Are Associated with Sediment Contamination in Urban Wetlands

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Katherine J. Jeppe

2017-12-01

Full Text Available Metabolomic techniques are powerful tools for investigating organism-environment interactions. Metabolite profiles have the potential to identify exposure or toxicity before populations are disrupted and can provide useful information for environmental assessment. However, under complex environmental scenarios, metabolomic responses to exposure can be distorted by background and/or organismal variation. In the current study, we use LC-MS (liquid chromatography-mass spectrometry and GC-MS (gas chromatography-mass spectrometry to measure metabolites of the midge Procladius villosimanus inhabiting 21 urban wetlands. These metabolites were tested against common sediment contaminants using random forest models and metabolite enrichment analysis. Sediment contaminant concentrations in the field correlated with several P. villosimanus metabolites despite natural environmental and organismal variation. Furthermore, enrichment analysis indicated that metabolite sets implicated in stress responses were enriched, pointing to specific cellular functions affected by exposure. Methionine metabolism, sugar metabolism and glycerolipid metabolism associated with total petroleum hydrocarbon and metal concentrations, while mitochondrial electron transport and urea cycle sets associated only with bifenthrin. These results demonstrate the potential for metabolomics approaches to provide useful information in field-based environmental assessments.

Multi-channel electronics for secondary emission grid profile monitor of TTF linac

International Nuclear Information System (INIS)

Reingardt-Nikoulin, P.; Gaidash, V.; Mirzojan, A.; Kocharyan, V.; Noelle, D.

2004-01-01

According to the TTF beam experimental program, a measurement f the time dependence of the energy spread within the bunch train should be done by means of a standard device for profile measurements, that is Secondary Emission Grid (SEMG). SEMG on the high-energy TTF beam is placed in the focal plane of the magnet spectrometer. It should measure the total energy spread in the range from 0.1% up to a few percents for any single or any group of electron bunches in the bunch train of TTF Linac. SEMG profile measurements with new high sensitive electronics are described. Beam results of SEMG Monitor test are given for two modifications of an electronic preamplifier

Comprehensive profiling of mercapturic acid metabolites from dietary acrylamide as short-term exposure biomarkers for evaluation of toxicokinetics in rats and daily internal exposure in humans using isotope dilution ultra-high performance liquid chromatography tandem mass spectrometry

Energy Technology Data Exchange (ETDEWEB)

Zhang, Yu [Department of Food Science and Nutrition, College of Biosystems Engineering and Food Science, Zhejiang University, Hangzhou 310058, Zhejiang (China); Zhejiang Key Laboratory for Agro-Food Processing, Zhejiang R & D Center for Food Technology and Equipment, Fuli Institute of Food Science, Zhejiang University, Hangzhou 310058, Zhejiang (China); Wang, Qiao; Cheng, Jun [Department of Food Science and Nutrition, College of Biosystems Engineering and Food Science, Zhejiang University, Hangzhou 310058, Zhejiang (China); Zhang, Jingshun; Xu, Jiaojiao [Zhejiang Provincial Center for Disease Control and Prevention, Hangzhou 310051, Zhejiang (China); Ren, Yiping, E-mail: renyiping@263.net [Zhejiang Provincial Center for Disease Control and Prevention, Hangzhou 310051, Zhejiang (China)

2015-09-24

Mercapturic acid metabolites from dietary acrylamide are important short-term exposure biomarkers for evaluating the in vivo toxicity of acrylamide. Most of studies have focused on the measurement of two metabolites, N-acetyl-S-(2-carbamoylethyl)-L-cysteine (AAMA) and N-acetyl-S-(2-carbamoyl-2-hydroxyethyl)-L-cysteine (GAMA). Thus, the comprehensive profile of acrylamide urinary metabolites cannot be fully understood. We developed an isotope dilution ultra-high performance liquid chromatography tandem mass spectrometry (UHPLC-MS/MS) method for the simultaneous determination of all four mercapturic acid adducts of acrylamide and its primary metabolite glycidamide under the electroscopy ionization negative (ESI-) mode in the present study. The limit of detection (LOD) and limit of quantification (LOQ) of the analytes ranged 0.1–0.3 ng/mL and 0.4–1.0 ng/mL, respectively. The recovery rates with low, intermediate and high spiking levels were calculated as 95.5%–105.4%, 98.2%–114.0% and 92.2%–108.9%, respectively. Acceptable within-laboratory reproducibility (RSD < 7.0%) substantially supported the use of current method for robust analysis. Rapid pretreatment procedures and short run time (8 min per sample) ensured good efficiency of metabolism profiling, indicating a wide application for investigating short-term internal exposure of dietary acrylamide. Our proposed UHPLC-MS/MS method was successfully applied to the toxicokinetic study of acrylamide in rats. Meanwhile, results of human urine analysis indicated that the levels of N-acetyl-S-(2-carbamoylethyl)-L-cysteine-sulfoxide (AAMA-sul), which did not appear in the mercapturic acid metabolites in rodents, were more than the sum of GAMA and N-acetyl-S-(1-carbamoyl-2-hydroxyethyl)-L-cysteine (iso-GAMA). Thus, AAMA-sul may alternatively become a specific biomarker for investigating the acrylamide exposure in humans. Current proposed method provides a substantial methodology support for comprehensive

Comprehensive profiling of mercapturic acid metabolites from dietary acrylamide as short-term exposure biomarkers for evaluation of toxicokinetics in rats and daily internal exposure in humans using isotope dilution ultra-high performance liquid chromatography tandem mass spectrometry

International Nuclear Information System (INIS)

Zhang, Yu; Wang, Qiao; Cheng, Jun; Zhang, Jingshun; Xu, Jiaojiao; Ren, Yiping

2015-01-01

Mercapturic acid metabolites from dietary acrylamide are important short-term exposure biomarkers for evaluating the in vivo toxicity of acrylamide. Most of studies have focused on the measurement of two metabolites, N-acetyl-S-(2-carbamoylethyl)-L-cysteine (AAMA) and N-acetyl-S-(2-carbamoyl-2-hydroxyethyl)-L-cysteine (GAMA). Thus, the comprehensive profile of acrylamide urinary metabolites cannot be fully understood. We developed an isotope dilution ultra-high performance liquid chromatography tandem mass spectrometry (UHPLC-MS/MS) method for the simultaneous determination of all four mercapturic acid adducts of acrylamide and its primary metabolite glycidamide under the electroscopy ionization negative (ESI-) mode in the present study. The limit of detection (LOD) and limit of quantification (LOQ) of the analytes ranged 0.1–0.3 ng/mL and 0.4–1.0 ng/mL, respectively. The recovery rates with low, intermediate and high spiking levels were calculated as 95.5%–105.4%, 98.2%–114.0% and 92.2%–108.9%, respectively. Acceptable within-laboratory reproducibility (RSD < 7.0%) substantially supported the use of current method for robust analysis. Rapid pretreatment procedures and short run time (8 min per sample) ensured good efficiency of metabolism profiling, indicating a wide application for investigating short-term internal exposure of dietary acrylamide. Our proposed UHPLC-MS/MS method was successfully applied to the toxicokinetic study of acrylamide in rats. Meanwhile, results of human urine analysis indicated that the levels of N-acetyl-S-(2-carbamoylethyl)-L-cysteine-sulfoxide (AAMA-sul), which did not appear in the mercapturic acid metabolites in rodents, were more than the sum of GAMA and N-acetyl-S-(1-carbamoyl-2-hydroxyethyl)-L-cysteine (iso-GAMA). Thus, AAMA-sul may alternatively become a specific biomarker for investigating the acrylamide exposure in humans. Current proposed method provides a substantial methodology support for comprehensive

SU-E-T-149: Electron Beam Profile Differences Between Elekta MLCi2 and Elekta Agility Treatment Heads

Energy Technology Data Exchange (ETDEWEB)

Wu, C [Sutter Medical Foundation, Roseville, CA 95661 (United States); Hatcher, C [Sutter Shared Services S3, Sacramento, CA (United States)

2014-06-01

Purpose: To report and investigate observed differences in electron beam profiles at various energies/applicators between Elekta MLCi2 and Agility treatment head on Elekta Infinity LINAC Methods: When we upgraded from MLCi2 to Agility on one of our Elekta Infinity LINAC's, electron beam PDDs and profiles were acquired for comparison purpose. All clinical electron energies (6/9/12/15/12/18 MeV) and electron applicators (6/10/14/20/25 square) were included in measurement. PDDs were acquired at 100 SSD in water (PTW MP3 water tank) with a plane-parallel ion chamber (PTW Roos). X and Y Profiles were acquired using IC Profiler (Sun Nuclear Corp.) at 1cm and maximum PDD depths (water equivalent). Results: All PDD curves match very well between MLCi2 and Agility treatment head. However, some significant differences on electron profiles were found. On Agility, even after increasing the default auto-tracking offset values for backup diaphragms in Y and MLC in X by 2.8 cm (the maximum allowed change is 3.0 cm), electron profiles still have rounder shoulders comparing to corresponding MLCi2 profiles. This difference is significantly more pronounced at larger applicators (20 and 25 square), for all electron energies. Conclusion: The significant design change between MLCi2 and Agility beam limiting device seems to affect exit electron beam profiles. In IEC1217 X direction, the main change on Agility is the removal of the original MLCi2 X backup diaphragms and replacing it with MLC leaves; In Y direction, the main change is the radius and materials on Y backup diaphragms.

Comparative study of the electron density profiles in the compact torus plasma merging experiments

International Nuclear Information System (INIS)

Hayashiya, Hitoshi; Asaka, Takeo; Katsurai, Makoto

2003-01-01

Following two previous papers on the comparative studies of the electron density distributions for a single compact torus (CT) and a spherical tokamak (ST), and for the a single ST and a merged ST, a comparative study on the dynamics of the electron density profile and after the CT and ST plasma merging process was performed. The sharpness of the peak in the electron density profile around the mid-plane just after the merging of CT with a low safety factor (q value) such as RFP or spheromak is found to be related to the speed of the magnetic axis during the plasma merging process. It is also found that the electron density gradient near the plasma edge in a high q ST is larger than that of a low q CT. High q ST is found to be provided with the magnetic structure which is able to sustain a large thermal pressure by a strong j x B force. Despite these differences in the electron density profile between CT and ST during merging, the confinement characteristics evaluated from the number of electrons confined within the magnetic separatrix after the completion of the merging is almost similar between in the merging CT and in the merging ST. For all configurations, the electron density profiles after the completion of the merging are analogous to those of the corresponding single configuration produced without the merging process. (author)

Profiles of an initially perturbed electron beam

International Nuclear Information System (INIS)

Abdelsalam, F.W.

1991-01-01

This paper discusses the solutions for the profiles of an electron beam which is launched into a constant magnetic field with an initial boundary slope and injected with a radius which is greater or less than the cathode radius. It has been found that the outermost electron traces sine waves and executes limited excursions when the initial boundary slope corresponds to angles up to 1 degree, no matter whether the initial radius is 0.90 or 1.10 times the radius of the cathode. For initial inclination angles close to 2 degrees, the beam boundary does not preserve a sinusoidal shape, this statement holds true for focusing magnetic flux densities varying from 200x10 -4 to 700x10 -4 weber per square meter

Comparison of trapping profiles between d-peptides and glutathione in the identification of reactive metabolites

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Jaana E. Laine

2015-01-01

Full Text Available Qualitative trapping profile of reactive metabolites arising from six structurally different compounds was tested with three different d-peptide isomers (Peptide 1, gly–tyr–pro–cys–pro–his-pro; Peptide 2, gly–tyr–pro–ala–pro–his–pro; Peptide 3, gly–tyr–arg–pro–cys–pro–his–lys–pro and glutathione (GSH using mouse and human liver microsomes as the biocatalyst. The test compounds were classified either as clinically “safe” (amlodipine, caffeine, ibuprofen, or clinically as “risky” (clozapine, nimesulide, ticlopidine; i.e., associated with severe clinical toxicity outcomes. Our working hypothesis was as follows: could the use of short different amino acid sequence containing d-peptides in adduct detection confer any add-on value to that obtained with GSH? All “risky” agents’ resulted in the formation of several GSH adducts in the incubation mixture and with at least one peptide adduct with both microsomal preparations. Amlodipine did not form any adducts with any of the trapping agents. No GSH and peptide 2 and 3 adducts were found with caffeine, but with peptide 1 one adduct with human liver microsomes was detected. Ibuprofen produced one Peptide 1-adduct with human and mouse liver microsomes but not with GSH. In conclusion, GSH still remains the gold trapping standard for reactive metabolites. However, targeted d-peptides could provide additional information about protein binding potential of electrophilic agents, but their clinical significance needs to be clarified using a wider spectrum of chemicals together with other safety estimates.

Experimental electron density profiles of the mid-latitude lower ionosphere and winter anomaly

International Nuclear Information System (INIS)

Rapoport, Z.Ts.; Sinel'nikov, V.M.

1996-01-01

Summarized measurements of high-latitude electron density profiles of N e lower ionosphere, obtained at M100B meteorological rockets by precision method of coherent frequencies during 1979-1990 at the Volgograd test site (φ = 48 deg 41' N; λ = 44 deg 21 E), are presented. The profiles obtained represent average values of electron density at various altitudes of lower ionosphere (h = 70-100 km) during night and day time hours in winter and non winter periods. Increased electron density values during daytime hours in winter are related to winter anomaly phenomenon. 36 refs.; 1 fig

New secondary metabolites of phenylbutyrate in humans and rats.

Science.gov (United States)

Kasumov, Takhar; Brunengraber, Laura L; Comte, Blandine; Puchowicz, Michelle A; Jobbins, Kathryn; Thomas, Katherine; David, France; Kinman, Renee; Wehrli, Suzanne; Dahms, William; Kerr, Douglas; Nissim, Itzhak; Brunengraber, Henri

2004-01-01

Phenylbutyrate is used to treat inborn errors of ureagenesis, malignancies, cystic fibrosis, and thalassemia. High-dose phenylbutyrate therapy results in toxicity, the mechanism of which is unexplained. The known metabolites of phenylbutyrate are phenylacetate, phenylacetylglutamine, and phenylbutyrylglutamine. These are excreted in urine, accounting for a variable fraction of the dose. We identified new metabolites of phenylbutyrate in urine of normal humans and in perfused rat livers. These metabolites result from interference between the metabolism of phenylbutyrate and that of carbohydrates and lipids. The new metabolites fall into two categories, glucuronides and phenylbutyrate beta-oxidation side products. Two questions are raised by these data. First, is the nitrogen-excreting potential of phenylbutyrate diminished by ingestion of carbohydrates or lipids? Second, does competition between the metabolism of phenylbutyrate, carbohydrates, and lipids alter the profile of phenylbutyrate metabolites? Finally, we synthesized glycerol esters of phenylbutyrate. These are partially bioavailable in rats and could be used to administer large doses of phenylbutyrate in a sodium-free, noncaustic form.

HdhQ111 Mice Exhibit Tissue Specific Metabolite Profiles that Include Striatal Lipid Accumulation

Science.gov (United States)

Carroll, Jeffrey B.; Deik, Amy; Fossale, Elisa; Weston, Rory M.; Guide, Jolene R.; Arjomand, Jamshid; Kwak, Seung; Clish, Clary B.; MacDonald, Marcy E.

2015-01-01

The HTT CAG expansion mutation causes Huntington’s Disease and is associated with a wide range of cellular consequences, including altered metabolism. The mutant allele is expressed widely, in all tissues, but the striatum and cortex are especially vulnerable to its effects. To more fully understand this tissue-specificity, early in the disease process, we asked whether the metabolic impact of the mutant CAG expanded allele in heterozygous B6.HdhQ111/+ mice would be common across tissues, or whether tissues would have tissue-specific responses and whether such changes may be affected by diet. Specifically, we cross-sectionally examined steady state metabolite concentrations from a range of tissues (plasma, brown adipose tissue, cerebellum, striatum, liver, white adipose tissue), using an established liquid chromatography-mass spectrometry pipeline, from cohorts of 8 month old mutant and wild-type littermate mice that were fed one of two different high-fat diets. The differential response to diet highlighted a proportion of metabolites in all tissues, ranging from 3% (7/219) in the striatum to 12% (25/212) in white adipose tissue. By contrast, the mutant CAG-expanded allele primarily affected brain metabolites, with 14% (30/219) of metabolites significantly altered, compared to wild-type, in striatum and 11% (25/224) in the cerebellum. In general, diet and the CAG-expanded allele both elicited metabolite changes that were predominantly tissue-specific and non-overlapping, with evidence for mutation-by-diet interaction in peripheral tissues most affected by diet. Machine-learning approaches highlighted the accumulation of diverse lipid species as the most genotype-predictive metabolite changes in the striatum. Validation experiments in cell culture demonstrated that lipid accumulation was also a defining feature of mutant HdhQ111 striatal progenitor cells. Thus, metabolite-level responses to the CAG expansion mutation in vivo were tissue specific and most evident

HdhQ111 Mice Exhibit Tissue Specific Metabolite Profiles that Include Striatal Lipid Accumulation.

Directory of Open Access Journals (Sweden)

Jeffrey B Carroll

Full Text Available The HTT CAG expansion mutation causes Huntington's Disease and is associated with a wide range of cellular consequences, including altered metabolism. The mutant allele is expressed widely, in all tissues, but the striatum and cortex are especially vulnerable to its effects. To more fully understand this tissue-specificity, early in the disease process, we asked whether the metabolic impact of the mutant CAG expanded allele in heterozygous B6.HdhQ111/+ mice would be common across tissues, or whether tissues would have tissue-specific responses and whether such changes may be affected by diet. Specifically, we cross-sectionally examined steady state metabolite concentrations from a range of tissues (plasma, brown adipose tissue, cerebellum, striatum, liver, white adipose tissue, using an established liquid chromatography-mass spectrometry pipeline, from cohorts of 8 month old mutant and wild-type littermate mice that were fed one of two different high-fat diets. The differential response to diet highlighted a proportion of metabolites in all tissues, ranging from 3% (7/219 in the striatum to 12% (25/212 in white adipose tissue. By contrast, the mutant CAG-expanded allele primarily affected brain metabolites, with 14% (30/219 of metabolites significantly altered, compared to wild-type, in striatum and 11% (25/224 in the cerebellum. In general, diet and the CAG-expanded allele both elicited metabolite changes that were predominantly tissue-specific and non-overlapping, with evidence for mutation-by-diet interaction in peripheral tissues most affected by diet. Machine-learning approaches highlighted the accumulation of diverse lipid species as the most genotype-predictive metabolite changes in the striatum. Validation experiments in cell culture demonstrated that lipid accumulation was also a defining feature of mutant HdhQ111 striatal progenitor cells. Thus, metabolite-level responses to the CAG expansion mutation in vivo were tissue specific and

Efficient mining of myxobacterial metabolite profiles enabled by liquid chromatography-electrospray ionisation-time-of-flight mass spectrometry and compound-based principal component analysis

International Nuclear Information System (INIS)

Krug, Daniel; Zurek, Gabriela; Schneider, Birgit; Garcia, Ronald; Mueller, Rolf

2008-01-01

Bacteria producing secondary metabolites are an important source of natural products with highly diverse structures and biological activities. Developing methods to efficiently mine procaryotic secondary metabolomes for the presence of potentially novel natural products is therefore of considerable interest. Modern mass spectrometry-coupled liquid chromatography can effectively capture microbial metabolic diversity with ever improving sensitivity and accuracy. In addition, computational and statistical tools increasingly enable the targeted analysis and exploration of information-rich LC-MS datasets. In this article, we describe the use of such techniques for the characterization of myxobacterial secondary metabolomes. Using accurate mass data from high-resolution ESI-TOF measurements, target screening has facilitated the rapid identification of known myxobacterial metabolites in extracts from nine Myxococcus species. Furthermore, principal component analysis (PCA), implementing an advanced compound-based bucketing approach, readily revealed the presence of further compounds which contribute to variation among the metabolite profiles under investigation. The generation of molecular formulae for putative novel compounds with high confidence due to evaluation of both exact mass position and isotopic pattern, is exemplified as an important key for de-replication and prioritization of candidates for further characterization

Algorithm Development for Multi-Energy SXR based Electron Temperature Profile Reconstruction

Science.gov (United States)

Clayton, D. J.; Tritz, K.; Finkenthal, M.; Kumar, D.; Stutman, D.

2012-10-01

New techniques utilizing computational tools such as neural networks and genetic algorithms are being developed to infer plasma electron temperature profiles on fast time scales (> 10 kHz) from multi-energy soft-x-ray (ME-SXR) diagnostics. Traditionally, a two-foil SXR technique, using the ratio of filtered continuum emission measured by two SXR detectors, has been employed on fusion devices as an indirect method of measuring electron temperature. However, these measurements can be susceptible to large errors due to uncertainties in time-evolving impurity density profiles, leading to unreliable temperature measurements. To correct this problem, measurements using ME-SXR diagnostics, which use three or more filtered SXR arrays to distinguish line and continuum emission from various impurities, in conjunction with constraints from spectroscopic diagnostics, can be used to account for unknown or time evolving impurity profiles [K. Tritz et al, Bull. Am. Phys. Soc. Vol. 56, No. 12 (2011), PP9.00067]. On NSTX, ME-SXR diagnostics can be used for fast (10-100 kHz) temperature profile measurements, using a Thomson scattering diagnostic (60 Hz) for periodic normalization. The use of more advanced algorithms, such as neural network processing, can decouple the reconstruction of the temperature profile from spectral modeling.

Assessment of DDT and Metabolites in Soil and Sediment of Potentially Contaminated Areas of Belém, Amazon Region, Brazil.

Science.gov (United States)

Rodrigues, Andreia Oliveira; de Souza, Larissa Costa; da Silva Rocha, Cássia Christina; da Costa, Amilton Cesar Gomes; de Alcântara Mendes, Rosivaldo

2017-07-01

The aim of this study was to evaluate the distribution of DDT and metabolites in surface soils and soil profiles from two areas containing deposits of obsolete pesticides in Belém, Amazon Region, Brazil. DDT and metabolites were extracted by microwave assisted extraction and analyzed by gas chromatography with electron capture detection. Concentrations of total DDT in surface soil samples ranged from 64.22 mg kg -1 in area 1 (A1) to 447.84 mg kg -1 in area 2 (A2). Lower levels were found in soil profiles than at the surface (6.21-21.17 mg kg -1 in A1 and 36.13-113.66 mg kg -1 in A2). pp'-DDT, pp'-DDE and pp'-DDD were detected in sediments at levels of 2.01, 0.96 and 0.35 mg kg -1 , respectively. The ratio (DDE + DDD)/ΣDDT was low indicating the recent introduction of DDT to the environment in the two study areas, through the volatilization and atmospheric deposition of the obsolete pesticides.

Behavior of the bottomside electron density profile over Pruhonice

Czech Academy of Sciences Publication Activity Database

Mosert, M.; Burešová, Dalia; Ezquer, R.; Mansilla, G.

2004-01-01

Roč. 34, č. 9 (2004), s. 1982-1989 ISSN 0273-1177 R&D Projects: GA AV ČR IAA3042102 Institutional research plan: CEZ:AV0Z3042911 Keywords : Electron density profiles * Variability Subject RIV: DG - Athmosphere Sciences, Meteorology Impact factor: 0.548, year: 2004

Effect of Dietary Forage to Concentrate Ratios on Dynamic Profile Changes and Interactions of Ruminal Microbiota and Metabolites in Holstein Heifers

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Jun Zhang

2017-11-01

Full Text Available A better understanding of global ruminal microbiota and metabolites under extensive feeding conditions is a prerequisite for optimizing rumen function and improving ruminant feed efficiency. Furthermore, the gap between the information on the ruminal microbiota and metabolites needs to be bridged. The aim of this study was to investigate the effects of a wide range of forage to concentrate ratios (F:C on changes and interactions of ruminal microbiota and metabolites. Four diets with different F:C (80:20, 60:40, 40:60, and 20:80 were limit-fed to 24 Holstein heifers, and Illumina MiSeq sequencing and gas chromatography time-of-flight/mass spectrometry were used to investigate the profile changes of the ruminal microbes and metabolites, and the interaction between them. The predominant bacterial phyla in the rumen were Bacteroidetes (57.2 ± 2.6% and Firmicutes (26.8 ± 1.6%, and the predominant anaerobic fungi were Neocallimastigomycota (64.3 ± 3.8% and Ascomycota (22.6 ± 2.4%. In total, 44, 9, 25, and 2 genera, respectively, were identified as the core rumen bacteria, ciliate protozoa, anaerobic fungi, and archaea communities across all samples. An increased concentrate level linearly decreased the relative abundance of cellulolytic bacteria and ciliates, namely Fibrobacter, Succinimonas, Polyplastron, and Ostracodinium (q < 0.05, and linearly increased the relative abundance of Entodinium (q = 0.04, which is a non-fibrous carbohydrate degrader. Dietary F:C had no effect on the communities of anaerobic fungi and archaea. Rumen metabolomics analysis revealed that ruminal amino acids, lipids, organic acids, and carbohydrates were altered significantly by altering the dietary F:C. With increasing dietary concentrate levels, the proportions of propionate and butyrate linearly increased in the rumen (P ≤ 0.01. Correlation analysis revealed that there was some utilization relationship or productive association between candidate metabolites and

Urinary metabolite profiling of flavonoids in Chinese volunteers after consumption of orange juice by UFLC-Q-TOF-MS/MS.

Science.gov (United States)

Zeng, Xuan; Su, Weiwei; Bai, Yang; Chen, Taobin; Yan, Zenghao; Wang, Jiawei; Su, Minmin; Zheng, Yuying; Peng, Wei; Yao, Hongliang

2017-09-01

The metabolism of flavonoids derived from orange juice in Chinese volunteers has not been well investigated. With the ultra-fast liquid chromatography-quadrupole-time-of-flight tandem mass spectrometry (UFLC-Q-TOF-MS/MS) system, orange juice-derived flavonoids, as well as metabolites contained in urine collected from healthy Chinese volunteers after consumption of 250mL orange juice, were systematically identified and quantified. Finally, a total of 9 flavonoids and 30 metabolites were detected. Obtained results revealed that flavonoids derived from orange juice underwent extensive phase II metabolism in human, mainly comprising glucuronidation and sulfation. The overall recovery of the primary flavonoid aglycones, i.e., naringenin and hesperetin, were both approximately equivalent 22% of intake, primarily occurred in 4-12h post consumption. Meanwhile, additional 35 phenolic catabolites were identified in urine collected post consumption. However, it is difficult to determine the exact amounts of phenolic catabolites derived from specific flavonoid due to the interference of diets and other flavonoids. This work would be valuable for the clarification of metabolic profiles for flavonoids in Chinese population. Copyright © 2017 Elsevier B.V. All rights reserved.

Integrating Multiple Analytical Datasets to Compare Metabolite Profiles of Mouse Colonic-Cecal Contents and Feces.

Science.gov (United States)

Zeng, Huawei; Grapov, Dmitry; Jackson, Matthew I; Fahrmann, Johannes; Fiehn, Oliver; Combs, Gerald F

2015-09-11

The pattern of metabolites produced by the gut microbiome comprises a phenotype indicative of the means by which that microbiome affects the gut. We characterized that phenotype in mice by conducting metabolomic analyses of the colonic-cecal contents, comparing that to the metabolite patterns of feces in order to determine the suitability of fecal specimens as proxies for assessing the metabolic impact of the gut microbiome. We detected a total of 270 low molecular weight metabolites in colonic-cecal contents and feces by gas chromatograph, time-of-flight mass spectrometry (GC-TOF) and ultra-high performance liquid chromatography, quadrapole time-of-flight mass spectrometry (UPLC-Q-TOF). Of that number, 251 (93%) were present in both types of specimen, representing almost all known biochemical pathways related to the amino acid, carbohydrate, energy, lipid, membrane transport, nucleotide, genetic information processing, and cancer-related metabolism. A total of 115 metabolites differed significantly in relative abundance between both colonic-cecal contents and feces. These data comprise the first characterization of relationships among metabolites present in the colonic-cecal contents and feces in a healthy mouse model, and shows that feces can be a useful proxy for assessing the pattern of metabolites to which the colonic mucosum is exposed.

Integrating Multiple Analytical Datasets to Compare Metabolite Profiles of Mouse Colonic-Cecal Contents and Feces

Directory of Open Access Journals (Sweden)

Huawei Zeng

2015-09-01

Full Text Available The pattern of metabolites produced by the gut microbiome comprises a phenotype indicative of the means by which that microbiome affects the gut. We characterized that phenotype in mice by conducting metabolomic analyses of the colonic-cecal contents, comparing that to the metabolite patterns of feces in order to determine the suitability of fecal specimens as proxies for assessing the metabolic impact of the gut microbiome. We detected a total of 270 low molecular weight metabolites in colonic-cecal contents and feces by gas chromatograph, time-of-flight mass spectrometry (GC-TOF and ultra-high performance liquid chromatography, quadrapole time-of-flight mass spectrometry (UPLC-Q-TOF. Of that number, 251 (93% were present in both types of specimen, representing almost all known biochemical pathways related to the amino acid, carbohydrate, energy, lipid, membrane transport, nucleotide, genetic information processing, and cancer-related metabolism. A total of 115 metabolites differed significantly in relative abundance between both colonic-cecal contents and feces. These data comprise the first characterization of relationships among metabolites present in the colonic-cecal contents and feces in a healthy mouse model, and shows that feces can be a useful proxy for assessing the pattern of metabolites to which the colonic mucosum is exposed.

De-novo RNA sequencing and metabolite profiling to identify genes involved in anthocyanin biosynthesis in Korean black raspberry (Rubus coreanus Miquel.

Directory of Open Access Journals (Sweden)

Tae Kyung Hyun

Full Text Available The Korean black raspberry (Rubus coreanus Miquel, KB on ripening is usually consumed as fresh fruit, whereas the unripe KB has been widely used as a source of traditional herbal medicine. Such a stage specific utilization of KB has been assumed due to the changing metabolite profile during fruit ripening process, but so far molecular and biochemical changes during its fruit maturation are poorly understood. To analyze biochemical changes during fruit ripening process at molecular level, firstly, we have sequenced, assembled, and annotated the transcriptome of KB fruits. Over 4.86 Gb of normalized cDNA prepared from fruits was sequenced using Illumina HiSeq™ 2000, and assembled into 43,723 unigenes. Secondly, we have reported that alterations in anthocyanins and proanthocyanidins are the major factors facilitating variations in these stages of fruits. In addition, up-regulation of F3'H1, DFR4 and LDOX1 resulted in the accumulation of cyanidin derivatives during the ripening process of KB, indicating the positive relationship between the expression of anthocyanin biosynthetic genes and the anthocyanin accumulation. Furthermore, the ability of RcMCHI2 (R. coreanus Miquel chalcone flavanone isomerase 2 gene to complement Arabidopsis transparent testa 5 mutant supported the feasibility of our transcriptome library to provide the gene resources for improving plant nutrition and pigmentation. Taken together, these datasets obtained from transcriptome library and metabolic profiling would be helpful to define the gene-metabolite relationships in this non-model plant.

A diet rich in high-glucoraphanin broccoli interacts with genotype to reduce discordance in plasma metabolite profiles by modulating mitochondrial function123

Science.gov (United States)

Armah, Charlotte N; Traka, Maria H; Dainty, Jack R; Defernez, Marianne; Janssens, Astrid; Leung, Wing; Doleman, Joanne F; Potter, John F

2013-01-01

Background: Observational and experimental studies suggest that diets rich in cruciferous vegetables and glucosinolates may reduce the risk of cancer and cardiovascular disease (CVD). Objective: We tested the hypothesis that a 12-wk dietary intervention with high-glucoraphanin (HG) broccoli would modify biomarkers of CVD risk and plasma metabolite profiles to a greater extent than interventions with standard broccoli or peas. Design: Subjects were randomly assigned to consume 400 g standard broccoli, 400 g HG broccoli, or 400 g peas each week for 12 wk, with no other dietary restrictions. Biomarkers of CVD risk and 347 plasma metabolites were quantified before and after the intervention. Results: No significant differences in the effects of the diets on biomarkers of CVD risk were found. Multivariate analyses of plasma metabolites identified 2 discrete phenotypic responses to diet in individuals within the HG broccoli arm, differentiated by single nucleotide polymorphisms associated with the PAPOLG gene. Univariate analysis showed effects of sex (P broccoli arm, the consequence of the intervention was to reduce variation in lipid and amino acid metabolites, tricarboxylic acid (TCA) cycle intermediates, and acylcarnitines between the 2 PAPOLG genotypes. Conclusions: The metabolic changes observed with the HG broccoli diet are consistent with a rebalancing of anaplerotic and cataplerotic reactions and enhanced integration of fatty acid β-oxidation with TCA cycle activity. These modifications may contribute to the reduction in cancer risk associated with diets that are rich in cruciferous vegetables. This trial was registered at clinicaltrials.gov as NCT01114399. PMID:23964055

Development of a high-resolution electron-beam profile monitor using Fresnel zone plates

International Nuclear Information System (INIS)

Nakamura, Norio; Sakai, Hiroshi; Muto, Toshiya; Hayano, Hitoshi

2004-01-01

We present a high-resolution and real-time beam profile monitor using Fresnel zone plates (FZPs) developed in the KEK-ATF damping ring. The monitor system has an X-ray imaging optics with two FZPs. In this monitor, the synchrotron radiation from the electron beam at the bending magnet is monochromatized by a crystal monochromator and the transverse electron beam image is twenty-times magnified by the two FZPs and detected on an X-ray CCD camera. The expected spatial resolution for the selected photon energy of 3.235 keV is less than 1 μm. With the beam profile monitor, we succeeded in obtaining a clear electron-beam image and measuring the extremely small beam size less than 10 μm. It is greatly expected that the beam profile monitor will be used in high-brilliance light sources and low-emittance accelerators. (author)

A robust fibre laser system for electro-optic electron bunch profile measurements at FLASH

Energy Technology Data Exchange (ETDEWEB)

Wissmann, Laurens-Georg

2012-08-15

For the electro-optic measurement of electron bunch profiles at FLASH a robust ytterbium doped fibre laser (YDFL) system has been developed consisting of a laser oscillator and a two-staged amplifier. The oscillator is designed to meet the specifications of high reliability and low noise operation. The amplifier makes use of tailored nonlinearity to enhance the spectral bandwidth of the output laser pulses. Active repetition rate control enables sub-picosecond synchronisation of the laser to the accelerator reference RF. Using a two-stage gating scheme the output pulse train repetition rate is adopted to the accelerator repetition rate. An experimental site used for electro-optic electron bunch diagnostics has been redesigned to support single-shot bunch profile measurements based on spectral decoding. An existing bunch profile monitor with a similar laser system was upgraded and electro-optic bunch profile measurements were conducted, allowing for a comparison with measurements done with other longitudinal electron bunch diagnostics and with former measurements.

A robust fibre laser system for electro-optic electron bunch profile measurements at FLASH

International Nuclear Information System (INIS)

Wissmann, Laurens-Georg

2012-08-01

For the electro-optic measurement of electron bunch profiles at FLASH a robust ytterbium doped fibre laser (YDFL) system has been developed consisting of a laser oscillator and a two-staged amplifier. The oscillator is designed to meet the specifications of high reliability and low noise operation. The amplifier makes use of tailored nonlinearity to enhance the spectral bandwidth of the output laser pulses. Active repetition rate control enables sub-picosecond synchronisation of the laser to the accelerator reference RF. Using a two-stage gating scheme the output pulse train repetition rate is adopted to the accelerator repetition rate. An experimental site used for electro-optic electron bunch diagnostics has been redesigned to support single-shot bunch profile measurements based on spectral decoding. An existing bunch profile monitor with a similar laser system was upgraded and electro-optic bunch profile measurements were conducted, allowing for a comparison with measurements done with other longitudinal electron bunch diagnostics and with former measurements.

HPLC-ICP-MS compared with radiochemical detection for metabolite profiling of H-3-bromohexine in rat urine and faeces

DEFF Research Database (Denmark)

Jensen, B.P.; Gammelgaard, B.; Hansen, S.H.

2005-01-01

H-3-Bromohexine was dosed to rats as a model compound to allow comparison of HPLC-ICP-MS detection on bromine to radiochemical detection in an in vivo drug metabolism study. Metabolite profiles were obtained in urine and faeces extracts. No influence of the methanol gradient on the bromine response...... was observed in the range of 18 - 75% methanol. The sensitivity obtained by HPLC- ICP-MS was almost two orders of magnitude better than on-line H-3 radiochemical detection. For ICP- MS, the limit of detection was calculated to be 69 nM Br ( injection volume 100 mu l), corresponding to an absolute limit...

Ion transition heights from topside electron density profiles

International Nuclear Information System (INIS)

Titheridge, J.E.

1976-01-01

Theoretical electron density profiles are calculated for the topside ionosphere to determine the major factors controlling the profile shape. Only the mean temperature, the vertical temperature gradient and the O + /H + ion transition height are important. Vertical proton fluxes alter the ion transition height but have no other effect on the profile shape. Diffusive equilibrium profiles including only these three effects fit observed profiles, at all latitudes, to within experimental accuracy. Values of plasma temperature, temperature gradient and ion transition height hsub(T) were determined by fitting theoretical models to 60,000 experimental profiles obtained from Alouette 1 ionograms, at latitudes of 75 0 S to 85 0 N near solar minimum. Inside the plasmasphere hsub(T) varies from about 500 km on winter nights to 850 km on summer days. Diurnal variations are caused primarily by the production and loss of O + in the ionosphere. The approximately constant winter night value of hsub(T) is close to the level for chemical equilibrium. In summer hsub(T) is always above the equilibrium level, giving a continual production of protons which travel along lines of force to aid in maintaining the conjugate winter night ionosphere. Outside the plasmasphere hsub(T) is 300 to 600 km above the equilibrium level at all times. This implies a continual near-limiting upwards flux of protons which persists down to latitudes of about 60 0 at night and 50 0 during the day. (author)

Differences in fecal microbial metabolites and microbiota of children with autism spectrum disorders.

Science.gov (United States)

Kang, Dae-Wook; Ilhan, Zehra Esra; Isern, Nancy G; Hoyt, David W; Howsmon, Daniel P; Shaffer, Michael; Lozupone, Catherine A; Hahn, Juergen; Adams, James B; Krajmalnik-Brown, Rosa

2018-02-01

Evidence supporting that gut problems are linked to ASD symptoms has been accumulating both in humans and animal models of ASD. Gut microbes and their metabolites may be linked not only to GI problems but also to ASD behavior symptoms. Despite this high interest, most previous studies have looked mainly at microbial structure, and studies on fecal metabolites are rare in the context of ASD. Thus, we aimed to detect fecal metabolites that may be present at significantly different concentrations between 21 children with ASD and 23 neurotypical children and to investigate its possible link to human gut microbiome. Using 1 H-NMR spectroscopy and 16S rRNA gene amplicon sequencing, we examined metabolite profiles and microbial compositions in fecal samples, respectively. Of the 59 metabolites detected, isopropanol concentrations were significantly higher in feces of children with ASD after multiple testing corrections. We also observed similar trends of fecal metabolites to previous studies; children with ASD have higher fecal p-cresol and possibly lower GABA concentrations. In addition, Fisher Discriminant Analysis (FDA) with leave-out-validation suggested that a group of metabolites-caprate, nicotinate, glutamine, thymine, and aspartate-may potentially function as a modest biomarker to separate ASD participants from the neurotypical group (78% sensitivity and 81% specificity). Consistent with our previous Arizona cohort study, we also confirmed lower gut microbial diversity and reduced relative abundances of phylotypes most closely related to Prevotella copri in children with ASD. After multiple testing corrections, we also learned that relative abundances of Feacalibacterium prausnitzii and Haemophilus parainfluenzae were lower in feces of children with ASD. Despite a relatively short list of fecal metabolites, the data in this study support that children with ASD have altered metabolite profiles in feces when compared with neurotypical children and warrant further

Differences in fecal microbial metabolites and microbiota of children with autism spectrum disorders

Energy Technology Data Exchange (ETDEWEB)

Kang, Dae-Wook; Ilhan, Zehra Esra; Isern, Nancy G.; Hoyt, David W.; Howsmon, Daniel P.; Shaffer, Michael; Lozupone, Catherine A.; Hahn, Juergen; Adams, James B.; Krajmalnik-Brown, Rosa

2018-02-01

Evidence supporting that gut problems are linked to ASD symptoms has been accumulating both in humans and animal models of ASD. Gut microbes and their metabolites may be linked not only to GI problems but also to ASD behavior symptoms. Despite this high interest, most previous studies have looked mainly at microbial structure, and studies on fecal metabolites are rare in the context of ASD. Thus, we aimed to detect fecal metabolites that may be present at significantly different concentrations between 21 children with ASD and 23 neurotypical children and to investigate its possible link to human gut microbiome. Using NMR spectroscopy and 16S rRNA gene amplicon sequencing, we examined metabolite profiles and microbial compositions in fecal samples, respectively. Of the 59 metabolites detected, isopropanol concentrations were significantly higher in feces of children with ASD after multiple testing corrections. We also observed similar trends of fecal metabolites to previous studies; children with ASD have higher fecal p-cresol and possibly lower GABA concentrations. In addition, Fisher Discriminant Analysis (FDA) with leave-out-validation suggested that a group of metabolites- caprate, nicotinate, glutamine, thymine, and aspartate- may potentially function as a biomarker to separate ASD participants from the neurotypical group (78% sensitivity and 81% specificity). Consistent with our previous Arizona cohort study, we also confirmed lower gut microbial diversity and reduced relative abundances of Prevotella copri in children with ASD. After multiple testing corrections, we also learned that relative abundances of Feacalibacterium prausnitzii and Haemophilus parainfluenzae were lower in feces of children with ASD. Despite a relatively short list of fecal metabolites, the data in this study support that children with ASD have altered metabolite profiles in feces when compared with neurotypical children and warrant further investigation of metabolites in larger cohorts.

Intracellular metabolite profiling of Saccharomyces cerevisiae evolved under furfural

OpenAIRE

Jung, Young Hoon; Kim, Sooah; Yang, Jungwoo; Seo, Jin?Ho; Kim, Kyoung Heon

2016-01-01

Summary Furfural, one of the most common inhibitors in pre?treatment hydrolysates, reduces the cell growth and ethanol production of yeast. Evolutionary engineering has been used as a selection scheme to obtain yeast strains that exhibit furfural tolerance. However, the response of Saccharomyces cerevisiae to furfural at the metabolite level during evolution remains unknown. In this study, evolutionary engineering and metabolomic analyses were applied to determine the effects of furfural on y...

Metabolite variability in Caribbean sponges of the genus Aplysina

Directory of Open Access Journals (Sweden)

Monica Puyana

Full Text Available Abstract Sponges of the genus Aplysina are among the most common benthic animals on reefs of the Caribbean, and display a wide diversity of morphologies and colors. Tissues of these sponges lack mineralized skeletal elements, but contain a dense spongin skeleton and an elaborate series of tyrosine-derived brominated alkaloid metabolites that function as chemical defenses against predatory fishes, but do not deter some molluscs. Among the earliest marine natural products to be isolated and identified, these metabolites remain the subject of intense interest for commercial applications because of their activities in various bioassays. In this study, crude organic extracts from 253 sponges from ten morphotypes among the species Aplysina archeri,Aplysina bathyphila,Aplysina cauliformis,Aplysina fistularis,Aplysina fulva,A. insularis, and Aplysina lacunosa were analyzed by liquid chromatography–mass spectrometry (LC–MS to characterize the pattern of intra- and interspecific variabilities of the twelve major secondary metabolites present therein. Patterns across Aplysina species ranged from the presence of mostly a single compound, fistularin-3, in A. cauliformis, to a mixture of metabolites present in the other species. These patterns did not support the biotransformation hypothesis for conversion of large molecular weight molecules to smaller ones for the purpose of enhanced defense. Discriminant analyses of the metabolite data revealed strong taxonomic patterns that support a close relationship between A. fistularis,A. fulva and A. insularis, while two morphotypes of A. cauliformis (lilac creeping vs. brown erect were very distinct. Two morphotypes of A. lacunosa, one with hard tissue consistency, the other soft and thought to belong to a separate genus (Suberea, had very similar chemical profiles. Of the twelve metabolites found among samples, variation in fistularin-3, dideoxyfistularin-3 and hydroxyaerothionin provided the most predictive

Automated Processing of ISIS Topside Ionograms into Electron Density Profiles

Science.gov (United States)

Reinisch, bodo W.; Huang, Xueqin; Bilitza, Dieter; Hills, H. Kent

2004-01-01

Modeling of the topside ionosphere has for the most part relied on just a few years of data from topside sounder satellites. The widely used Bent et al. (1972) model, for example, is based on only 50,000 Alouette 1 profiles. The International Reference Ionosphere (IRI) (Bilitza, 1990, 2001) uses an analytical description of the graphs and tables provided by Bent et al. (1972). The Alouette 1, 2 and ISIS 1, 2 topside sounder satellites of the sixties and seventies were ahead of their times in terms of the sheer volume of data obtained and in terms of the computer and software requirements for data analysis. As a result, only a small percentage of the collected topside ionograms was converted into electron density profiles. Recently, a NASA-funded data restoration project has undertaken and is continuing the process of digitizing the Alouette/ISIS ionograms from the analog 7-track tapes. Our project involves the automated processing of these digital ionograms into electron density profiles. The project accomplished a set of important goals that will have a major impact on understanding and modeling of the topside ionosphere: (1) The TOPside Ionogram Scaling and True height inversion (TOPIST) software was developed for the automated scaling and inversion of topside ionograms. (2) The TOPIST software was applied to the over 300,000 ISIS-2 topside ionograms that had been digitized in the fkamework of a separate AISRP project (PI: R.F. Benson). (3) The new TOPIST-produced database of global electron density profiles for the topside ionosphere were made publicly available through NASA s National Space Science Data Center (NSSDC) ftp archive at . (4) Earlier Alouette 1,2 and ISIS 1, 2 data sets of electron density profiles from manual scaling of selected sets of ionograms were converted fiom a highly-compressed binary format into a user-friendly ASCII format and made publicly available through nssdcftp.gsfc.nasa.gov. The new database for the topside ionosphere established

Metabolite profile of the tomato dwarf cultivar Micro-Tom and comparative response to saline and nutritional stresses with regard to a commercial cultivar.

Science.gov (United States)

Flores, Pilar; Hernández, Virginia; Hellín, Pilar; Fenoll, Jose; Cava, Juana; Mestre, Teresa; Martínez, Vicente

2016-03-30

The dwarf tomato variety Micro-Tom has been used as a plant model for studies of plant development. However, its response to environmental and agricultural factors has not been well studied. This work studies the phytochemical content of Micro-Tom tomato and its comparative response to saline and nutritional (N, K and Ca) stresses with regard to a commercial variety. The chromatographic profiles of Micro-Tom were similar to those of the commercial variety and the only differences appear to be the concentration of the components. In Micro-Tom, the concentrations of sugars and organic acids increased by salinity in a lesser extent than in Optima. Moreover, contrary to that observed in the commercial variety, phenolic compounds and vitamin C did not increase by salinity in the dwarf variety. However, both varieties increased similarly the concentrations of carotenoids under saline conditions. Finally, fruit yield and most primary and secondary metabolite concentrations in Micro-Tom were not affected by N, K or Ca limitation. The mutations leading to the dwarf phenotype did not greatly alter the metabolite profiles but studies using Micro-Tom as a plant model should consider the lower capacity for sugars and organic acids under saline conditions and the greater tolerance to nutrient limitation of the dwarf variety. © 2015 Society of Chemical Industry.

Antistaphylococcal activity and metabolite profiling of manuka honey (Leptospermum scoparium L.) after in vitro simulated digestion.

Science.gov (United States)

Mannina, Luisa; Sobolev, Anatoly P; Coppo, Erika; Di Lorenzo, Arianna; Nabavi, Seyed Mohammad; Marchese, Anna; Daglia, Maria

2016-03-01

The antistaphylococcal activity against methicillin-susceptible and -resistant Staphylococcus aureus and the metabolite profiling of manuka honey (MH) were investigated before and after in vitro simulated gastric (GD) and gastroduodenal (GDD) digestions. Undigested manuka honey showed antibacterial activity against all the tested strains, the GD sample showed no activity against S. aureus, and the GDD honey showed an antistaphylococcal activity, which was slightly reduced in comparison with the undigested sample. To explain these results, methylglyoxal (MGO), to which most of the antibacterial activity of MH is ascribed, was subjected to in vitro simulated GD and GDD. After digestion, MGO showed antibacterial activity at concentrations definitively higher than those registered in digested MH samples. These results showed that the antistaphylococcal activity registered after digestion cannot be ascribed to MGO. Thus metabolite analysis, carried out using an explorative untargeted NMR-based approach and a targeted RP-HPLC-PAD-ESI-MSn analysis focused on bio-active substances, was used to highlight the chemical modifications occurring from digestion. The results showed that (1) the level of MGO decreases and (2) the content of aromatic compounds, such as leptosin and methyl syringate, markers of manuka honey, was stable under gastric and gastroduodenal conditions, whereas (3) the levels of acetic and lactic acids increase in particular after gastroduodenal digestion, being 1.5 and 2.8 times higher in GDD-MH than in UND-MH, respectively. Overall, the results obtained from chemical analysis provide at least a partial explanation of the registered antibacterial activity observed after gastroduodenal digestion.

Metabolite profiling of a diverse collection of wheat lines using ultraperformance liquid chromatography coupled with time-of-flight mass spectrometry.

Directory of Open Access Journals (Sweden)

Shawna B Matthews

Full Text Available Genetic differences among major types of wheat are well characterized; however, little is known about how these distinctions affect the small molecule profile of the wheat seed. Ethanol/water (65% v/v extracts of seed from 45 wheat lines representing 3 genetically distinct classes, tetraploid durum (Triticum turgidum subspecies durum (DW and hexaploid hard and soft bread wheat (T. aestivum subspecies aestivum (BW were subjected to ultraperformance liquid chromatography coupled with time-of-flight mass spectrometry (UPLC-TOF-MS. Discriminant analyses distinguished DW from BW with 100% accuracy due to differences in expression of nonpolar and polar ions, with differences attributed to sterol lipids/fatty acids and phospholipids/glycerolipids, respectively. Hard versus soft BW was distinguished with 100% accuracy by polar ions, with differences attributed to heterocyclic amines and polyketides versus phospholipid ions, respectively. This work provides a foundation for identification of metabolite profiles associated with desirable agronomic and human health traits and for assessing how environmental factors impact these characteristics.

Circulating Metabolite Predictors of Glycemia in Middle-Aged Men and Women

OpenAIRE

W?rtz, Peter; Tiainen, Mika; M?kinen, Ville-Petteri; Kangas, Antti J.; Soininen, Pasi; Saltevo, Juha; Kein?nen-Kiukaanniemi, Sirkka; M?ntyselk?, Pekka; Lehtim?ki, Terho; Laakso, Markku; Jula, Antti; K?h?nen, Mika; Vanhala, Mauno; Ala-Korpela, Mika

2012-01-01

OBJECTIVE Metabolite predictors of deteriorating glucose tolerance may elucidate the pathogenesis of type 2 diabetes. We investigated associations of circulating metabolites from high-throughput profiling with fasting and postload glycemia cross-sectionally and prospectively on the population level. RESEARCH DESIGN AND METHODS Oral glucose tolerance was assessed in two Finnish, population-based studies consisting of 1,873 individuals (mean age 52 years, 58% women) and reexamined after 6.5 yea...

LC-MS based analysis of secondary metabolites from Chaetomium and Stachybotrys growth in indoor environments

DEFF Research Database (Denmark)

Dosen, Ina

of causing negative health impact. With this in mind, a prime goal of this PhD study was to develop and optimize methods for qualitative and semi-quantitative analysis of secondary metabolites and bioactive compounds produced by Stachybotrys spp. and Chaetomium spp. The main analytical technique used...... and not included in the library, as well as tentatively identified compounds. Metabolite profiling of Stachybotrys spp. and Chaetomium spp. was performed in pure agar cultures. Thereafter, mapped secondary metabolites were screened for in extracts of artificially inoculated building materials and materials from...... analytical tools were applied to the analysis of naturally contaminated building materials, where presence of all previously mapped metabolites was confirmed. Work done on Stachybotrys spp showed no significant difference in metabolite profiles obtained in vitro and in vivo. Concurrently the study...

Unbiased metabolite profiling by liquid chromatography-quadrupole time-of-flight mass spectrometry and multivariate data analysis for herbal authentication: classification of seven Lonicera species flower buds.

Science.gov (United States)

Gao, Wen; Yang, Hua; Qi, Lian-Wen; Liu, E-Hu; Ren, Mei-Ting; Yan, Yu-Ting; Chen, Jun; Li, Ping

2012-07-06

Plant-based medicines become increasingly popular over the world. Authentication of herbal raw materials is important to ensure their safety and efficacy. Some herbs belonging to closely related species but differing in medicinal properties are difficult to be identified because of similar morphological and microscopic characteristics. Chromatographic fingerprinting is an alternative method to distinguish them. Existing approaches do not allow a comprehensive analysis for herbal authentication. We have now developed a strategy consisting of (1) full metabolic profiling of herbal medicines by rapid resolution liquid chromatography (RRLC) combined with quadrupole time-of-flight mass spectrometry (QTOF MS), (2) global analysis of non-targeted compounds by molecular feature extraction algorithm, (3) multivariate statistical analysis for classification and prediction, and (4) marker compounds characterization. This approach has provided a fast and unbiased comparative multivariate analysis of the metabolite composition of 33-batch samples covering seven Lonicera species. Individual metabolic profiles are performed at the level of molecular fragments without prior structural assignment. In the entire set, the obtained classifier for seven Lonicera species flower buds showed good prediction performance and a total of 82 statistically different components were rapidly obtained by the strategy. The elemental compositions of discriminative metabolites were characterized by the accurate mass measurement of the pseudomolecular ions and their chemical types were assigned by the MS/MS spectra. The high-resolution, comprehensive and unbiased strategy for metabolite data analysis presented here is powerful and opens the new direction of authentication in herbal analysis. Copyright © 2012 Elsevier B.V. All rights reserved.

Effect of the systemic versus inhalatory administration of synthetic glucocorticoids on the urinary steroid profile as studied by gas chromatography-mass spectrometry

International Nuclear Information System (INIS)

Mazzarino, Monica; Rossi, Francesca; Giacomelli, Laura; Botre, Francesco

2006-01-01

This paper presents a gas chromatography-mass spectrometry (GC-MS) study carried out on human urine to verify whether the administration of glucocorticoids can affect the urinary steroid profile, and especially the levels of endogenous glucocorticoids, androgens and their main metabolites. Betamethasone and beclomethasone, administered either systemically (per os or i.m.) or locally (by inhalation) have been studied. The determination of the urinary levels of endogenous glucocorticoids and androgens was carried out by GC-MS in electron impact ionization mode. Data were evaluated taking into account the baseline individual variability, and compared with values obtained on a control group. Detectable differences were recorded in the steroids metabolites excretion profiles between men and women. The circadian variability of the steroid profile was the same for both sexes, showing a maximum during the morning hours. After systemic treatment with synthetic glucocorticoids, the relative urinary concentrations of corticosteroids, androgens and of their metabolites were significantly altered, recording a transient decrease of the concentration of cortisol and tetrahydrocortisol and a parallel, although less pronounced, increase of the concentration of testosterone, epitestosterone and related androgenic steroids; while no effects were recorded if the administration was by inhalation

Effect of the systemic versus inhalatory administration of synthetic glucocorticoids on the urinary steroid profile as studied by gas chromatography-mass spectrometry

Energy Technology Data Exchange (ETDEWEB)

Mazzarino, Monica [Laboratorio Antidoping, Federazione Medico Sportiva Italiana, Largo Giulio Onesti 1, 00197 Rome (Italy); Rossi, Francesca [Laboratorio Antidoping, Federazione Medico Sportiva Italiana, Largo Giulio Onesti 1, 00197 Rome (Italy); Giacomelli, Laura [Dipartimento di Scienze Chirurgiche, Universita La Sapienza, Viale Regina Elena 324, 00161 Rome (Italy); Botre, Francesco [Laboratorio Antidoping, Federazione Medico Sportiva Italiana, Largo Giulio Onesti 1, 00197 Rome (Italy) and Dipartimento CGMIA, Universita La Sapienza, Via del Castro Laurenziano 9, 00161 Rome (Italy)]. E-mail: francesco.botre@uniroma1.it

2006-02-10

This paper presents a gas chromatography-mass spectrometry (GC-MS) study carried out on human urine to verify whether the administration of glucocorticoids can affect the urinary steroid profile, and especially the levels of endogenous glucocorticoids, androgens and their main metabolites. Betamethasone and beclomethasone, administered either systemically (per os or i.m.) or locally (by inhalation) have been studied. The determination of the urinary levels of endogenous glucocorticoids and androgens was carried out by GC-MS in electron impact ionization mode. Data were evaluated taking into account the baseline individual variability, and compared with values obtained on a control group. Detectable differences were recorded in the steroids metabolites excretion profiles between men and women. The circadian variability of the steroid profile was the same for both sexes, showing a maximum during the morning hours. After systemic treatment with synthetic glucocorticoids, the relative urinary concentrations of corticosteroids, androgens and of their metabolites were significantly altered, recording a transient decrease of the concentration of cortisol and tetrahydrocortisol and a parallel, although less pronounced, increase of the concentration of testosterone, epitestosterone and related androgenic steroids; while no effects were recorded if the administration was by inhalation.

Electron number density profiles derived from radio occultation on the CASSIOPE spacecraft

DEFF Research Database (Denmark)

Shume, E. B.; Vergados, P.; Komjathy, A.

2017-01-01

This paper presents electron number density profiles derived from high resolution Global Positioning System (GPS) radio occultation (RO) observations performed using the Enhanced Polar Outflow Probe (e-POP) payload on the high inclination CAScade, Smallsat and IOnospheric Polar Explorer (CASSIOPE...... good agreement with density profiles estimated from ionosonde data, measured over nearby stations to the latitude and longitude of the RO tangent points, (2) in good agreement with density profiles inferred from GPS RO measured by the Constellation Observing System for Meteorology, Ionosphere...

Secondary Metabolite Profiles and Mating Populations of Fusarium species in Section Liseola Associated with Bakanae Disease of Rice

Directory of Open Access Journals (Sweden)

Nur Ain Izzati, M. Z.

2008-01-01

Full Text Available A total of 25 strains of Fusarium species that belong to F. fujikuroi (a pathogen of bakanae disease, F. proliferatum, F. sacchari, F. subglutinans and F. verticillioides were isolated from rice plants showing typical bakanae symptoms in Malaysia and Indonesia and screened for their secondary metabolites. The objectives of the studies were to determine the physiological variability based on production of moniliformin (MON, fumonisin (FB1, gibberellic acid (GA3 and fusaric acid (FA as well as to ascertain the mating populations (MPs within the Gibberella fujikuroi species complex based on their ability to produce perithecia and viable ascospores. Production of GA3 could be used to separate F. fujikuroi that belongs to MP-C from other species. In crosses with seven standard testers of MPs, 76% of strains could be assigned to at least one of the G. fujikuroi species complex namely MP-A (G. moniliformis, MP-B (G. sacchari, MP-C (G. fujikuroi and MP-D (G. intermedia. Single strain (M3237P that was assigned as MP-C, and has also been identified morphologically as F. fujikuroi was also crossed-fertile with MP-D tester. The secondary metabolites profiles and the presence of MP-A, MP-B, MP-C and MP-D strains on samples of bakanae-infected rice plants are new records in Malaysia.

Emerging technologies, recent developments, and novel applications for drug metabolite identification.

Science.gov (United States)

Lu, Wenjie; Xu, Youzhi; Zhao, Yinglan; Cen, Xiaobo

2014-01-01

Drug metabolite identification and metabolic characteristics analysis play a crucial role in new drug research and development, because they can lead to varied efficacy, severe adverse reactions, and even toxicity. Classical methodologies for metabolite identification have mainly been based on mass spectrometry (MS) coupled with gas chromatography (GC) or liquid chromatography (LC), and some other techniques are used as complementary approaches, such as nuclear magnetic resonance (NMR). Over the past decade, more and more newly emerging techniques or technologies have been applied to metabolite identification, and are making the procedure easier and more robust, such as LC-NMR-MS, ion mobility MS, ambient ionization techniques, and imaging MS. A novel application of drug metabolite identification based on "omics" known as pharmacometabonomics is discussed, which is an interdisciplinary field that combines pre-dose metabolite profiling and chemometrics methods for data analysis and modeling, aiming to predict the responses of individuals to drugs.

Identification of Volatile Secondary Metabolites from an Endophytic Microfungus Aspergillus Nomius KUB105

International Nuclear Information System (INIS)

Lateef Adebola Azeez; Lateef Adebola Azeez; Sepiah Muid; Bolhassan Mohamad Hasnul

2016-01-01

Microfungi are a highly diverse group of micro-organisms and important components of the ecosystem with great potential for diverse metabolite production. During a survey of microfungi on leaves in a National Park in Sarawak, an uncommon endophytic microfungus Aspergillus nomius was encountered. The metabolite production of this microfungus was investigated by growing it in a liquid basal medium for 2 weeks. Gas Chromatography - Mass Spectrometry (GC-MS) and Fourier Transform Infrared (FTIR) profiling of the secondary metabolites produced by this microfungus in the liquid medium revealed the presence of 46 different secondary metabolites. The metabolites include saturated hydrocarbons, alkyl halides, alcohols and an unsaturated hydrocarbon. Majority of the metabolites produced were saturated hydrocarbons. Tetracosane, Icosane and 10-Methylicosane were the most abundant metabolites identified while heptadecane and 2,4-dimethylundecane were the least abundant respectively. This study is the first GC-MS and FTIR report of secondary metabolites from A. nomius. The results from this study confirm the ability of microfungi to produce diverse metabolites, including saturated hydrocarbons. (author)

Electron temperature profiles in high power neutral-beam-heated TFTR [Tokamak Fusion Test Reactor] plasmas

International Nuclear Information System (INIS)

Taylor, G.; Grek, B.; Stauffer, F.J.; Goldston, R.J.; Fredrickson, E.D.; Wieland, R.M.; Zarnstorff, M.C.

1987-09-01

In 1986, the maximum neutral beam injection (NBI) power in the Tokamak Fusion Test Reactor (TFTR) was increased to 20 MW, with three beams co-parallel and one counter-parallel to I/sub p/. TFTR was operated over a wide range of plasma parameters; 2.5 19 19 m -3 . Data bases have been constructed with over 600 measured electron temperature profiles from multipoint TV Thomson scattering which span much of this parameter space. We have also examined electron temperature profile shapes from electron cyclotron emission at the fundamental ordinary mode and second harmonic extraordinary mode for a subset of these discharges. In the light of recent work on ''profile consistency'' we have analyzed these temperature profiles in the range 0.3 < (r/a) < 0.9 to determine if a profile shape exists which is insensitive to q/sub cyl/ and beam-heating profile. Data from both sides of the temperature profile [T/sub e/(R)] were mapped to magnetic flux surfaces [T/sub e/(r/a)]. Although T/sub e/(r/a), in the region where 0.3 < r/a < 0.9 was found to be slightly broader at lower q/sub cyl/, it was found to be remarkably insensitive to β/sub p/, to the fraction of NBI power injected co-parallel to I/sub p/, and to the heating profile going from peaked on axis, to hollow. 10 refs., 8 figs

High pressure liquid chromatographic method for the separation and quantitation of water-soluble radiolabeled benzene metabolites

International Nuclear Information System (INIS)

Sabourin, P.J.; Bechtold, W.E.; Henderson, R.F.

1988-01-01

The glucuronide and sulfate conjugates of benzene metabolite as well as muconic acid and pre-phenyl- and phenylmercapturic acids were separated by ion-pairing HPLC. The HPLC method developed was suitable for automated analysis of a large number of tissue or excreta samples. p-Nitrophenyl [ 14 C]glucuronide was used as an internal standard for quantitation of these water-soluble metabolites. Quantitation was verified by spiking liver tissue with various amounts of phenylsulfate or glucuronides of phenol, catechol, or hydroquinone and analyzing by HPLC. Values determined by HPLC analysis were within 10% of the actual amount with which the liver was spiked. The amount of metabolite present in urine following exposure to [ 3 H]benzene was determined using p-nitrophenyl [ 14 C]glucuronide as an internal standard. Phenylsulfate was the major water-soluble metabolite in the urine of F344 rats exposed to 50 ppm [ 3 H]benzene for 6 h. Muconic acid and an unknown metabolite which decomposed in acidic media to phenylmercapturic acid were also present. Liver, however, contained a different metabolic profile. This indicates that urinary metabolite profiles may not be a true reflection of what is seen in individual tissues

Untargeted metabolomic analysis using liquid chromatography quadrupole time-of-flight mass spectrometry for non-volatile profiling of wines

International Nuclear Information System (INIS)

Arbulu, M.; Sampedro, M.C.; Gómez-Caballero, A.; Goicolea, M.A.; Barrio, R.J.

2015-01-01

Highlights: • An untargeted metabolomic method for the non-volatile profile of the Graciano wine was developed. • 411 different metabolites in Graciano Vitis vinifera red wine were identified. • 15 compounds could serve to differentiate Graciano and Tempranillo wines. • An enological database (WinMet) with 2080 compounds was constructed. - Abstract: The current study presents a method for comprehensive untargeted metabolomic fingerprinting of the non-volatile profile of the Graciano Vitis vinifera wine variety, using liquid chromatography/electrospray ionization time of flight mass spectrometry (LC–ESI-QTOF). Pre-treatment of samples, chromatographic columns, mobile phases, elution gradients and ionization sources, were evaluated for the extraction of the maximum number of metabolites in red wine. Putative compounds were extracted from the raw data using the extraction algorithm, molecular feature extractor (MFE). For the metabolite identification the WinMet database was designed based on electronic databases and literature research and includes only the putative metabolites reported to be present in oenological matrices. The results from WinMet were compared with those in the METLIN database to evaluate how much the databases overlap for performing identifications. The reproducibility of the analysis was assessed using manual processing following replicate injections of Vitis vinifera cv. Graciano wine spiked with external standards. In the present work, 411 different metabolites in Graciano Vitis vinifera red wine were identified, including primary wine metabolites such as sugars (4%), amino acids (23%), biogenic amines (4%), fatty acids (2%), and organic acids (32%) and secondary metabolites such as phenols (27%) and esters (8%). Significant differences between varieties Tempranillo and Graciano were related to the presence of fifteen specific compounds

Untargeted metabolomic analysis using liquid chromatography quadrupole time-of-flight mass spectrometry for non-volatile profiling of wines

Energy Technology Data Exchange (ETDEWEB)

Arbulu, M. [Department of Analytical Chemistry, Faculty of Pharmacy, University of the Basque Country, 01006 Vitoria-Gasteiz (Spain); Sampedro, M.C. [Central Service of Analysis, SGIker, University of the Basque Country, 01006 Vitoria-Gasteiz (Spain); Gómez-Caballero, A.; Goicolea, M.A. [Department of Analytical Chemistry, Faculty of Pharmacy, University of the Basque Country, 01006 Vitoria-Gasteiz (Spain); Barrio, R.J., E-mail: r.barrio@ehu.es [Department of Analytical Chemistry, Faculty of Pharmacy, University of the Basque Country, 01006 Vitoria-Gasteiz (Spain)

2015-02-09

Highlights: • An untargeted metabolomic method for the non-volatile profile of the Graciano wine was developed. • 411 different metabolites in Graciano Vitis vinifera red wine were identified. • 15 compounds could serve to differentiate Graciano and Tempranillo wines. • An enological database (WinMet) with 2080 compounds was constructed. - Abstract: The current study presents a method for comprehensive untargeted metabolomic fingerprinting of the non-volatile profile of the Graciano Vitis vinifera wine variety, using liquid chromatography/electrospray ionization time of flight mass spectrometry (LC–ESI-QTOF). Pre-treatment of samples, chromatographic columns, mobile phases, elution gradients and ionization sources, were evaluated for the extraction of the maximum number of metabolites in red wine. Putative compounds were extracted from the raw data using the extraction algorithm, molecular feature extractor (MFE). For the metabolite identification the WinMet database was designed based on electronic databases and literature research and includes only the putative metabolites reported to be present in oenological matrices. The results from WinMet were compared with those in the METLIN database to evaluate how much the databases overlap for performing identifications. The reproducibility of the analysis was assessed using manual processing following replicate injections of Vitis vinifera cv. Graciano wine spiked with external standards. In the present work, 411 different metabolites in Graciano Vitis vinifera red wine were identified, including primary wine metabolites such as sugars (4%), amino acids (23%), biogenic amines (4%), fatty acids (2%), and organic acids (32%) and secondary metabolites such as phenols (27%) and esters (8%). Significant differences between varieties Tempranillo and Graciano were related to the presence of fifteen specific compounds.

Profile modification and hot electron temperature from resonant absorption at modest intensity

International Nuclear Information System (INIS)

Albritton, J.R.; Langdon, A.B.

1980-01-01

Resonant absorption is investigated in expanding plasmas. The momentum deposition associated with the ejection of hot electrons toward low density via wavebreaking readily exceeds that of the incident laser radiation and results in significant modification of the density profile at critical. New scaling of hot electron temperature with laser and plasma parameters is presented

Real-time evaluation of electron and current density profile parameters on TEXTOR

International Nuclear Information System (INIS)

Bruessau, W.D.; Soltwisch, H.

1985-08-01

The shapes of electron and current density profiles are monitored in real-time mode in order to get rapid qualitative information on the development of a TEXTOR tokamak plasma. The profiles are described by form parameters which relate to the signals of a 9-channel FIR-polari/interferometer in simple mathematical formulae. These profile parameters are obtained by real-time conversion of measured quantities for display on a storage oscilloscope or on a chart recorder. The application of the parameters is demonstrated in some examples. (orig.)

Electron density profiles in the background of LF absorption during Forbush-decrease and PSE

International Nuclear Information System (INIS)

Satori, G.

1989-01-01

Based on the simulation of different Forbush decrease and particle precipitation effects in the D region, electron density profiles in the mid-latitudes the ionospheric absorption of low frequency (LF) radio waves was determined. The absorption variations at different frequenceis are strongly affected by the shape of the electron density profile. A structure appears which sometimes resembles the letter S (in a sloping form). Both the height (around 70 to 72 km) and the depth of the local minimum in the electron density contribute to the computed absorption changes of various degree at different frequencies. In this way several observed special absorption events can be interpreted

Analysis of human plasma metabolites across different liquid chromatography/mass spectrometry platforms: Cross-platform transferable chemical signatures.

Science.gov (United States)

Telu, Kelly H; Yan, Xinjian; Wallace, William E; Stein, Stephen E; Simón-Manso, Yamil

2016-03-15

The metabolite profiling of a NIST plasma Standard Reference Material (SRM 1950) on different liquid chromatography/mass spectrometry (LC/MS) platforms showed significant differences. Although these findings suggest caution when interpreting metabolomics results, the degree of overlap of both profiles allowed us to use tandem mass spectral libraries of recurrent spectra to evaluate to what extent these results are transferable across platforms and to develop cross-platform chemical signatures. Non-targeted global metabolite profiles of SRM 1950 were obtained on different LC/MS platforms using reversed-phase chromatography and different chromatographic scales (conventional HPLC, UHPLC and nanoLC). The data processing and the metabolite differential analysis were carried out using publically available (XCMS), proprietary (Mass Profiler Professional) and in-house software (NIST pipeline). Repeatability and intermediate precision showed that the non-targeted SRM 1950 profiling was highly reproducible when working on the same platform (relative standard deviation (RSD) HPLC, UHPLC and nanoLC) on the same platform. A substantial degree of overlap (common molecular features) was also found. A procedure to generate consistent chemical signatures using tandem mass spectral libraries of recurrent spectra is proposed. Different platforms rendered significantly different metabolite profiles, but the results were highly reproducible when working within one platform. Tandem mass spectral libraries of recurrent spectra are proposed to evaluate the degree of transferability of chemical signatures generated on different platforms. Chemical signatures based on our procedure are most likely cross-platform transferable. Published in 2016. This article is a U.S. Government work and is in the public domain in the USA.

Plasma density profiles and finite bandwidth effects on electron heating

International Nuclear Information System (INIS)

Spielman, R.B.; Mizuno, K.; DeGroot, J.S.; Bollen, W.M.; Woo, W.

1980-01-01

Intense, p-polarized microwaves are incident on an inhomogeneous plasma in a cylindrical waveguide. Microwaves are mainly absorbed by resonant absorption near the critical surface (where the plasma frequency, ω/sub pe/, equals the microwave frequency, ω/sub o/). The localized plasma waves strongly modify the plasma density. Step-plateau density profiles or a cavity are created depending on the plasma flow speed. Hot electron production is strongly affected by the microwave bandwidth. The hot electron temperature varies as T/sub H/ is proportional to (Δ ω/ω) -0 25 . As the hot electron temperature decreases with increasing driver bandwidth, the hot electron density increases. This increase is such that the heat flux into the overdense region (Q is proportional to eta/sub H/T/sub H/ 3 2 ) is nearly constant

Impacts of rising tropospheric ozone on photosynthesis and metabolite levels on field grown soybean.

Science.gov (United States)

Sun, Jindong; Feng, Zhaozhong; Ort, Donald R

2014-09-01

The response of leaf photosynthesis and metabolite profiles to ozone (O3) exposure ranging from 37 to 116 ppb was investigated in two soybean cultivars Dwight and IA3010 in the field under fully open-air conditions. Leaf photosynthesis, total non-structural carbohydrates (TNC) and total free amino acids (TAA) decreased linearly with increasing O3 levels in both cultivars with average decrease of 7% for an increase in O3 levels by 10 ppb. Ozone interacted with developmental stages and leaf ages, and caused higher damage at later reproductive stages and in older leaves. Ozone affected yield mainly via reduction of maximum rate of Rubisco carboxylation (Vcmax) and maximum rates of electron transport (Jmax) as well as a shorter growing season due to earlier onset of canopy senescence. For all parameters investigated the critical O3 levels (∼50 ppb) for detectable damage fell within O3 levels that occur routinely in soybean fields across the US and elsewhere in the world. Strong correlations were observed in O3-induced changes among yield, photosynthesis, TNC, TAA and many metabolites. The broad range of metabolites that showed O3 dose dependent effect is consistent with multiple interaction loci and thus multiple targets for improving the tolerance of soybean to O3. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.

Differential metabolite levels in response to spawning-induced inappetence in Atlantic salmon Salmo salar.

Science.gov (United States)

Cipriano, Rocco C; Smith, McKenzie L; Vermeersch, Kathleen A; Dove, Alistair D M; Styczynski, Mark P

2015-03-01

Atlantic salmon Salmo salar undergo months-long inappetence during spawning, but it is not known whether this inappetence is a pathological state or one for which the fish are adapted. Recent work has shown that inappetent whale sharks can exhibit circulating metabolite profiles similar to ketosis known to occur in humans during starvation. In this work, metabolite profiling was used to explore differences in analyte profiles between a cohort of inappetent spawning run Atlantic salmon and captively reared animals that were fed up to and through the time of sampling. The two classes of animals were easily distinguished by their metabolite profiles. The sea-run fish had elevated ɷ-9 fatty acids relative to the domestic feeding animals, while other fatty acid concentrations were reduced. Sugar alcohols were generally elevated in inappetent animals, suggesting potentially novel metabolic responses or pathways in fish that feature these compounds. Compounds expected to indicate a pathological catabolic state were not more abundant in the sea-run fish, suggesting that the animals, while inappetent, were not stressed in an unnatural way. These findings demonstrate the power of discovery-based metabolomics for exploring biochemistry in poorly understood animal models. Copyright © 2015 Elsevier Inc. All rights reserved.

Infrared single shot diagnostics for the longitudinal profile of the electron bunches at FLASH

International Nuclear Information System (INIS)

Delsim-Hashemi, Hossein

2008-09-01

The longitudinal profile of electron bunches plays an important role in the design of single-pass free electron lasers and future linear e + e - colliders. For the free electron laser FLASH in Hamburg, a longitudinal compression scheme is used which results in an asymmetric longitudinal bunch profile with a 'spike'. This 'spike', which has a very high peak current, is used in a high-gain SASE-FEL process to produce high intensity (about 70 μJ) femtosecond photon pulses in the XUV wavelength range. The required high peak current of the electron bunch is realized by confining a large number of electrons in a width, measured in time units, of few tens of femtosecond, making the diagnostics of such bunches a challenge. Furthermore, the operation of facilities such as FLASH shows that single-shot diagnostics is indispensable. It is intuitive to use a time domain method to measure the electron bunch length. However, when the structures present in the bunch profile fall in the femtoseconds range, this is beyond the resolution of time-resolved methods developed so far. In this thesis, a wavelength-domain technique is described that can fulfill both requirements of single shot and high resolution reaching to the femtoseconds range. The amount of charge that is confined in a typical length of several femtoseconds (FWHM of the spike) can be determined by a novel single-shot spectrometer that resolves the coherent radiation (e.g. coherent transition radiation) in the far-infrared and mid-infrared range. Furthermore the extension of this single-shot spectroscopy to shorter wavelengths reaching the near-infrared, makes it possible to investigate the presence of structures in the bunch profile that might correlate or anti-correlate to the SASE intensity. (orig.)

Infrared single shot diagnostics for the longitudinal profile of the electron bunches at FLASH

Energy Technology Data Exchange (ETDEWEB)

Delsim-Hashemi, Hossein

2008-09-15

The longitudinal profile of electron bunches plays an important role in the design of single-pass free electron lasers and future linear e{sup +}e{sup -} colliders. For the free electron laser FLASH in Hamburg, a longitudinal compression scheme is used which results in an asymmetric longitudinal bunch profile with a 'spike'. This 'spike', which has a very high peak current, is used in a high-gain SASE-FEL process to produce high intensity (about 70 {mu}J) femtosecond photon pulses in the XUV wavelength range. The required high peak current of the electron bunch is realized by confining a large number of electrons in a width, measured in time units, of few tens of femtosecond, making the diagnostics of such bunches a challenge. Furthermore, the operation of facilities such as FLASH shows that single-shot diagnostics is indispensable. It is intuitive to use a time domain method to measure the electron bunch length. However, when the structures present in the bunch profile fall in the femtoseconds range, this is beyond the resolution of time-resolved methods developed so far. In this thesis, a wavelength-domain technique is described that can fulfill both requirements of single shot and high resolution reaching to the femtoseconds range. The amount of charge that is confined in a typical length of several femtoseconds (FWHM of the spike) can be determined by a novel single-shot spectrometer that resolves the coherent radiation (e.g. coherent transition radiation) in the far-infrared and mid-infrared range. Furthermore the extension of this single-shot spectroscopy to shorter wavelengths reaching the near-infrared, makes it possible to investigate the presence of structures in the bunch profile that might correlate or anti-correlate to the SASE intensity. (orig.)

Biomarker discovery in biological specimens (plasma, hair, liver and kidney) of diabetic mice based upon metabolite profiling using ultra-performance liquid chromatography with electrospray ionization time-of-flight mass spectrometry.

Science.gov (United States)

Tsutsui, Haruhito; Maeda, Toshio; Min, Jun Zhe; Inagaki, Shinsuke; Higashi, Tatsuya; Kagawa, Yoshiyuki; Toyo'oka, Toshimasa

2011-05-12

The number of diabetic patients has recently been increasing worldwide. Diabetes is a multifactorial disorder based on environmental factors and genetic background. In many cases, diabetes is asymptomatic for a long period and the patient is not aware of the disease. Therefore, the potential biomarker(s), leading to the early detection and/or prevention of diabetes mellitus, are strongly required. However, the diagnosis of the prediabetic state in humans is a very difficult issue, because the lifestyle is variable in each person. Although the development of a diagnosis method in humans is the goal of our research, the extraction and structural identification of biomarker candidates in several biological specimens (i.e., plasma, hair, liver and kidney) of ddY strain mice, which undergo naturally occurring diabetes along with aging, were carried out based upon a metabolite profiling study. The low-molecular-mass compounds including metabolites in the biological specimens of diabetic mice (ddY-H) and normal mice (ddY-L) were globally separated by ultra-performance liquid chromatography (UPLC) using different reversed-phase columns (i.e., T3-C18 and HS-F5) and detected by electrospray ionization time-of-flight mass spectrometry (ESI-TOF-MS). The biomarker candidates related to diabetes mellitus were extracted from a multivariate statistical analysis, such as an orthogonal partial least-squares-discriminant analysis (OPLS-DA), followed by a database search, such as ChemSpider, KEGG and HMDB. Many metabolites and unknown compounds in each biological specimen were detected as the biomarker candidates related to diabetic mellitus. Among them, the elucidation of the chemical structures of several possible metabolites, including more than two biological specimens, was carried out along with the comparison of the tandem MS/MS analyses using authentic compounds. One metabolite was clearly identified as N-acetyl-L-leucine based upon the MS/MS spectra and the retention time on

NMR analysis of seven selections of vermentino grape berry: metabolites composition and development.

Science.gov (United States)

Mulas, Gilberto; Galaffu, Maria Grazia; Pretti, Luca; Nieddu, Gianni; Mercenaro, Luca; Tonelli, Roberto; Anedda, Roberto

2011-02-09

The goal of this work was to study via NMR the unaltered metabolic profile of Sardinian Vermentino grape berry. Seven selections of Vermentino were harvested from the same vineyard. Berries were stored and extracted following an unbiased extraction protocol. Extracts were analyzed to investigate variability in metabolites concentration as a function of the clone, the position of berries in the bunch or growing area within the vineyard. Quantitative NMR and statistical analysis (PCA, correlation analysis, Anova) of the experimental data point out that, among the investigated sources of variation, the position of the berries within the bunch mainly influences the metabolic profile of berries, while the metabolic profile does not seem to be significantly influenced by growing area and clone. Significant variability of the amino acids such as arginine, proline, and organic acids (malic and citric) characterizes the rapid rearrangements of the metabolic profile in response to environmental stimuli. Finally, an application is described on the analysis of metabolite variation throughout the physiological development of berries.

Interaction of the modulated electron beam with inhomogeneous plasma: plasma density profile deformation and langmuir waves excitation

International Nuclear Information System (INIS)

Anisimov, I.O.; Kelnyk, O.I.; Soroka, S.V.; Siversky, T.V.

2005-01-01

Nonlinear deformation of the initially linear plasma density profile due to the modulated electron beam is studied via computer simulation. In the initial time period the field slaves to the instantaneous profile of the plasma density. Langmuir waves excitation is suppressed by the density profile deformation. The character of the plasma density profile deformation for the late time period depends significantly on the plasma properties. Particularly, for plasma with hot electrons quasi-periodic generation of ion-acoustic pulses takes place in the vicinity of the initial point of plasma resonance

Focused Metabolite Profiling for Dissecting Cellular and Molecular Processes of Living Organisms in Space Environments

Science.gov (United States)

2008-01-01

Regulatory control in biological systems is exerted at all levels within the central dogma of biology. Metabolites are the end products of all cellular regulatory processes and reflect the ultimate outcome of potential changes suggested by genomics and proteomics caused by an environmental stimulus or genetic modification. Following on the heels of genomics, transcriptomics, and proteomics, metabolomics has become an inevitable part of complete-system biology because none of the lower "-omics" alone provide direct information about how changes in mRNA or protein are coupled to changes in biological function. The challenges are much greater than those encountered in genomics because of the greater number of metabolites and the greater diversity of their chemical structures and properties. To meet these challenges, much developmental work is needed, including (1) methodologies for unbiased extraction of metabolites and subsequent quantification, (2) algorithms for systematic identification of metabolites, (3) expertise and competency in handling a large amount of information (data set), and (4) integration of metabolomics with other "omics" and data mining (implication of the information). This article reviews the project accomplishments.

Spatial profiling of ion and neutral excitation in noble gas electron cyclotron resonance plasmas

International Nuclear Information System (INIS)

Rhoades, R.L.; Gorbatkin, S.M.

1994-01-01

Optical emission from neutrals and ions of several noble gases has been profiled in an electron cyclotron resonance plasma system. In argon plasmas with a net microwave power of 750 W, the neutral (696.5-nm) and ion (488-nm) emission profiles are slightly center peaked at 0.32 mTorr and gradually shift to a hollow appearance at 2.5 mTorr. Neon profiles show a similar trend from 2.5 to 10.0 mTorr. For the noble gases, transition pressure scales with the ionization potential of the gas, which is consistent with neutral depletion. Studies of noble gas mixtures, however, indicate that neutral depletion is not always dominant in the formation of hollow profiles. For Kr/Ar, Ar/Ne, and Ne/He plasmas, the majority gas tends to set the overall shape of the profile at any given pressure. For the conditions of the current system, plasma density appears to be more dominant than electron temperature in the formation of hollow profiles. The general method described is also a straightforward, inexpensive technique for measuring the spatial distribution of power deposited in plasmas, particularly where absolute scale can be calibrated by some other means

Identification of the urinary metabolites of 4-bromoaniline and 4-bromo-[carbonyl-13C]-acetanilide in rat.

Science.gov (United States)

Scarfe, G B; Nicholson, J K; Lindon, J C; Wilson, I D; Taylor, S; Clayton, E; Wright, B

2002-04-01

1. The urinary excretion of 4-bromoaniline and its [carbonyl-(13)C]-labelled N-acetanilide, together with their corresponding metabolites, have been investigated in the rat following i.p. administration at 50 mg kg(-1). 2. Metabolite profiling was performed by reversed-phase HPLC with UV detection, whilst identification was performed using a combination of enzymic hydrolysis and directly coupled HPLC-NMR-MS analysis. The urinary metabolite profile was quantitatively and qualitatively similar for both compounds with little of either excreted unchanged. 3. The major metabolite present in urine was 2-amino-5-bromophenylsulphate, but, in addition, a number of metabolites with modification of the N-acetyl moiety were identified (from both the [(13)C]-acetanilide or produced following acetylation of the free bromoaniline). 4. For 4-bromoacetanilide, N-deacetylation was a major route of metabolism, but despite the detection of the acetanilide following the administration of the free aniline, there was no evidence of reacetylation (futile deacetylation). 5. Metabolites resulting from the oxidation of the acetyl group included a novel glucuronide of an N-glycolanilide, an unusual N-oxanilic acid and a novel N-acetyl cysteine conjugate.

Metabolite Damage and Metabolite Damage Control in Plants

Energy Technology Data Exchange (ETDEWEB)

Hanson, Andrew D. [Horticultural Sciences Department and; Henry, Christopher S. [Mathematics and Computer Science Division, Argonne National Laboratory, Argonne, Illinois 60439, email:; Computation Institute, University of Chicago, Chicago, Illinois 60637; Fiehn, Oliver [Genome Center, University of California, Davis, California 95616, email:; de Crécy-Lagard, Valérie [Microbiology and Cell Science Department, University of Florida, Gainesville, Florida 32611, email: ,

2016-04-29

It is increasingly clear that (a) many metabolites undergo spontaneous or enzyme-catalyzed side reactions in vivo, (b) the damaged metabolites formed by these reactions can be harmful, and (c) organisms have biochemical systems that limit the buildup of damaged metabolites. These damage-control systems either return a damaged molecule to its pristine state (metabolite repair) or convert harmful molecules to harmless ones (damage preemption). Because all organisms share a core set of metabolites that suffer the same chemical and enzymatic damage reactions, certain damage-control systems are widely conserved across the kingdoms of life. Relatively few damage reactions and damage-control systems are well known. Uncovering new damage reactions and identifying the corresponding damaged metabolites, damage-control genes, and enzymes demands a coordinated mix of chemistry, metabolomics, cheminformatics, biochemistry, and comparative genomics. This review illustrates the above points using examples from plants, which are at least as prone to metabolite damage as other organisms.

Q-profile evolution and improved core electron confinement in the full current drive operation on Tore Supra

International Nuclear Information System (INIS)

Litaudon, X.; Peysson, Y.; Aniel, T.; Huysmans, G.; Imbeaux, F.; Joffrin, E.; Lasalle, J.; Lotte, Ph.; Schunke, B.; Segui, J.; Tresset, G.; Zabiego, M.

2000-12-01

The formation of a core region with improved electron confinement is reported in the recent full current drive operation of Tore Supra where the plasma current is sustained with the Lower Hybrid, LH, wave. Current profile evolution and thermal electron transport coefficients are directly assessed using the data of the new fast electron Bremsstrahlung tomography that provides the most accurate determination of the LH current and power deposition profiles. The spontaneous rise of the core electron temperature observed a few seconds after the application of the LH power is ascribed to a bifurcation towards a state of reduced electron transport. The role of the magnetic shear is invoked to partly stabilize the anomalous electron turbulence. The electron temperature transition occurs when the q-profile evolves towards a non-inductive state with a non-monotonic shape i.e. when the magnetic shear is reduced close to zero in the plasma core. The improved core confinement phase is often terminated by a sudden MHD activity when the minimum q approaches two. (authors)

Metabolites profiling of Pulsatilla saponin D in rat by ultra performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UPLC/Q-TOF-MS/MS).

Science.gov (United States)

Ouyang, Hui; Zhou, Maofu; Guo, Yicheng; He, Mingzhen; Huang, Hesong; Ye, Xide; Feng, Yulin; Zhou, Xin; Yang, Shilin

2014-07-01

Pulsatilla saponin D, an antitumor substance isolated from traditional Chinese herbal medicine Pulsatilla chinensis (Bge.) Regel, is a promising candidate for new drug development. The purpose of the present study is to establish a simple and practical strategy for the metabolite profiling of Pulsatilla saponin D in vivo. A total of 18 metabolites were identified in rat plasma, urine and feces samples based on MS and MS/MS data by using ESI-Q-TOF-MS/MS, and eight of them (M11-M18) were reported for the first time. The results indicated that deglycosylation, dehydrogenation, hydroxylation and sulfation were the major metabolic transformations of Pulsatilla saponin D in vivo. This study has improved our understanding of the metabolic fate of Pulsatilla saponin D in vivo, and the information gained from the current study is relevant to the pharmacological activity of Pulsatilla saponin D. Copyright © 2014 Elsevier B.V. All rights reserved.

MetAssimulo:Simulation of Realistic NMR Metabolic Profiles

Directory of Open Access Journals (Sweden)

De Iorio Maria

2010-10-01

Full Text Available Abstract Background Probing the complex fusion of genetic and environmental interactions, metabolic profiling (or metabolomics/metabonomics, the study of small molecules involved in metabolic reactions, is a rapidly expanding 'omics' field. A major technique for capturing metabolite data is 1H-NMR spectroscopy and this yields highly complex profiles that require sophisticated statistical analysis methods. However, experimental data is difficult to control and expensive to obtain. Thus data simulation is a productive route to aid algorithm development. Results MetAssimulo is a MATLAB-based package that has been developed to simulate 1H-NMR spectra of complex mixtures such as metabolic profiles. Drawing data from a metabolite standard spectral database in conjunction with concentration information input by the user or constructed automatically from the Human Metabolome Database, MetAssimulo is able to create realistic metabolic profiles containing large numbers of metabolites with a range of user-defined properties. Current features include the simulation of two groups ('case' and 'control' specified by means and standard deviations of concentrations for each metabolite. The software enables addition of spectral noise with a realistic autocorrelation structure at user controllable levels. A crucial feature of the algorithm is its ability to simulate both intra- and inter-metabolite correlations, the analysis of which is fundamental to many techniques in the field. Further, MetAssimulo is able to simulate shifts in NMR peak positions that result from matrix effects such as pH differences which are often observed in metabolic NMR spectra and pose serious challenges for statistical algorithms. Conclusions No other software is currently able to simulate NMR metabolic profiles with such complexity and flexibility. This paper describes the algorithm behind MetAssimulo and demonstrates how it can be used to simulate realistic NMR metabolic profiles with

Beam profile measurement of ES-200 using secondary electron emission monitor

Directory of Open Access Journals (Sweden)

E Ebrahimi Basabi

2015-09-01

Full Text Available Up to now, different designs have been introduced for measurement beam profile accelerators. Secondary electron emission monitors (SEM are one of these devices which have been used for this purpose. In this work, a SEM has been constructed to measure beam profile of ES-200 accelerator, a proton electrostatic accelerator which is installed at SBU. Profile grid for both planes designed with 16 wires which are insulated relative to each other. The particles with maximum energy of 200 keV and maximum current of 400 μA are stopped in copper wires. Each of the wires has an individual current-to-voltage amplifier. With a multiplexer, the analogue values are transported to an ADC. The ADCs are read out by a microcontroller and finally profile of beam shows by a user interface program

Reproducible diagnostic metabolites in plasma from typhoid fever patients in Asia and Africa.

Science.gov (United States)

Näsström, Elin; Parry, Christopher M; Vu Thieu, Nga Tran; Maude, Rapeephan R; de Jong, Hanna K; Fukushima, Masako; Rzhepishevska, Olena; Marks, Florian; Panzner, Ursula; Im, Justin; Jeon, Hyonjin; Park, Seeun; Chaudhury, Zabeen; Ghose, Aniruddha; Samad, Rasheda; Van, Tan Trinh; Johansson, Anders; Dondorp, Arjen M; Thwaites, Guy E; Faiz, Abul; Antti, Henrik; Baker, Stephen

2017-05-09

Salmonella Typhi is the causative agent of typhoid. Typhoid is diagnosed by blood culture, a method that lacks sensitivity, portability and speed. We have previously shown that specific metabolomic profiles can be detected in the blood of typhoid patients from Nepal (Näsström et al., 2014). Here, we performed mass spectrometry on plasma from Bangladeshi and Senegalese patients with culture confirmed typhoid fever, clinically suspected typhoid, and other febrile diseases including malaria. After applying supervised pattern recognition modelling, we could significantly distinguish metabolite profiles in plasma from the culture confirmed typhoid patients. After comparing the direction of change and degree of multivariate significance, we identified 24 metabolites that were consistently up- or down regulated in a further Bangladeshi/Senegalese validation cohort, and the Nepali cohort from our previous work. We have identified and validated a metabolite panel that can distinguish typhoid from other febrile diseases, providing a new approach for typhoid diagnostics.

Flavanol-Enriched Cocoa Powder Alters the Intestinal Microbiota, Tissue and Fluid Metabolite Profiles, and Intestinal Gene Expression in Pigs.

Science.gov (United States)

Jang, Saebyeol; Sun, Jianghao; Chen, Pei; Lakshman, Sukla; Molokin, Aleksey; Harnly, James M; Vinyard, Bryan T; Urban, Joseph F; Davis, Cindy D; Solano-Aguilar, Gloria

2016-04-01

Consumption of cocoa-derived polyphenols has been associated with several health benefits; however, their effects on the intestinal microbiome and related features of host intestinal health are not adequately understood. The objective of this study was to determine the effects of eating flavanol-enriched cocoa powder on the composition of the gut microbiota, tissue metabolite profiles, and intestinal immune status. Male pigs (5 mo old, 28 kg mean body weight) were supplemented with 0, 2.5, 10, or 20 g flavanol-enriched cocoa powder/d for 27 d. Metabolites in serum, urine, the proximal colon contents, liver, and adipose tissue; bacterial abundance in the intestinal contents and feces; and intestinal tissue gene expression of inflammatory markers and Toll-like receptors (TLRs) were then determined. O-methyl-epicatechin-glucuronide conjugates dose-dependently increased (Pcocoa powder. The concentration of 3-hydroxyphenylpropionic acid isomers in urine decreased as the dose of cocoa powder fed to pigs increased (75-85%,Pcocoa powder/d, respectively. Moreover, consumption of cocoa powder reducedTLR9gene expression in ileal Peyer's patches (67-80%,Pcocoa powder/d compared with pigs not supplemented with cocoa powder. This study demonstrates that consumption of cocoa powder by pigs can contribute to gut health by enhancing the abundance ofLactobacillusandBifidobacteriumspecies and modulating markers of localized intestinal immunity. © 2016 American Society for Nutrition.

OTR profile measurement of a LINAC electron beam with portable ultra high-speed camera

International Nuclear Information System (INIS)

Mogi, T.; Nisiyama, S.; Tomioka, S.; Enoto, T.

2004-01-01

We have studied on and developed a portable ultra high-speed camera, and so applied to measurement of a LINAC electron beam. We measured spatial OTR profiles of a LINAC electron beam using this camera with temporal resolution 80ns. (author)

Metabolomic profiling of heat stress: hardening and recovery of homeostasis in Drosophila

DEFF Research Database (Denmark)

Malmendal, Anders; Overgaard, Johannes; Bundy, Jacob G.

2006-01-01

Frequent exposure of terrestrial insects to temperature variation has led to the evolution of protective biochemical and physiological mechanisms, such as the heat shock response, which markedly increases the tolerance to heat stress. Insight into such mechanisms has, so far, mainly relied...... on selective studies of specific compounds or characteristics or studies at the genomic or proteomic levels. In the present study, we have used untargeted NMR metabolomic profiling to examine the biological response to heat stress in Drosophila melanogaster. The metabolite profile was analyzed during recovery...... after exposure to different thermal stress treatments and compared with untreated controls. Both moderate and severe heat stress gave clear effects on the metabolite profiles. The profiles clearly demonstrated that hardening by moderate heat stress led to a faster reestablishment of metabolite...

Exometabolomic Analysis of Cross-Feeding Metabolites.

Science.gov (United States)

Lubbe, Andrea; Bowen, Benjamin P; Northen, Trent

2017-10-04

Microbial consortia have the potential to perform complex, industrially important tasks. The design of microbial consortia requires knowledge of the substrate preferences and metabolic outputs of each member, to allow understanding of potential interactions such as competition and beneficial metabolic exchange. Here, we used exometabolite profiling to follow the resource processing by a microbial co-culture of two biotechnologically relevant microbes, the bacterial cellulose degrader Cellulomonas fimi, and the oleaginous yeast Yarrowia lipolytica. We characterized the substrate preferences of the two strains on compounds typically found in lignocellulose hydrolysates. This allowed prediction that specific sugars resulting from hemicellulose polysaccharide degradation by C. fimi may serve as a cross-feeding metabolites to Y. lipolytica in co-culture. We also showed that products of ionic liquid-treated switchgrass lignocellulose degradation by C. fimi were channeled to Y. lipolytica in a co-culture. Additionally, we observed metabolites, such as shikimic acid accumulating in the co-culture supernatants, suggesting the potential for producing interesting co-products. Insights gained from characterizing the exometabolite profiles of individual and co-cultures of the two strains can help to refine this interaction, and guide strategies for making this an industrially viable co-culture to produce valuable products from lignocellulose material.

Observation of Flat Electron Temperature Profiles in the Lithium Tokamak Experiment

International Nuclear Information System (INIS)

Boyle, D. P.; Majeski, R.; Schmitt, J. C.; Auburn University, AL; Hansen, C.

2017-01-01

It has been predicted for over a decade that low-recycling plasma-facing components in fusion devices would allow high edge temperatures and flat or nearly flat temperature profiles. In recent experiments with lithium wall coatings in the Lithium Tokamak Experiment (LTX), a hot edge (> 200 eV) and flat electron temperature profiles have been measured following the termination of external fueling. In this work, reduced recycling was demonstrated by retention of ~ 60% of the injected hydrogen in the walls following the discharge. Electron energy confinement followed typical Ohmic confinement scaling during fueling, but did not decrease with density after fueling terminated, ultimately exceeding the scaling by ~ 200% . Lastly, achievement of the low-recycling, hot edge regime has been an important goal of LTX and lithium plasma-facing component research in general, as it has potentially significant implications for the operation, design, and cost of fusion devices.

Accessing biological actions of Ganoderma secondary metabolites by in silico profiling

Science.gov (United States)

Grienke, Ulrike; Kaserer, Teresa; Pfluger, Florian; Mair, Christina E.; Langer, Thierry; Schuster, Daniela; Rollinger, Judith M.

2016-01-01

The species complex around the medicinal fungus Ganoderma lucidum Karst. (Ganodermataceae) is widely known in traditional medicines as well as in modern applications such as functional food or nutraceuticals. A considerable number of publications reflects its abundance and variety in biological actions either provoked by primary metabolites such as polysaccharides or secondary metabolites such as lanostane-type triterpenes. However, due to this remarkable amount of information, a rationalization of the individual Ganoderma constituents to biological actions on a molecular level is quite challenging. To overcome this issue, a database was generated containing meta-information, i.e. chemical structures and biological actions of hitherto identified Ganoderma constituents (279). This was followed by a computational approach subjecting this 3D multi-conformational molecular dataset to in silico parallel screening against an in-house collection of validated structure- and ligand-based 3D pharmacophore models. The predictive power of the evaluated in silico tools and hints from traditional application fields served as criteria for the model selection. Thus, we focused on representative druggable targets in the field of viral infections (5) and diseases related to the metabolic syndrome (22). The results obtained from this in silico approach were compared to bioactivity data available from the literature to distinguish between true and false positives or negatives. 89 and 197 Ganoderma compounds were predicted as ligands of at least one of the selected pharmacological targets in the antiviral and the metabolic syndrome screening, respectively. Among them only a minority of individual compounds (around 10%) has ever been investigated on these targets or for the associated biological activity. Accordingly, this study discloses putative ligand target interactions for a plethora of Ganoderma constituents in the empirically manifested field of viral diseases and metabolic

Comparison of the observed results of the electron density profiles with the IRI90

International Nuclear Information System (INIS)

Zhang Manlian; Radicella, S.M.; Dai Kailiang

1996-01-01

The daily and composite profiles and the thickness parameter of the electron density profiles are compared with the results of IRI90 for the stations of Ramey (15.8 deg. N, 292.9 deg. E), Wuchang (30.6 deg. N, 114.3 deg. E), Chongqing (29.5 deg. N, 106.4 deg. E) and Wrumchi (43.8 deg. N, 87.6 deg. E). It is found that the electron density profiles produced by IRI90, both with the old Standard B0 and the new Gulyaeva-B0 thickness parameter, are too thick below F2-peak compared with the observed results. It is also shown that the IRI90 results show a very poor agreement with the observed results for the intermediate (F1) layer of the ionosphere. (author). 1 ref., 4 figs,

Monte Carlo study of electron irradiation effect on YBCO dpa profiles

International Nuclear Information System (INIS)

Pinnera, I.; Cruz, C.; Abreu, Y.; Leyva, A.; Van Espen, P.

2011-01-01

The Monte Carlo assisted Classical Method (MCCM) consists on a calculation procedure for determining the displacements per atom (dpa) distribution in solid materials. This algorithm allows studying the gamma and electron irradiation damage in different materials. It is based on the electrons elastic scattering classic theories and the use of Monte Carlo simulation for the physical processes involved. The present study deals with the Monte Carlo simulation of electron irradiation effects on YBa 2 Cu 3 O 7-x (YBCO) slabs using the MCNPX code system. Displacements per atom distributions are obtained through the MCCM for electron irradiation up to 10 MeV. In-depth dpa profiles for electrons and positrons are obtained and analyzed. Also, for each atomic species in the material, the dpa distributions are calculated. All the results are discussed in the present contribution. (Author)

Metabolic Profiling of Impaired Cognitive Function in Patients Receiving Dialysis

OpenAIRE

Kurella Tamura, Manjula; Chertow, Glenn M.; Depner, Thomas A.; Nissenson, Allen R.; Schiller, Brigitte; Mehta, Ravindra L.; Liu, Sai; Sirich, Tammy L.

2016-01-01

Retention of uremic metabolites is a proposed cause of cognitive impairment in patients with ESRD. We used metabolic profiling to identify and validate uremic metabolites associated with impairment in executive function in two cohorts of patients receiving maintenance dialysis. We performed metabolic profiling using liquid chromatography/mass spectrometry applied to predialysis plasma samples from a discovery cohort of 141 patients and an independent replication cohort of 180 patients partici...

Volatiles and primary metabolites profiling in two Hibiscus sabdariffa (roselle) cultivars via headspace SPME-GC-MS and chemometrics.

Science.gov (United States)

Farag, Mohamed A; Rasheed, Dalia M; Kamal, Islam M

2015-12-01

Hibiscus sabdariffa (roselle) is a plant of considerable commercial importance worldwide as functional food due to its organic acids, mucilage, anthocyanins, macro and micro-nutrients content. Although Hibiscus flowers are emerging as very competitive targets for phytochemical studies, very little is known about their volatile composition and or aroma, such knowledge can be suspected to be relevant for understanding its olfactory and taste properties. To provide insight into Hibiscus flower aroma composition and for its future use in food and or pharmaceutical industry, volatile constituents from 2 cultivars grown in Egypt, viz. Aswan and Sudan-1 were profiled using solid-phase microextraction (SPME) coupled to GCMS. A total of 104 volatiles were identified with sugar and fatty acid derived volatiles amounting for the major volatile classes. To reveal for cultivar effect on volatile composition in an untargeted manner, multivariate data analysis was applied. Orthogonal projection to latent structures-discriminant analysis (OPLS-DA) revealed for 1-octen-3-ol versus furfural/acetic acid enrichment in Aswan and Sudan-1 cvs., respectively. Primary metabolites contributing to roselle taste and nutritional value viz. sugars and organic acids were profiled using GC-MS after silylation. The impact of probiotic bacteria on roselle infusion aroma profile was further assessed and revealed for the increase in furfural production with Lactobacillus plantarum inoculation and without affecting its anthocyanin content. This study provides the most complete map for volatiles, sugars and organic acids distribution in two Hibiscus flower cultivars and its fermented product. Copyright © 2015 Elsevier Ltd. All rights reserved.

Electron density profile measurements from hydrogen line intensity ratio method in Versatile Experimental Spherical Torus

Energy Technology Data Exchange (ETDEWEB)

Kim, YooSung; Shi, Yue-Jiang, E-mail: yjshi@snu.ac.kr; Yang, Jeong-hun; Kim, SeongCheol; Kim, Young-Gi; Dang, Jeong-Jeung; Yang, Seongmoo; Jo, Jungmin; Chung, Kyoung-Jae [Department of Nuclear Engineering, Seoul National University, Seoul 151-744 (Korea, Republic of); Oh, Soo-Ghee [Division of Energy Systems Research, Ajou University, Suwon 442-749 (Korea, Republic of); Hwang, Y. S. [Department of Nuclear Engineering, Seoul National University, Seoul 151-744 (Korea, Republic of); Center for Advanced Research in Fusion Reactor Engineering, Seoul National University, Seoul 151-744 (Korea, Republic of)

2016-11-15

Electron density profiles of versatile experiment spherical torus plasmas are measured by using a hydrogen line intensity ratio method. A fast-frame visible camera with appropriate bandpass filters is used to detect images of Balmer line intensities. The unique optical system makes it possible to take images of H{sub α} and H{sub β} radiation simultaneously, with only one camera. The frame rate is 1000 fps and the spatial resolution of the system is about 0.5 cm. One-dimensional local emissivity profiles have been obtained from the toroidal line of sight with viewing dumps. An initial result for the electron density profile is presented and is in reasonable agreement with values measured by a triple Langmuir probe.

Different Polar Metabolites and Protein Profiles between High- and Low-Quality Japanese Ginjo Sake.

Directory of Open Access Journals (Sweden)

Kei Takahashi

Full Text Available Japanese ginjo sake is a premium refined sake characterized by a pleasant fruity apple-like flavor and a sophisticated taste. Because of technical difficulties inherent in brewing ginjo sake, off-flavors sometimes occur. However, the metabolites responsible for off-flavors as well as those present or absent in higher quality ginjo sake remain uncertain. Here, the relationship between 202 polar chemical compounds in sake identified using capillary electrophoresis coupled with time-of-flight mass spectrometry and its organoleptic properties, such as quality and off-flavor, was examined. First, we found that some off-flavored sakes contained higher total amounts of metabolites than other sake samples. The results also identified that levels of 2-oxoglutaric acid and fumaric acid, metabolites in the tricarboxylic acid cycle, were highly but oppositely correlated with ginjo sake quality. Similarly, pyridoxine and pyridoxamine, co-enzymes for amino transferase, were also highly but oppositely correlated with ginjo sake quality. Additionally, pyruvic acid levels were associated with good quality as well. Compounds involved in the methionine salvage cycle, oxidative glutathione derivatives, and amino acid catabolites were correlated with low quality. Among off-flavors, an inharmonious bitter taste appeared attributable to polyamines. Furthermore, protein analysis displayed that a diversity of protein components and yeast protein (triosephosphate isomerase, TPI leakage was linked to the overall metabolite intensity in ginjo sake. This research provides insight into the relationship between sake components and organoleptic properties.

Global transcriptional, physiological and metabolite analyses of Desulfovibrio vulgaris Hildenborough responses to salt adaptation

Energy Technology Data Exchange (ETDEWEB)

He, Z.; Zhou, A.; Baidoo, E.; He, Q.; Joachimiak, M. P.; Benke, P.; Phan, R.; Mukhopadhyay, A.; Hemme, C.L.; Huang, K.; Alm, E.J.; Fields, M.W.; Wall, J.; Stahl, D.; Hazen, T.C.; Keasling, J.D.; Arkin, A.P.; Zhou, J.

2009-12-01

The response of Desulfovibrio vulgaris Hildenborough to salt adaptation (long-term NaCl exposure) was examined by physiological, global transcriptional, and metabolite analyses. The growth of D. vulgaris was inhibited by high levels of NaCl, and the growth inhibition could be relieved by the addition of exogenous amino acids (e.g., glutamate, alanine, tryptophan) or yeast extract. Salt adaptation induced the expression of genes involved in amino acid biosynthesis and transport, electron transfer, hydrogen oxidation, and general stress responses (e.g., heat shock proteins, phage shock proteins, and oxidative stress response proteins). Genes involved in carbon metabolism, cell motility, and phage structures were repressed. Comparison of transcriptomic profiles of D. vulgaris responses to salt adaptation with those of salt shock (short-term NaCl exposure) showed some similarity as well as a significant difference. Metabolite assays showed that glutamate and alanine were accumulated under salt adaptation, suggesting that they may be used as osmoprotectants in D. vulgaris. A conceptual model is proposed to link the observed results to currently available knowledge for further understanding the mechanisms of D. vulgaris adaptation to elevated NaCl.

Electron density profile reconstruction by maximum entropy method with multichannel HCN laser interferometer system on SPAC VII

International Nuclear Information System (INIS)

Kubo, S.; Narihara, K.; Tomita, Y.; Hasegawa, M.; Tsuzuki, T.; Mohri, A.

1988-01-01

A multichannel HCN laser interferometer system has been developed to investigate the plasma electron confinement properties in SPAC VII device. Maximum entropy method is applied to reconstruct the electron density profile from measured line integrated data. Particle diffusion coefficient in the peripheral region of the REB ring core spherator was obtained from the evolution of the density profile. (author)

Role of substituents on the reactivity and electron density profile of ...

Indian Academy of Sciences (India)

Home; Journals; Journal of Chemical Sciences; Volume 125; Issue 5. Role of substituents on the reactivity and electron density profile of diimine ligands: A density functional theory based study. Bhakti S Kulkarni Deepti Mishra Sourav Pal. Volume 125 Issue 5 September 2013 pp 1247-1258 ...

Characterization of primary and secondary metabolites of leaf and ...

African Journals Online (AJOL)

This study evaluates the primary and secondary metabolite profiles of Eurycoma longifolia Jack (EL) stems and leaves to determine whether it can be utilized for therapeutic purposes as the roots. A total of six types of extracts were tested. The extracts showed high content of glycosaponins, polysaccharides, proteins and ...

Accurate, fully-automated NMR spectral profiling for metabolomics.

Directory of Open Access Journals (Sweden)

Siamak Ravanbakhsh

Full Text Available Many diseases cause significant changes to the concentrations of small molecules (a.k.a. metabolites that appear in a person's biofluids, which means such diseases can often be readily detected from a person's "metabolic profile"-i.e., the list of concentrations of those metabolites. This information can be extracted from a biofluids Nuclear Magnetic Resonance (NMR spectrum. However, due to its complexity, NMR spectral profiling has remained manual, resulting in slow, expensive and error-prone procedures that have hindered clinical and industrial adoption of metabolomics via NMR. This paper presents a system, BAYESIL, which can quickly, accurately, and autonomously produce a person's metabolic profile. Given a 1D 1H NMR spectrum of a complex biofluid (specifically serum or cerebrospinal fluid, BAYESIL can automatically determine the metabolic profile. This requires first performing several spectral processing steps, then matching the resulting spectrum against a reference compound library, which contains the "signatures" of each relevant metabolite. BAYESIL views spectral matching as an inference problem within a probabilistic graphical model that rapidly approximates the most probable metabolic profile. Our extensive studies on a diverse set of complex mixtures including real biological samples (serum and CSF, defined mixtures and realistic computer generated spectra; involving > 50 compounds, show that BAYESIL can autonomously find the concentration of NMR-detectable metabolites accurately (~ 90% correct identification and ~ 10% quantification error, in less than 5 minutes on a single CPU. These results demonstrate that BAYESIL is the first fully-automatic publicly-accessible system that provides quantitative NMR spectral profiling effectively-with an accuracy on these biofluids that meets or exceeds the performance of trained experts. We anticipate this tool will usher in high-throughput metabolomics and enable a wealth of new applications of

Differences between flocculating yeast and regular industrial yeast in transcription and metabolite profiling during ethanol fermentation

Directory of Open Access Journals (Sweden)

Lili Li

2017-03-01

Full Text Available Objectives: To improve ethanolic fermentation performance of self-flocculating yeast, difference between a flocculating yeast strain and a regular industrial yeast strain was analyzed by transcriptional and metabolic approaches. Results: The number of down-regulated (industrial yeast YIC10 vs. flocculating yeast GIM2.71 and up-regulated genes were 4503 and 228, respectively. It is the economic regulation for YIC10 that non-essential genes were down-regulated, and cells put more “energy” into growth and ethanol production. Hexose transport and phosphorylation were not the limiting-steps in ethanol fermentation for GIM2.71 compared to YIC10, whereas the reaction of 1,3-disphosphoglycerate to 3-phosphoglycerate, the decarboxylation of pyruvate to acetaldehyde and its subsequent reduction to ethanol were the most limiting steps. GIM2.71 had stronger stress response than non-flocculating yeast and much more carbohydrate was distributed to other bypass, such as glycerol, acetate and trehalose synthesis. Conclusions: Differences between flocculating yeast and regular industrial yeast in transcription and metabolite profiling will provide clues for improving the fermentation performance of GIM2.71.

Determining of electron temperature profile on the cross section of a Tokamak, using ECE technique

Directory of Open Access Journals (Sweden)

M. Hosseinpour

2007-06-01

Full Text Available  In this paper we have used plasma electron cyclotron emissions at the second harmonic frequency of extraordinary mode to determine the temperature profile of the plasma produced in IR-T1 Tokamak. The emissions obtained at different frequencies by a 5-channel heterodyne receiver, have been analyzed to determine the spatial variation of the electron temperature on the plasma cross section. The results have been also used to show the three-dimensional time evolution of the temperature profile during the period of confinement.

Dependence of L-mode confinement on the electron cyclotron power deposition profile in the TCV tokamak

Science.gov (United States)

Kirneva, N. A.; Razumova, K. A.; Pochelon, A.; Behn, R.; Coda, S.; Curchod, L.; Duval, B. P.; Goodman, T. P.; Labit, B.; Karpushov, A. N.; Rancic, M.; Sauter, O.; Silva, M.; TCV Team

2012-01-01

Scenarios with different electron cyclotron heating power profile distributions and widths were compared for the first time in experiments on the Tokamak à Configuration Variable (TCV). The heating profile was changed from shot to shot over a wide range from localized on-axis, with normalized minor radius half-width at half maximum σ1/2 ~ 0.1, up to a widely distributed heating power profile with σ1/2 ~ 0.4 and finally to a profile peaked far off-axis. The global confinement, MHD activity, density, temperature and electron pressure profile evolution were compared. In particular, the energy confinement properties of discharges with localized on-axis heating and distributed on-axis heating were very similar, with degradation close to that predicted by the ITER L-mode scaling; in the case of off-axis heating, on the other hand, the confinement degradation was even stronger.

The role of supplemental ultraviolet-B radiation in altering the metabolite profile, essential oil content and composition, and free radical scavenging activities of Coleus forskohlii, an indigenous medicinal plant.

Science.gov (United States)

Takshak, Swabha; Agrawal, S B

2016-04-01

The effects of supplemental ultraviolet-B (s-UV-B; 3.6 kJ m(-2) day(-1) above ambient) radiation were investigated on plant metabolite profile, essential oil content and composition, and free radical scavenging capacities of methanolic extracts of Coleus forskohlii (an indigenous medicinal plant) grown under field conditions. Essential oil was isolated using hydrodistillation technique while alterations in metabolite profile and oil composition were determined via gas chromatography-mass spectroscopy (GC-MS). Leaf and root methanolic extracts were investigated via various in vitro assays for their DPPH radical-, superoxide radical-, hydrogen peroxide-, hydroxyl radical-, and nitric oxide radical scavenging activities, ferrous ion chelating activity, and reducing power. Phytochemical analysis revealed the presence of alkaloids, anthocyanins, coumarins, flavonoids, glycosides, phenols, saponins, steroids, tannins, and terpenoids. Oil content was found to be reduced (by ∼7 %) in supplemental UV-B (s-UV-B) treated plants; the composition of the plant extracts as well as essential oil was also considerably altered. Methanolic extracts from treated plant organs showed more potency as free radical scavengers (their EC50 values being lower than their respective controls). Anomalies were observed in Fe(2+) chelating activity for both leaves and roots. The present study concludes that s-UV-B adversely affects oil content in C. forskohlii and also alters the composition and contents of metabolites in both plant extracts and oil. The results also denote that s-UV-B treated plant organs might be more effective in safeguarding against oxidative stress, though further studies are required to authenticate these findings.

Metabolites from inhalation of aerosolized S-8 synthetic jet fuel in rats.

Science.gov (United States)

Tremblay, Raphael T; Martin, Sheppard A; Fisher, Jeffrey W

2011-01-01

Alternative fuels are being considered for civilian and military uses. One of these is S-8, a replacement jet fuel synthesized using the Fischer-Tropsch process, which contains no aromatic compounds and is mainly composed of straight and branched alkanes. Metabolites of S-8 fuel in laboratory animals have not been identified. The goal of this study was to identify metabolic products from exposure to aerosolized S-8 and a designed straight-chain alkane/polyaromatic mixture (decane, undecane, dodecane, tridecane, tetradecane, pentadecane, naphthalene, and 2-methylnaphthalene) in male Fischer 344 rats. Collected blood and tissue samples were analyzed for 70 straight and branched alcohols and ketones ranging from 7 to 15 carbons. No fuel metabolites were observed in the blood, lungs, brain, and fat following S-8 exposure. Metabolites were detected in the liver, urine, and feces. Most of the metabolites were 2- and 3-position alcohols and ketones of prominent hydrocarbons with very few 1- or 4-position metabolites. Following exposure to the alkane mixture, metabolites were observed in the blood, liver, and lungs. Interestingly, heavy metabolites (3-tridecanone, 2-tridecanol, and 2-tetradecanol) were observed only in the lung tissues possibly indicating that metabolism occurred in the lungs. With the exception of these heavy metabolites, the metabolic profiles observed in this study are consistent with previous studies reporting on the metabolism of individual alkanes. Further work is needed to determine the potential metabolic interactions of parent, primary, and secondary metabolites and identify more polar metabolites. Some metabolites may have potential use as biomarkers of exposure to fuels.

Monitoring Metabolite Profiles of Cannabis sativa L. Trichomes during Flowering Period Using 1H NMR-Based Metabolomics and Real-Time PCR.

Science.gov (United States)

Happyana, Nizar; Kayser, Oliver

2016-08-01

Cannabis sativa trichomes are glandular structures predominantly responsible for the biosynthesis of cannabinoids, the biologically active compounds unique to this plant. To the best of our knowledge, most metabolomic works on C. sativa that have been reported previously focused their investigations on the flowers and leaves of this plant. In this study, (1)H NMR-based metabolomics and real-time PCR analysis were applied for monitoring the metabolite profiles of C. sativa trichomes, variety Bediol, during the last 4 weeks of the flowering period. Partial least squares discriminant analysis models successfully classified metabolites of the trichomes based on the harvest time. Δ (9)-Tetrahydrocannabinolic acid (1) and cannabidiolic acid (2) constituted the vital differential components of the organic preparations, while asparagine, glutamine, fructose, and glucose proved to be their water-extracted counterparts. According to RT-PCR analysis, gene expression levels of olivetol synthase and olivetolic acid cyclase influenced the accumulation of cannabinoids in the Cannabis trichomes during the monitoring time. Moreover, quantitative (1)H NMR and RT-PCR analysis of the Cannabis trichomes suggested that the gene regulation of cannabinoid biosynthesis in the C. sativa variety Bediol is unique when compared with other C. sativa varieties. Georg Thieme Verlag KG Stuttgart · New York.

Deposition of diazepam and its metabolites in hair following a single dose of diazepam

DEFF Research Database (Denmark)

Wang, Xin; Johansen, Sys Stybe; Zhang, Yurong

2017-01-01

Only sporadic data are available on hair concentrations of diazepam and some of its metabolites (nordazepam, oxazepam, and temazepam) following a single controlled dose. The aim of this study was to investigate the deposition of diazepam and its metabolites in human hair after eight healthy...... volunteers (four women and four men, ages 24-26, East Asian) consumed 10 mg of diazepam. Hair was collected from all volunteers 1 month after exposure, and also 2 months post-exposure from men and 10 months post-exposure from women. Diazepam and the complete metabolite profile, including oxazepam glucuronide...... no differences by gender in the amounts of diazepam or metabolites found. The concentration of the main metabolite nordazepam was consistently higher than that of diazepam at both 1 and 2 months after consumption. Oxazepam and temazepam traces were found in some volunteers' hair, but the glucuronides were...

Abscisic acid metabolite profiling as indicators of plastic responses to drought in grasses from arid Patagonian Monte (Argentina).

Science.gov (United States)

Cenzano, Ana M; Masciarelli, O; Luna, M Virginia

2014-10-01

The identification of hormonal and biochemical traits that play functional roles in the adaptation to drought is necessary for the conservation and planning of rangeland management. The aim of this study was to evaluate the effects of drought on i) the water content (WC) of different plant organs, ii) the endogenous level of abscisic acid (ABA) and metabolites (phaseic acid-PA, dihydrophaseic acid-DPA and abscisic acid conjugated with glucose ester-ABA-GE), iii) the total carotenoid concentration and iv) to compare the traits of two desert perennial grasses (Pappostipa speciosa and Poa ligularis) with contrasting morphological and functional drought resistance traits and life-history strategies. Both species were subjected to two levels of gravimetric soil moisture (the highest near field capacity during autumn-winter and the lowest corresponding to summer drought). Drought significantly increased the ABA and DPA levels in the green leaves of P. speciosa and P. ligularis. Drought decreased ABA in the roots of P. speciosa while it increased ABA in the roots of P. ligularis. P. ligularis had the highest ABA level and WC in green leaves. While P. speciosa had the highest DPA levels in leaves. In conclusion, we found the highest ABA level in the mesophytic species P. ligularis and the lowest ABA level in the xerophytic species P. speciosa, revealing that the ABA metabolite profile in each grass species is a plastic response to drought resistance. Copyright © 2014 Elsevier Masson SAS. All rights reserved.

Observation of the skin-like profiles of electron temperature and density of turbulently heated plasmas in the TRIAM-1 tokamak

International Nuclear Information System (INIS)

Hiraki, Naoji; Nakamura, Kazuo; Toi, Kazuo; Itoh, Satoshi

1980-01-01

The time evolution of electron temperature and density profiles are measured on the turbulent heating experiment in the TRIAM-1 tokamak. The skin-like profiles of electron temperature and density are observed just after the application of the pulsed electric field for turbulent heating. The width of the skin layer of the electron temperature profile is about 1 cm, and agrees well with the theoretical value. The above mentioned skin heating of electrons just after the heating pulse is also spectroscopically confirmed by the remarkable decrease of the volume emission of visible lines which is localized at the outer plasma region. (author)

Observation of the skin-like profiles of electron temperature and density of turbulently heated plasmas in the TRIAM-1 tokamak

Energy Technology Data Exchange (ETDEWEB)

Hiraki, N; Nakamura, K; Toi, K; Itoh, S [Kyushu Univ., Fukuoka (Japan). Research Inst. for Applied Mechanics

1980-07-01

The time evolution of electron temperature and density profiles are measured on the turbulent heating experiment in the TRIAM-1 tokamak. The skin-like profiles of electron temperature and density are observed just after the application of the pulsed electric field for turbulent heating. The width of the skin layer of the electron temperature profile is about 1 cm, and agrees well with the theoretical value. The above mentioned skin heating of electrons just after the heating pulse is also spectroscopically confirmed by the remarkable decrease of the volume emission of visible lines which is localized at the outer plasma region.

Flavanol-Enriched Cocoa Powder Alters the Intestinal Microbiota, Tissue and Fluid Metabolite Profiles, and Intestinal Gene Expression in Pigs1234

Science.gov (United States)

Jang, Saebyeol; Sun, Jianghao; Chen, Pei; Lakshman, Sukla; Molokin, Aleksey; Harnly, James M; Vinyard, Bryan T; Urban, Joseph F; Davis, Cindy D; Solano-Aguilar, Gloria

2016-01-01

Background: Consumption of cocoa-derived polyphenols has been associated with several health benefits; however, their effects on the intestinal microbiome and related features of host intestinal health are not adequately understood. Objective: The objective of this study was to determine the effects of eating flavanol-enriched cocoa powder on the composition of the gut microbiota, tissue metabolite profiles, and intestinal immune status. Methods: Male pigs (5 mo old, 28 kg mean body weight) were supplemented with 0, 2.5, 10, or 20 g flavanol-enriched cocoa powder/d for 27 d. Metabolites in serum, urine, the proximal colon contents, liver, and adipose tissue; bacterial abundance in the intestinal contents and feces; and intestinal tissue gene expression of inflammatory markers and Toll-like receptors (TLRs) were then determined. Results: O-methyl-epicatechin-glucuronide conjugates dose-dependently increased (P cocoa powder. The concentration of 3-hydroxyphenylpropionic acid isomers in urine decreased as the dose of cocoa powder fed to pigs increased (75–85%, P cocoa powder/d, respectively. Moreover, consumption of cocoa powder reduced TLR9 gene expression in ileal Peyer’s patches (67–80%, P cocoa powder/d compared with pigs not supplemented with cocoa powder. Conclusion: This study demonstrates that consumption of cocoa powder by pigs can contribute to gut health by enhancing the abundance of Lactobacillus and Bifidobacterium species and modulating markers of localized intestinal immunity. PMID:26936136

Electron density and temperature profile diagnostics for C-2 field reversed configuration plasmas

Energy Technology Data Exchange (ETDEWEB)

Deng, B. H.; Kinley, J. S.; Schroeder, J. [Tri Alpha Energy, Inc., Rancho Santa Margarita, California 92688 (United States)

2012-10-15

The 9-point Thomson scattering diagnostic system for the C-2 field reversed configuration plasmas is improved and the measured electron temperature profiles are consistent with theoretical expectations. Rayleigh scattering revealed a finite line width of the ruby laser emission, which complicates density calibration. Taking advantage of the plasma wobble motion, density profile reconstruction accuracy from the 6-chord two-color CO{sub 2}/HeNe interferometer data is improved.

Liquid-chromatography mass spectrometry (LC-MS) of steroid hormone metabolites and its applications

Science.gov (United States)

Penning, Trevor M.; Lee, Seon-Hwa; Jin, Yi; Gutierrez, Alejandro; Blair, Ian A.

2010-01-01

Advances in liquid chromatography-mass spectrometry (LC-MS) can be used to measure steroid hormone metabolites in vitro and in vivo. We find that LC-Electrospray Ionization (ESI)-MS using a LCQ ion trap mass spectrometer in the negative ion mode can be used to monitor the product profile that results from 5α–dihydrotestosterone(DHT)-17β-glucuronide, DHT-17β-sulfate, and tibolone-17β-sulfate reduction catalyzed by human members of the aldo-keto reductase (AKR) 1C subfamily and assign kinetic constants to these reactions. We also developed a stable-isotope dilution LC-electron capture atmospheric pressure chemical ionization (ECAPCI)-MS method for the quantitative analysis of estrone (E1) and its metabolites as pentafluorobenzyl (PFB) derivatives in human plasma in the attomole range. The limit of detection for E1-PFB was 740 attomole on column. Separations can be performed using normal-phase LC because ionization takes place in the gas phase rather than in solution. This permits efficient separation of the regioisomeric 2- and 4-methoxy-E1. The method was validated for the simultaneous analysis of plasma E2 and its metabolites: 2-methoxy-E2, 4-methoxy-E2, 16α-hydroxy-E2, estrone (E1), 2-methoxy-E1, 4-methoxy-EI, and 16α-hydroxy-E1 from 5 pg/mL to 2,000 pg/mL. Our LC-MS methods have sufficient sensitivity to detect steroid hormone levels in prostate and breast tumors and should aid their molecular diagnosis and treatment. PMID:20083198

Global metabolic profiling procedures for urine using UPLC-MS.

Science.gov (United States)

Want, Elizabeth J; Wilson, Ian D; Gika, Helen; Theodoridis, Georgios; Plumb, Robert S; Shockcor, John; Holmes, Elaine; Nicholson, Jeremy K

2010-06-01

The production of 'global' metabolite profiles involves measuring low molecular-weight metabolites (sample preparation, stability/storage and the selection of chromatographic conditions that balance metabolome coverage, chromatographic resolution and throughput. We discuss quality control and metabolite identification, as well as provide details of multivariate data analysis approaches for analyzing such MS data. Using this protocol, the analysis of a sample set in 96-well plate format, would take ca. 30 h, including 1 h for system setup, 1-2 h for sample preparation, 24 h for UPLC-MS analysis and 1-2 h for initial data processing. The use of UPLC-MS for metabolic profiling in this way is not faster than the conventional HPLC-based methods but, because of improved chromatographic performance, provides superior metabolome coverage.

Sample preparation optimization in fecal metabolic profiling.

Science.gov (United States)

Deda, Olga; Chatziioannou, Anastasia Chrysovalantou; Fasoula, Stella; Palachanis, Dimitris; Raikos, Νicolaos; Theodoridis, Georgios A; Gika, Helen G

2017-03-15

Metabolomic analysis of feces can provide useful insight on the metabolic status, the health/disease state of the human/animal and the symbiosis with the gut microbiome. As a result, recently there is increased interest on the application of holistic analysis of feces for biomarker discovery. For metabolomics applications, the sample preparation process used prior to the analysis of fecal samples is of high importance, as it greatly affects the obtained metabolic profile, especially since feces, as matrix are diversifying in their physicochemical characteristics and molecular content. However there is still little information in the literature and lack of a universal approach on sample treatment for fecal metabolic profiling. The scope of the present work was to study the conditions for sample preparation of rat feces with the ultimate goal of the acquisition of comprehensive metabolic profiles either untargeted by NMR spectroscopy and GC-MS or targeted by HILIC-MS/MS. A fecal sample pooled from male and female Wistar rats was extracted under various conditions by modifying the pH value, the nature of the organic solvent and the sample weight to solvent volume ratio. It was found that the 1/2 (w f /v s ) ratio provided the highest number of metabolites under neutral and basic conditions in both untargeted profiling techniques. Concerning LC-MS profiles, neutral acetonitrile and propanol provided higher signals and wide metabolite coverage, though extraction efficiency is metabolite dependent. Copyright © 2016 Elsevier B.V. All rights reserved.

Antimicrobial properties and the influence of temperature on secondary metabolite production in cold environment soil fungi

Science.gov (United States)

Yogabaanu, U.; Weber, Jean-Frederic Faizal; Convey, Peter; Rizman-Idid, Mohammed; Alias, Siti Aisyah

2017-12-01

The Arctic and Antarctic share environmental extremes. To survive in such environments, microbes such as soil fungi need to compete with or protect themselves effectively from other soil microbiota and to obtain the often scarce nutrients available, and many use secondary metabolites to facilitate this. We therefore (i) screened for antimicrobial properties of cold-environment Arctic and Antarctic soil fungi, and (ii) identified changes in the secreted secondary metabolite profiles of a subset of these strains in response to temperature variation. A total of 40 polar soil fungal strains from King George Island, maritime Antarctic and Hornsund, Svalbard, High Arctic, were obtained from the Malaysian National Antarctic Research Centre culture collections. The plug assay technique was used to screen for antimicrobial potential against Gram-positive and Gram-negative human pathogenic bacteria (Bacillus subtilis, B. cereus, Pseudomonas aeruginosa, Enterococcus faecalis and Escherichia coli). About 45% of the tested fungal strains showed antimicrobial activity against at least one tested microorganism. Three fungal isolates showed good bioactivity and were subjected to secondary metabolite profiling at different temperatures (4, 10, 15 and 28 °C). We observed a range of responses in fungal metabolite production when incubated at varying temperatures, confirming an influence of environmental conditions such as temperature on the production of secondary metabolites.

Effect of masticatory stimulation on the quantity and quality of saliva and the salivary metabolomic profile.

Directory of Open Access Journals (Sweden)

Nobuyuki Okuma

Full Text Available This study characterized the changes in quality and quantity of saliva, and changes in the salivary metabolomic profile, to understand the effects of masticatory stimulation.Stimulated and unstimulated saliva samples were collected from 55 subjects and salivary hydrophilic metabolites were comprehensively quantified using capillary electrophoresis-time-of-flight mass spectrometry.In total, 137 metabolites were identified and quantified. The concentrations of 44 metabolites in stimulated saliva were significantly higher than those in unstimulated saliva. Pathway analysis identified the upregulation of the urea cycle and synthesis and degradation pathways of glycine, serine, cysteine and threonine in stimulated saliva. A principal component analysis revealed that the effect of masticatory stimulation on salivary metabolomic profiles was less dependent on sample population sex, age, and smoking. The concentrations of only 1 metabolite in unstimulated saliva, and of 3 metabolites stimulated saliva, showed significant correlation with salivary secretion volume, indicating that the salivary metabolomic profile and salivary secretion volume were independent factors.Masticatory stimulation affected not only salivary secretion volume, but also metabolite concentration patterns. A low correlation between the secretion volume and these patterns supports the conclusion that the salivary metabolomic profile may be a new indicator to characterize masticatory stimulation.

Fungal and bacterial metabolites in commercial poultry feed from Nigeria.

Science.gov (United States)

Ezekiel, C N; Bandyopadhyay, R; Sulyok, M; Warth, B; Krska, R

2012-08-01

Metabolites of toxigenic fungi and bacteria occur as natural contaminants (e.g. mycotoxins) in feedstuffs making them unsafe to animals. The multi-toxin profiles in 58 commercial poultry feed samples collected from 19 districts in 17 states of Nigeria were determined by LC/ESI-MS/MS with a single extraction step and no clean-up. Sixty-three (56 fungal and seven bacterial) metabolites were detected with concentrations ranging up to 10,200 µg kg⁻¹ in the case of aurofusarin. Fusarium toxins were the most prevalent group of fungal metabolites, whereas valinomycin occurred in more than 50% of the samples. Twelve non-regulatory fungal and seven bacterial metabolites detected and quantified in this study have never been reported previously in naturally contaminated stored grains or finished feed. Among the regulatory toxins in poultry feed, aflatoxin concentrations in 62% of samples were above 20 µg kg⁻¹, demonstrating high prevalence of unsafe levels of aflatoxins in Nigeria. Deoxynivalenol concentrations exceeded 1000 µg kg⁻¹ in 10.3% of samples. Actions are required to reduce the consequences from regulatory mycotoxins and understand the risks of the single or co-occurrence of non-regulatory metabolites for the benefit of the poultry industry.

Comparative metabolite profiling and fingerprinting of genus Passiflora leaves using a multiplex approach of UPLC-MS and NMR analyzed by chemometric tools.

Science.gov (United States)

Farag, Mohamed A; Otify, Asmaa; Porzel, Andrea; Michel, Camilia George; Elsayed, Aly; Wessjohann, Ludger A

2016-05-01

Passiflora incarnata as well as some other Passiflora species are reported to possess anxiolytic and sedative activity and to treat various CNS disorders. The medicinal use of only a few Passiflora species has been scientifically verified. There are over 400 species in the Passiflora genus worldwide, most of which have been little characterized in terms of phytochemical or pharmacological properties. Herein, large-scale multi-targeted metabolic profiling and fingerprinting techniques were utilized to help gain a broader insight into Passiflora species leaves' chemical composition. Nuclear magnetic resonance spectroscopy (NMR) and mass spectrometry (MS) spectra of extracted components derived from 17 Passiflora accessions and from different geographical origins were analyzed using multivariate data analyses. A total of 78 metabolites were tentatively identified, that is, 20 C-flavonoids, 8 O-flavonoids, 21 C, O-flavonoids, 2 cyanogenic glycosides, and 23 fatty acid conjugates, of which several flavonoid conjugates are for the first time to be reported in Passiflora spp. To the best of our knowledge, this study provides the most complete map for secondary metabolite distribution within that genus. Major signals in (1)H-NMR and MS spectra contributing to species discrimination were assigned to those of C-flavonoids including isovitexin-2″-O-xyloside, luteolin-C-deoxyhexoside-O-hexoside, schaftoside, isovitexin, and isoorientin. P. incarnata was found most enriched in C-flavonoids, justifying its use as an official drug within that genus. Compared to NMR, LC-MS was found more effective in sample classification based on genetic and/ or geographical origin as revealed from derived multivariate data analyses. Novel insight on metabolite candidates to mediate for Passiflora CNS sedative effects is also presented.

Metabolomic profiling to characterize acute intestinal ischemia/reperfusion injury.

Directory of Open Access Journals (Sweden)

Rachel G Khadaroo

Full Text Available Sepsis and septic shock are the leading causes of death in critically ill patients. Acute intestinal ischemia/reperfusion (AII/R is an adaptive response to shock. The high mortality rate from AII/R is due to the severity of the disease and, more importantly, the failure of timely diagnosis. The objective of this investigation is to use nuclear magnetic resonance (NMR analysis to characterize urine metabolomic profile of AII/R injury in a mouse model. Animals were exposed to sham, early (30 min or late (60 min acute intestinal ischemia by complete occlusion of the superior mesenteric artery, followed by 2 hrs of reperfusion. Urine was collected and analyzed by NMR spectroscopy. Urinary metabolite concentrations demonstrated that different profiles could be delineated based on the duration of the intestinal ischemia. Metabolites such as allantoin, creatinine, proline, and methylamine could be predictive of AII/R injury. Lactate, currently used for clinical diagnosis, was found not to significantly contribute to the classification model for either early or late ischemia. This study demonstrates that patterns of changes in urinary metabolites are effective at distinguishing AII/R progression in an animal model. This is a proof-of-concept study to further support examination of metabolites in the clinical diagnosis of intestinal ischemia reperfusion injury in patients. The discovery of a fingerprint metabolite profile of AII/R will be a major advancement in the diagnosis, treatment, and prevention of systemic injury in critically ill patients.

Tissue-based metabolite profiling and qualitative comparison of two species of Achyranthes roots by use of UHPLC-QTOF MS and laser micro-dissection

Institute of Scientific and Technical Information of China (English)

Yogini Jaiswal; Zhitao Liang; Alan Ho; Hubiao Chen; Leonard Williams; Zhongzhen Zhao

2018-01-01

Achyranthes bidentata and Achyranthes aspera are saponin and steroid rich medicinal plants, used extensively for therapeutic treatments in Traditional Chinese Medicine (TCM) and Ayurveda. A. bidentata is reported to be one of the rare and extensively exploited medicinal plant species that face the issue of being endangered. Finding qualitative substitute with identical phyto-constituents contributing to similar composition and pharmacological benefits wil help in reducing the burden of exploitation of the natural habitats of such plants. In the present study, a comparative metabolite analysis of the whole drug and specific tissues isolated by laser micro-dissection (LMD) was carried out for both the selected species, by use of ultra-high performance liquid chromatography-quadrupole time-of-flight mass spectrometry (UHPLC-QTOF MS). The results of the study indicate that the cortex and the medullary ray tissues are rich in their content of steroidal and saponin con-stituents such as (25S)-inokosterone-20,22-acetonide, ginsenoside Ro, bidentatoside II and achyranthoside B. Metabolite profiling of the whole tissues of both the species indicates presence of identical constituents. Thus, it is inferred that A. bidentata and A. aspera can be used as qualitative substitutes for each other.

¹H NMR-based metabolic profiling of human rectal cancer tissue

Science.gov (United States)

2013-01-01

Background Rectal cancer is one of the most prevalent tumor types. Understanding the metabolic profile of rectal cancer is important for developing therapeutic approaches and molecular diagnosis. Methods Here, we report a metabonomics profiling of tissue samples on a large cohort of human rectal cancer subjects (n = 127) and normal controls (n = 43) using 1H nuclear magnetic resonance (1H NMR) based metabonomics assay, which is a highly sensitive and non-destructive method for the biomarker identification in biological systems. Principal component analysis (PCA), partial least squares discriminant analysis (PLS-DA) and orthogonal projection to latent structure with discriminant analysis (OPLS-DA) were applied to analyze the 1H-NMR profiling data to identify the distinguishing metabolites of rectal cancer. Results Excellent separation was obtained and distinguishing metabolites were observed among the different stages of rectal cancer tissues (stage I = 35; stage II = 37; stage III = 37 and stage IV = 18) and normal controls. A total of 38 differential metabolites were identified, 16 of which were closely correlated with the stage of rectal cancer. The up-regulation of 10 metabolites, including lactate, threonine, acetate, glutathione, uracil, succinate, serine, formate, lysine and tyrosine, were detected in the cancer tissues. On the other hand, 6 metabolites, including myo-inositol, taurine, phosphocreatine, creatine, betaine and dimethylglycine were decreased in cancer tissues. These modified metabolites revealed disturbance of energy, amino acids, ketone body and choline metabolism, which may be correlated with the progression of human rectal cancer. Conclusion Our findings firstly identify the distinguishing metabolites in different stages of rectal cancer tissues, indicating possibility of the attribution of metabolites disturbance to the progression of rectal cancer. The altered metabolites may be as potential biomarkers, which would

Antioxidant properties and global metabolite screening of the probiotic yeast Saccharomyces cerevisiae var. boulardii.

Science.gov (United States)

Datta, Suprama; Timson, David J; Annapure, Uday S

2017-07-01

Saccharomyces cerevisiae var. boulardii is the only yeast species with probiotic properties. It is considered to have therapeutic significance in gastrointestinal disorders. In the present study, a comparative physiological study between this yeast and Saccharomyces cerevisiae (BY4742) was performed by evaluating two prominent traits of probiotic species, responses to different stress conditions and antioxidant capacity. A global metabolite profile was also developed aiming to identify which therapeutically important secondary metabolites are produced. Saccharomyces cerevisiae var. boulardii showed no significant difference in growth patterns but greater stress tolerance compared to S. cerevisiae. It also demonstrated a six- to 10-fold greater antioxidant potential (judged by the 1,1-diphenyl-2-picrylhydrazyl assay), with a 70-fold higher total phenolic content and a 20-fold higher total flavonoid content in the extracellular fraction. These features were clearly differentiated by principal component analysis and further indicated by metabolite profiling. The extracellular fraction of the S. cerevisiae var. boulardii cultures was found to be rich in polyphenolic metabolites: vanillic acid, cinnamic acid, phenyl ethyl alcohol (rose oil), erythromycin, amphetamine and vitamin B 6 , which results in the antioxidant capacity of this strain. The present study presents a new perspective for differentiating the two genetically related strains of yeast, S. cerevisiae and S. cerevisiae var. boulardii by assessing their metabolome fingerprints. In addition to the correlation of the phenotypic properties with the secretory metabolites of these two yeasts, the present study also emphasizes the potential to exploit S. cerevisiae var. boulardii in the industrial production of these metabolites. © 2016 Society of Chemical Industry. © 2016 Society of Chemical Industry.

The metabolic profile of long-lived Drosophila melanogaster

DEFF Research Database (Denmark)

Sarup, Pernille Merete; Pedersen, Simon Metz; Nielsen, Niels Christian

2012-01-01

We investigated the age-related changes in the metabolic profile of male Drosophila melanogaster and compared the metabolic profile of flies selected for increased longevity to that of control flies of equal age. We found clear differences in metabolite composition between selection regimes...

Genetics meets metabolomics: a genome-wide association study of metabolite profiles in human serum.

Directory of Open Access Journals (Sweden)

Christian Gieger

2008-11-01

Full Text Available The rapidly evolving field of metabolomics aims at a comprehensive measurement of ideally all endogenous metabolites in a cell or body fluid. It thereby provides a functional readout of the physiological state of the human body. Genetic variants that associate with changes in the homeostasis of key lipids, carbohydrates, or amino acids are not only expected to display much larger effect sizes due to their direct involvement in metabolite conversion modification, but should also provide access to the biochemical context of such variations, in particular when enzyme coding genes are concerned. To test this hypothesis, we conducted what is, to the best of our knowledge, the first GWA study with metabolomics based on the quantitative measurement of 363 metabolites in serum of 284 male participants of the KORA study. We found associations of frequent single nucleotide polymorphisms (SNPs with considerable differences in the metabolic homeostasis of the human body, explaining up to 12% of the observed variance. Using ratios of certain metabolite concentrations as a proxy for enzymatic activity, up to 28% of the variance can be explained (p-values 10(-16 to 10(-21. We identified four genetic variants in genes coding for enzymes (FADS1, LIPC, SCAD, MCAD where the corresponding metabolic phenotype (metabotype clearly matches the biochemical pathways in which these enzymes are active. Our results suggest that common genetic polymorphisms induce major differentiations in the metabolic make-up of the human population. This may lead to a novel approach to personalized health care based on a combination of genotyping and metabolic characterization. These genetically determined metabotypes may subscribe the risk for a certain medical phenotype, the response to a given drug treatment, or the reaction to a nutritional intervention or environmental challenge.

Electron temperature and density profiles measurement in the TJ-1 tokamak by Thomson scattering

International Nuclear Information System (INIS)

Pardo, C.; Zurro, B.

1986-01-01

Electron temperature and density profiles of ohmically heated hydrogen plasmas in the TJ-1 tokamak have been measured by Thomson scattering. The temperature profile peaks sharply in the central region while the density profile is very flat. Temperature values between 100 and 390 eV have been measured for densities in the range of 5.10 12 to 2.6.10 13 cm -3 . Parameters characterizing TJ-1 plasma, such as confinement times Z eff , have been deduced from experimental data. Energy confinement times are compared with experimental scaling laws. (author)

MSD-MAP: A Network-Based Systems Biology Platform for Predicting Disease-Metabolite Links.

Science.gov (United States)

Wathieu, Henri; Issa, Naiem T; Mohandoss, Manisha; Byers, Stephen W; Dakshanamurthy, Sivanesan

2017-01-01

Cancer-associated metabolites result from cell-wide mechanisms of dysregulation. The field of metabolomics has sought to identify these aberrant metabolites as disease biomarkers, clues to understanding disease mechanisms, or even as therapeutic agents. This study was undertaken to reliably predict metabolites associated with colorectal, esophageal, and prostate cancers. Metabolite and disease biological action networks were compared in a computational platform called MSD-MAP (Multi Scale Disease-Metabolite Association Platform). Using differential gene expression analysis with patient-based RNAseq data from The Cancer Genome Atlas, genes up- or down-regulated in cancer compared to normal tissue were identified. Relational databases were used to map biological entities including pathways, functions, and interacting proteins, to those differential disease genes. Similar relational maps were built for metabolites, stemming from known and in silico predicted metabolite-protein associations. The hypergeometric test was used to find statistically significant relationships between disease and metabolite biological signatures at each tier, and metabolites were assessed for multi-scale association with each cancer. Metabolite networks were also directly associated with various other diseases using a disease functional perturbation database. Our platform recapitulated metabolite-disease links that have been empirically verified in the scientific literature, with network-based mapping of jointly-associated biological activity also matching known disease mechanisms. This was true for colorectal, esophageal, and prostate cancers, using metabolite action networks stemming from both predicted and known functional protein associations. By employing systems biology concepts, MSD-MAP reliably predicted known cancermetabolite links, and may serve as a predictive tool to streamline conventional metabolomic profiling methodologies. Copyright© Bentham Science Publishers; For any

Metabolite Profiling in the Pursuit of Biomarkers for IVF Outcome: The Case for Metabolomics Studies

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C. McRae

2013-01-01

Full Text Available Background. This paper presents the literature on biomarkers of in vitro fertilisation (IVF outcome, demonstrating the progression of these studies towards metabolite profiling, specifically metabolomics. The need for more, and improved, metabolomics studies in the field of assisted conception is discussed. Methods. Searches were performed on ISI Web of Knowledge SM for literature associated with biomarkers of oocyte and embryo quality, and biomarkers of IVF outcome in embryo culture medium, follicular fluid (FF, and blood plasma in female mammals. Results. Metabolomics in the field of female reproduction is still in its infancy. Metabolomics investigations of embryo culture medium for embryo selection have been the most common, but only within the last five years. Only in 2012 has the first metabolomics investigation of FF for biomarkers of oocyte quality been reported. The only metabolomics studies of human blood plasma in this context have been aimed at identifying women with polycystic ovary syndrome (PCOS. Conclusions. Metabolomics is becoming more established in the field of assisted conception, but the studies performed so far have been preliminary and not all potential applications have yet been explored. With further improved metabolomics studies, the possibility of identifying a method for predicting IVF outcome may become a reality.

Hollow density profile on electron cyclotron resonance heating JFT-2M plasma

International Nuclear Information System (INIS)

Yamauchi, Toshihiko; Hoshino, Katsumichi; Kawashima, Hisato; Ogawa, Toshihide; Kawakami, Tomohide; Shiina, Tomio; Ishige, Youichi

1998-01-01

The first hollow electron density profile in the central region on the JAERI Fusion Torus-2M (JFT-2M) is measured during electron cyclotron resonance heating (ECRH) with a TV Thomson scattering system (TVTS). The peripheral region is not hollow but is accumulated due to pump-out from the central region. The hollowness increases with time but is saturated at ∼40 ms and maintains a constant hollow ratio. The hollowness is strongly related to the steep temperature gradient of the heated zone. (author)

Chemopreventive Activities of Sulforaphane and Its Metabolites in Human Hepatoma HepG2 Cells

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Peng Liu

2018-05-01

Full Text Available Sulforaphane (SFN exhibits chemopreventive effects through various mechanisms. However, few studies have focused on the bioactivities of its metabolites. Here, three metabolites derived from SFN were studied, known as sulforaphane glutathione, sulforaphane cysteine and sulforaphane-N-acetylcysteine. Their effects on cell viability, DNA damage, tumorigenicity, cell migration and adhesion were measured in human hepatoma HepG2 cells, and their anti-angiogenetic effects were determined in a 3D co-culture model of human umbilical vein endothelial cells (HUVECs and pericytes. Results indicated that these metabolites at high doses decreased cancer cell viability, induced DNA damage and inhibited motility, and impaired endothelial cell migration and tube formation. Additionally, pre-treatment with low doses of SFN metabolites protected against H2O2 challenge. The activation of the nuclear factor E2-related factor 2 (Nrf2-antioxidant response element (ARE pathway and the induction of intracellular glutathione (GSH played an important role in the cytoprotective effects of SFN metabolites. In conclusion, SFN metabolites exhibited similar cytotoxic and cytoprotective effects to SFN, which proves the necessity to study the mechanisms of action of not only SFN but also of its metabolites. Based on the different tissue distribution profiles of these metabolites, the most relevant chemical forms can be selected for targeted chemoprevention.

Metabolite characterization of a novel anti-cancer agent, icotinib, in humans through liquid chromatography/quadrupole time-of-flight tandem mass spectrometry.

Science.gov (United States)

Liu, Dongyang; Jiang, Ji; Zhang, Li; Tan, Fenlai; Wang, Yingxiang; Hu, Pei

2011-08-15

Icotinib is a novel anti-cancer drug that has shown promising clinical efficacy and safety in patients with non-small-cell lung cancer (NSCLC). At this time, the metabolic fate of icotinib in humans is unknown. In the present study, a liquid chromatography/quadrupole time-of-flight tandem mass spectrometry (LC/Q-TOF MS) method was established to characterize metabolites of icotinib in human plasma, urine and feces. In addition, nuclear magnetic resonance (NMR) detection was utilized to determine the connection between side-chain and quinazoline groups for some complex metabolites. In total, 29 human metabolites (21 isomer metabolites) were characterized, of which 23 metabolites are novel compared to the metabolites in rats. This metabolic study revealed that icotinib was extensively metabolized at the 12-crown-4 ether moiety (ring-opening and further oxidation), carbon 15 (hydroxylation) and an acetylene moiety (oxidation) to yield 19 oxidized metabolites and to further form 10 conjugates with sulfate acid or glucuronic acid. To our knowledge, this is the first report of the human metabolic profile of icotinib. Study results indicated that significant attention should be paid to the metabolic profiles of NSCLC patients during the development of icotinib. Copyright © 2011 John Wiley & Sons, Ltd.

Electron beam and optical depth profiling of quasibulk GaN

International Nuclear Information System (INIS)

Chernyak, L.; Osinsky, A.; Nootz, G.; Schulte, A.; Jasinski, J.; Benamara, M.; Liliental-Weber, Z.; Look, D. C.; Molnar, R. J.

2000-01-01

Electron beam and optical depth profiling of thick (5.5--64 μm) quasibulk n-type GaN samples, grown by hydride vapor-phase epitaxy, were carried out using electron beam induced current (EBIC), microphotoluminescence (PL), and transmission electron microscopy (TEM). The minority carrier diffusion length, L, was found to increase linearly from 0.25 μm, at a distance of about 5 μm from the GaN/sapphire interface, to 0.63 μm at the GaN surface, for a 36-μm-thick sample. The increase in L was accompanied by a corresponding increase in PL band-to-band radiative transition intensity as a function of distance from the GaN/sapphire interface. We attribute the latter changes in PL intensity and minority carrier diffusion length to a reduced carrier mobility and lifetime at the interface, due to scattering at threading dislocations. The results of EBIC and PL measurements are in good agreement with the values for dislocation density obtained using TEM

Three plasma metabolite signatures for diagnosing high altitude pulmonary edema

Science.gov (United States)

Guo, Li; Tan, Guangguo; Liu, Ping; Li, Huijie; Tang, Lulu; Huang, Lan; Ren, Qian

2015-10-01

High-altitude pulmonary edema (HAPE) is a potentially fatal condition, occurring at altitudes greater than 3,000 m and affecting rapidly ascending, non-acclimatized healthy individuals. However, the lack of biomarkers for this disease still constitutes a bottleneck in the clinical diagnosis. Here, ultra-high performance liquid chromatography coupled with Q-TOF mass spectrometry was applied to study plasma metabolite profiling from 57 HAPE and 57 control subjects. 14 differential plasma metabolites responsible for the discrimination between the two groups from discovery set (35 HAPE subjects and 35 healthy controls) were identified. Furthermore, 3 of the 14 metabolites (C8-ceramide, sphingosine and glutamine) were selected as candidate diagnostic biomarkers for HAPE using metabolic pathway impact analysis. The feasibility of using the combination of these three biomarkers for HAPE was evaluated, where the area under the receiver operating characteristic curve (AUC) was 0.981 and 0.942 in the discovery set and the validation set (22 HAPE subjects and 22 healthy controls), respectively. Taken together, these results suggested that this composite plasma metabolite signature may be used in HAPE diagnosis, especially after further investigation and verification with larger samples.

Analysis of Metabolites in Stem Parasitic Plant Interactions: Interaction of Cuscuta–Momordica versus Cassytha–Ipomoea

Science.gov (United States)

Furuhashi, Takeshi; Nakamura, Takemichi; Iwase, Koji

2016-01-01

Cuscuta and Cassytha are two well-known stem parasitic plant genera with reduced leaves and roots, inducing haustoria in their stems. Their similar appearance in the field has been recognized, but few comparative studies on their respective plant interactions are available. To compare their interactions, we conducted a metabolite analysis of both the Cassytha–Ipomoea and the Cuscuta–Momordica interaction. We investigated the energy charge of the metabolites by UFLC (ultra-high performance liquid chromatography), and conducted GC-MS (gas chromatography-mass spectrometry) analysis for polar metabolites (e.g., saccharides, polyols) and steroids. The energy charge after parasitization changed considerably in Cassytha but not in Cusucta. Cuscuta changed its steroid pattern during the plant interaction, whereas Cassytha did not. In the polar metabolite analysis, the laminaribiose increase after parasitization was conspicuous in Cuscuta, but not in Cassytha. This metabolite profile difference points to different lifestyles and parasitic strategies. PMID:27941603

Analysis of Metabolites in Stem Parasitic Plant Interactions: Interaction of Cuscuta–Momordica versus Cassytha–Ipomoea

Directory of Open Access Journals (Sweden)

Takeshi Furuhashi

2016-12-01

Full Text Available Cuscuta and Cassytha are two well-known stem parasitic plant genera with reduced leaves and roots, inducing haustoria in their stems. Their similar appearance in the field has been recognized, but few comparative studies on their respective plant interactions are available. To compare their interactions, we conducted a metabolite analysis of both the Cassytha–Ipomoea and the Cuscuta–Momordica interaction. We investigated the energy charge of the metabolites by UFLC (ultra-high performance liquid chromatography, and conducted GC-MS (gas chromatography-mass spectrometry analysis for polar metabolites (e.g., saccharides, polyols and steroids. The energy charge after parasitization changed considerably in Cassytha but not in Cusucta. Cuscuta changed its steroid pattern during the plant interaction, whereas Cassytha did not. In the polar metabolite analysis, the laminaribiose increase after parasitization was conspicuous in Cuscuta, but not in Cassytha. This metabolite profile difference points to different lifestyles and parasitic strategies.

Analysis of Metabolites in Stem Parasitic Plant Interactions: Interaction of Cuscuta-Momordica versus Cassytha-Ipomoea.

Science.gov (United States)

Furuhashi, Takeshi; Nakamura, Takemichi; Iwase, Koji

2016-12-07

Cuscuta and Cassytha are two well-known stem parasitic plant genera with reduced leaves and roots, inducing haustoria in their stems. Their similar appearance in the field has been recognized, but few comparative studies on their respective plant interactions are available. To compare their interactions, we conducted a metabolite analysis of both the Cassytha-Ipomoea and the Cuscuta-Momordica interaction. We investigated the energy charge of the metabolites by UFLC (ultra-high performance liquid chromatography), and conducted GC-MS (gas chromatography-mass spectrometry) analysis for polar metabolites (e.g., saccharides, polyols) and steroids. The energy charge after parasitization changed considerably in Cassytha but not in Cusucta . Cuscuta changed its steroid pattern during the plant interaction, whereas Cassytha did not. In the polar metabolite analysis, the laminaribiose increase after parasitization was conspicuous in Cuscuta , but not in Cassytha . This metabolite profile difference points to different lifestyles and parasitic strategies.

Data description and quality assessment of ionospheric electron density profiles for ARPA modeling project. Technical report

International Nuclear Information System (INIS)

Conkright, R.O.

1977-03-01

This report presents a description of the automated method used to produce electron density (N(h)) profiles from ionograms recorded on 35mm film and an assessment of the resulting data base. A large data base of about 30,000 profiles was required for an ionospheric modeling project. This motivated a search for an automated method of producing profiles. The automated method used is fully described, the resulting data are given a quality grade, and the noon and midnight profiles are presented. Selected portions of this data base are compared with profiles produced by the standard profiling method in use by the Environmental Data Service at Boulder, Colorado

Properties of ion temperature gradient and trapped electron modes in tokamak plasmas with inverted density profiles

Science.gov (United States)

Du, Huarong; Jhang, Hogun; Hahm, T. S.; Dong, J. Q.; Wang, Z. X.

2017-12-01

We perform a numerical study of linear stability of the ion temperature gradient (ITG) mode and the trapped electron mode (TEM) in tokamak plasmas with inverted density profiles. A local gyrokinetic integral equation is applied for this study. From comprehensive parametric scans, we obtain stability diagrams for ITG modes and TEMs in terms of density and temperature gradient scale lengths. The results show that, for the inverted density profile, there exists a normalized threshold temperature gradient above which the ITG mode and the TEM are either separately or simultaneously unstable. The instability threshold of the TEM for the inverted density profile is substantially different from that for normal and flat density profiles. In addition, deviations are found on the ITG threshold from an early analytic theory in sheared slab geometry with the adiabatic electron response [T. S. Hahm and W. M. Tang, Phys. Fluids B 1, 1185 (1989)]. A possible implication of this work on particle transport in pellet fueled tokamak plasmas is discussed.

Crop-ecology and nutritional variability influence growth and secondary metabolites of Stevia rebaudiana Bertoni.

Science.gov (United States)

Pal, Probir Kumar; Kumar, Rajender; Guleria, Vipan; Mahajan, Mitali; Prasad, Ramdeen; Pathania, Vijaylata; Gill, Baljinder Singh; Singh, Devinder; Chand, Gopi; Singh, Bikram; Singh, Rakesh Deosharan; Ahuja, Paramvir Singh

2015-02-27

Plant nutrition and climatic conditions play important roles on the growth and secondary metabolites of stevia (Stevia rebaudiana Bertoni); however, the nutritional dose is strongly governed by the soil properties and climatic conditions of the growing region. In northern India, the interactive effects of crop ecology and plant nutrition on yield and secondary metabolites of stevia are not yet properly understood. Thus, a field experiment comprising three levels of nitrogen, two levels of phosphorus and three levels of potassium was conducted at three locations to ascertain whether the spatial and nutritional variability would dominate the leaf yield and secondary metabolites profile of stevia. Principal component analysis (PCA) indicates that the applications of 90 kg N, 40 kg P2O5 and 40 kg K2O ha-1 are the best nutritional conditions in terms of dry leaf yield for CSIR-IHBT (Council of Scientific and Industrial Research- Institute Himalayan Bioresource Technology) and RHRS (Regional Horticultural Research Station) conditions. The spatial variability also exerted considerable effect on the leaf yield and stevioside content in leaves. Among the three locations, CSIR-IHBT was found most suitable in case of dry leaf yield and secondary metabolites accumulation in leaves. The results suggest that dry leaf yield and accumulation of stevioside are controlled by the environmental factors and agronomic management; however, the accumulation of rebaudioside-A (Reb-A) is not much influenced by these two factors. Thus, leaf yield and secondary metabolite profiles of stevia can be improved through the selection of appropriate growing locations and proper nutrient management.

Reliability of Serum Metabolites over a Two-Year Period : A Targeted Metabolomic Approach in Fasting and Non-Fasting Samples from EPIC

NARCIS (Netherlands)

Carayol, Marion; Licaj, Idlir; Achaintre, David; Sacerdote, Carlotta; Vineis, Paolo; Key, Timothy J; Onland Moret, N Charlotte; Scalbert, Augustin; Rinaldi, Sabina; Ferrari, Pietro

2015-01-01

OBJECTIVE: Although metabolic profiles have been associated with chronic disease risk, lack of temporal stability of metabolite levels could limit their use in epidemiological investigations. The present study aims to evaluate the reliability over a two-year period of 158 metabolites and compare

Metabolomic profiling of faecal extracts from Cryptosporidium parvum infection in experimental mouse models.

Directory of Open Access Journals (Sweden)

Josephine S Y Ng Hublin

Full Text Available Cryptosporidiosis is a gastrointestinal disease in humans and animals caused by infection with the protozoan parasite Cryptosporidium. In healthy individuals, the disease manifests mainly as acute self-limiting diarrhoea, but may be chronic and life threatening for those with compromised immune systems. Control and treatment of the disease is challenged by the lack of sensitive diagnostic tools and broad-spectrum chemotherapy. Metabolomics, or metabolite profiling, is an emerging field of study, which enables characterisation of the end products of regulatory processes in a biological system. Analysis of changes in metabolite patterns reflects changes in biochemical regulation, production and control, and may contribute to understanding the effects of Cryptosporidium infection in the host environment. In the present study, metabolomic analysis of faecal samples from experimentally infected mice was carried out to assess metabolite profiles pertaining to the infection. Gas-chromatography mass spectrometry (GC-MS carried out on faecal samples from a group of C. parvum infected mice and a group of uninfected control mice detected a mean total of 220 compounds. Multivariate analyses showed distinct differences between the profiles of C. parvum infected mice and uninfected control mice,identifying a total of 40 compounds, or metabolites that contributed most to the variance between the two groups. These metabolites consisted of amino acids (n = 17, carbohydrates (n = 8, lipids (n = 7, organic acids (n = 3 and other various metabolites (n = 5, which showed significant differences in levels of metabolite abundance between the infected and uninfected mice groups (p < 0.05. The metabolites detected in this study as well as the differences in abundance between the C. parvum infected and the uninfected control mice, highlights the effects of the infection on intestinal permeability and the fate of the metabolites as a result of nutrient scavenging by the

Changes in hippocampal metabolites after effective treatment for fibromyalgia: a case study.

Science.gov (United States)

Wood, Patrick B; Ledbetter, Christina R; Patterson, James C

2009-01-01

Fibromyalgia has been associated with disrupted hippocampal brain metabolite ratios by studies using single voxel magnetic resonance spectroscopy (1H-MRS). Exposure to stress is considered a risk factor for the development and exacerbation of fibromyalgia symptoms. Basic science has demonstrated the hippocampus to be exquisitely sensitive to the effects of stressful experience, which results in changes including alterations in metabolite content and frank atrophy. This report details the case of a 47-year-old woman with fibromyalgia who was originally found to have a profound depression of the ratio of N-acetylaspartate to creatine in her right hippocampus during participation in a study to assess brain metabolite disturbances in fibromyalgia utilizing single voxel proton magnetic resonance spectroscopy. An individualized treatment strategy was developed based both on physiological abnormalities associated with the disorder and symptoms that characterized the patient's unique clinical profile. Clinical and spectroscopic evaluation following nine months of treatment demonstrated both an improvement in her clinical profile and normalization of the NAA/Cr ratio within her right hippocampus. Therapeutic strategies aimed at demonstrable lesions associated with fibromyalgia appear to represent rational targets for pharmacological intervention. The rationale for development of novel pharmacotherapies for this unusual disorder is discussed.

Topside ionospheric vertical electron density profile reconstruction using GPS and ionosonde data: possibilities for South Africa

Directory of Open Access Journals (Sweden)

P. Sibanda

2011-02-01

Full Text Available Successful empirical modeling of the topside ionosphere relies on the availability of good quality measured data. The Alouette, ISIS and Intercosmos-19 satellite missions provided large amounts of topside sounder data, but with limited coverage of relevant geophysical conditions (e.g., geographic location, diurnal, seasonal and solar activity by each individual mission. Recently, methods for inferring the electron density distribution in the topside ionosphere from Global Positioning System (GPS-based total electron content (TEC measurements have been developed. This study is focused on the modeling efforts in South Africa and presents the implementation of a technique for reconstructing the topside ionospheric electron density (Ne using a combination of GPS-TEC and ionosonde measurements and empirically obtained Upper Transition Height (UTH. The technique produces reasonable profiles as determined by the global models already in operation. With the added advantage that the constructed profiles are tied to reliable measured GPS-TEC and the empirically determined upper transition height, the technique offers a higher level of confidence in the resulting Ne profiles.

A Rough Guide to Metabolite Identification Using High Resolution Liquid Chromatography Mass Spectrometry in Metabolomic Profiling in Metazoans

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David G Watson

2013-01-01

Full Text Available Compound identification in mass spectrometry based metabolomics can be a problem but sometimes the problem seems to be presented in an over complicated way. The current review focuses on metazoans where the range of metabolites is more restricted than for example in plants. The focus is on liquid chromatography with high resolution mass spectrometry where it is proposed that most of the problems in compound identification relate to structural isomers rather than to isobaric compounds. Thus many of the problems faced relate to separation of isomers, which is usually required even if fragmentation is used to support structural identification. Many papers report the use of MS/MS or MS2 as an adjunct to the identification of known metabolites but there a few examples in metabolomics studies of metazoans of complete structure elucidation of novel metabolites or metabolites where no authentic standards are available for comparison.

Chronic ozone exposure alters the secondary metabolite profile, antioxidant potential, anti-inflammatory property, and quality of red pepper fruit from Capsicum baccatum.

Science.gov (United States)

Bortolin, Rafael Calixto; Caregnato, Fernanda Freitas; Divan Junior, Armando Molina; Zanotto-Filho, Alfeu; Moresco, Karla Suzana; Rios, Alessandro de Oliveira; Salvi, Aguisson de Oliveira; Ortmann, Caroline Flach; de Carvalho, Pâmela; Reginatto, Flávio Henrique; Gelain, Daniel Pens; Moreira, José Cláudio Fonseca

2016-07-01

Tropospheric ozone (O3) background concentrations have increased since pre-industrial times, reaching phytotoxic concentrations in many regions globally. However, the effect of high O3 concentrations on quality of fruit and vegetables remains unknown. Here, we evaluated whether O3 pollution alters the quality of Capsicum baccatum peppers by changing the secondary compound profiles and biological activity of the fruit. C. baccatum pepper plants were exposed to ozone for 62 days in an open-top chamber at a mean O3 concentration of 171.6µg/m(3). Capsaicin levels decreased by 50% in the pericarp, but remained unchanged in the seeds. In contrast, the total carotenoid content increased by 52.8% in the pericarp. The content of total phenolic compounds increased by 17% in the pericarp. The total antioxidant potential decreased by 87% in seeds of O3-treated plants. The seeds contributed more than the pericarp to the total radical-trapping antioxidant potential and total antioxidant reactivity. O3 treatment impaired the ferric-reducing antioxidant power of the seeds and reduced NO(•)-scavenging activity in the pericarp. However, O3 treatment increased ferrous ion-chelating activity and hydroxyl radical-scavenging activity in the pericarp. Our results confirm that O3 alters the secondary metabolite profile of C. baccatum pepper fruits and, consequently, their biological activity profile. Copyright © 2016 Elsevier Inc. All rights reserved.

Reconstruction of the electron momentum distribution from a set of directional Compton profiles

International Nuclear Information System (INIS)

Hansen, N.K.

1980-12-01

A method is described in which the 3-dimensional one-electron momentum density distribution is obtained from a series of directional Compton profiles measured on single crystals; a directional Compton profile being the projection of the momentum density onto a line through the origin. The procedure consists of 1-dimensional Fourier transformations of the individual profiles. The Fourier transformed Compton profiles are fitted by a finite expansion in lattice harmonic functions, and the momentum density is finally obtained by a 3-dimensional Fourier transform. The effect of statistical errors are derived both for the momentum density and its Fourier transform. The problem of how to carry out the measurements in an optimal way has been approached and suggestions made. A computer program for calculation of momentum density and error distributions have been listed in an appendix. (orig.)

Monitoring MDMA metabolites in urban wastewater as novel biomarkers of consumption.

Science.gov (United States)

González-Mariño, Iria; Zuccato, Ettore; Santos, Miquel M; Castiglioni, Sara

2017-05-15

Consumption of 3,4-methylendioxymethamphetamine (MDMA) has been always estimated by measuring the parent substance through chemical analysis of wastewater. However, this may result in an overestimation of the use if the substance is directly disposed in sinks or toilets. Using specific urinary metabolites may overcome this limitation. This study investigated for the first time the suitability of a panel of MDMA metabolites as biomarkers of consumption, considering the specific criteria recently proposed, i.e. being detectable and stable in wastewater, being excreted in a known percentage in urine, and having human excretion as the sole source. A new analytical method was developed and validated for the extraction and analysis of MDMA and three of its main metabolites in wastewater. 24-h composite raw wastewater samples from three European cities were analysed and MDMA use was back-calculated. Results from single MDMA loads, 4-hydroxy-3-methoxymethamphetamine (HMMA) loads and from the sum of MDMA, HMMA and 4-hydroxy-3-methoxyamphetamine (HMA) loads were in line with the well-known recreational use of this drug: consumption was higher during the weekend in all cities. HMMA and HMA turned out to be suitable biomarkers of consumption; however, concentrations measured in wastewater did not resemble the expected pharmacokinetic profiles, quite likely due to the very limited information available on excretion profiles. Different options were tested to back-calculate MDMA use, including the sum of MDMA and its metabolites, to balance the biases associated with each single substance. Nevertheless, additional pharmacokinetic studies are urgently needed in order to get more accurate excretion rates and, therefore, improve the estimates of MDMA use. Copyright © 2017 Elsevier Ltd. All rights reserved.

Structural characterization and discrimination of Chinese medicinal materials with multiple botanical origins based on metabolite profiling and chemometrics analysis: Clematidis Radix et Rhizoma as a case study.

Science.gov (United States)

Guo, Lin-Xiu; Li, Rui; Liu, Ke; Yang, Jie; Li, Hui-Jun; Li, Song-Lin; Liu, Jian-Qun; Liu, Li-Fang; Xin, Gui-Zhong

2015-12-18

Traditional Chinese medicines (TCMs)-based products are becoming more and more popular over the world. To ensure the safety and efficacy, authentication of Chinese medicinal materials has been an important issue, especially for that with multiple botanical origins (one-to-multiple). Taking Clematidis Radix et Rhizoma (CRR) as a case study, we herein developed an integrated platform based on metabolite profiling and chemometrics analysis to characterize, classify, and predict the "one-to-multiple" herbs. Firstly, the predominant constituents, triterpenoid saponins, in three Clematis CRR were rapid characterized by a novel UPLC-QTOF/MS-based strategy, and a total of 49 triterpenoid saponins were identified. Secondly, metabolite profiling was performed by UPLC-QTOF/MS, and 4623 variables were extracted and aligned as dataset. Thirdly, by using pattern recognition analysis, a clear separation of the three Clematis CRR was achieved as well as a total number of 28 variables were screened as the valuable variables for discrimination. By matching with identified saponins, these 28 variables were corresponding to 10 saponins which were identified as marker compounds. Fourthly, based on the relative intensity of the marker compounds-related variables, genetic algorithm optimized support vector machines (GA-SVM) was employed to predict the species of CRR samples. The obtained model showed excellent prediction performance with a prediction accuracy of 100%. Finally, a heatmap visualization was employed for clarifying the distribution of identified saponins, which could be useful for phytochemotaxonomy study of Clematis herbs. These results indicated that our proposed platform was a powerful tool for chemical profiling and discrimination of herbs with multiple botanical origins, providing promising perspectives in tracking the formulation processes of TCMs products. Copyright © 2015 Elsevier B.V. All rights reserved.

Experiments on electron temperature profile resilience in FTU tokamak with continuous and modulated ECRH

International Nuclear Information System (INIS)

Cirant, S.

2002-01-01

Experiments performed on FTU tokamak, aiming at validation of physics-based transport models of the electron temperature profile resilience, are presented. ECRH is used to probe transport features, both in steady-state and in response to perturbations, while ECCD and LHCD are used for current density profile shaping. Observed confinement behaviour shows agreement with a critical temperature gradient length modelling. Central, low gradient plasma is characterized by low stiffness and low electron thermal diffusivity. Strong stiffness and high conduction are found in the confinement region. Resilience is experimentally characterized by an index of the resistance of the profile to adapt its shape to localized ECRH, while the diffusivity and its low-high transition are measured both by power balance and heat pulse propagation analysis. A particular attention is given to the investigation of the transition layer between low-high diffusivity and low-high stiffness regions. A dependence of LTc on magnetic shear, similar to what found in Tore Supra, and consistent with ETG based anomalous transport, is found. (author)

Measurement of an electron-beam size with a beam profile monitor using Fresnel zone plates

International Nuclear Information System (INIS)

Iida, K.; Nakamura, N.; Sakai, H.; Shinoe, K.; Takaki, H.; Fujisawa, M.; Hayano, H.; Nomura, M.; Kamiya, Y.; Koseki, T.; Amemiya, Y.; Aoki, N.; Nakayama, K.

2003-01-01

We present a non-destructive and real-time beam profile monitor using Fresnel zone plates (FZPs) and the measurement of an electron-beam size with this monitor in the KEK-Accelerator Test Facility (ATF) damping ring. The monitor system has the structure of a long-distance X-ray microscope, where two FZPs constitute an X-ray imaging optics. The synchrotron radiation from the electron beam at the bending magnet is monochromatized by a crystal monochromator and the transverse electron beam image is twenty times magnified by the two FZPs and detected on an X-ray CCD camera. The expected spatial resolution for the selected photon energy of 3.235 keV is sufficiently high to measure the horizontal and vertical beam sizes of the ATF damping ring. With the beam profile monitor, we succeeded in obtaining a clear electron-beam image and measuring the extremely small beam size less than 10 μm. The measured magnification of the X-ray imaging optics in the monitor system was in good agreement with the design value

Urinary metabolites of phosphate flame retardants in workers occupied with e-waste recycling and incineration.

Science.gov (United States)

Yan, Xiao; Zheng, Xiaobo; Wang, Meihuan; Zheng, Jing; Xu, Rongfa; Zhuang, Xi; Lin, Ying; Ren, Mingzhong

2018-06-01

Urinary metabolites of phosphate flame retardants (PFRs) were determined in workers from an electronic waste (e-waste) recycling site and an incineration plant, in order to assess the PFR exposure risks of workers occupied with e-waste recycling and incineration. Bis(2-chloroethyl) phosphate (BCEP), bis(1,3-dichloro-2-propyl) phosphate (BDCIPP), and diphenyl phosphate (DPHP) were the most frequently detected chemicals (82-93%). The median concentrations of BCEP, BDCIPP, and DPHP were 1.77, 0.23, and 0.70 ng/mL, and 1.44, 0.22, and 0.11 ng/mL in samples from the e-waste site and the incineration plant, respectively. Dibutyl phosphate (DBP) was detected in all samples from the incineration plant, with a median level of 0.30 ng/mL. The concentrations of BDCIPP (r = -0.31, p waste site. Negative and significant correlations were also observed between the concentrations of BCEP (r = -0.42, p incineration plant. No gender differences were observed in levels of PFR metabolites in urine samples (p > 0.05). Concentrations of BDCIPP in female were significantly correlated with occupational exposure time (r = -0.507, p  0.05). Overall, the workers with occupational exposure to PFRs had different profiles of urinary PFR metabolites. The age, occupational exposure time, and gender seemed not to be main factors mediating the exposure to PFRs for workers occupied with e-waste recycling and incineration. Copyright © 2018 Elsevier Ltd. All rights reserved.

Dopant profiling based on scanning electron and helium ion microscopy

Energy Technology Data Exchange (ETDEWEB)

Chee, Augustus K.W., E-mail: kwac2@cam.ac.uk [Centre for Advanced Photonics and Electronics, Electrical Engineering Division, Department of Engineering, University of Cambridge, 9 JJ Thomson Avenue, Cambridge CB3 0FA (United Kingdom); Boden, Stuart A. [University of Southampton, Electronics and Computer Science, Highfield, Southampton SO17 1BJ (United Kingdom)

2016-02-15

In this paper, we evaluate and compare doping contrast generated inside the scanning electron microscope (SEM) and scanning helium ion microscope (SHIM). Specialised energy-filtering techniques are often required to produce strong doping contrast to map donor distributions using the secondary electron (SE) signal in the SEM. However, strong doping contrast can be obtained from n-type regions in the SHIM, even without energy-filtering. This SHIM technique is more sensitive than the SEM to donor density changes above its sensitivity threshold, i.e. of the order of 10{sup 16} or 10{sup 17} donors cm{sup −3} respectively on specimens with or without a p–n junction; its sensitivity limit is well above 2×10{sup 17} acceptors cm{sup −3} on specimens with or without a p–n junction. Good correlation is found between the widths and slopes of experimentally measured doping contrast profiles of thin p-layers and the calculated widths and slopes of the potential energy distributions across these layers, at a depth of 1 to 3 nm and 5 to 10 nm below the surface in the SHIM and the SEM respectively. This is consistent with the mean escape depth of SEs in silicon being about 1.8 nm and 7 nm in the SHIM and SEM respectively, and we conclude that short escape depth, low energy SE signals are most suitable for donor profiling. - Highlights: • Strong doping contrast from n-type regions in the SHIM without energy-filtering. • Sensitivity limits are established of the SHIM and SEM techniques. • We discuss the impact of SHIM imaging conditions on quantitative dopant profiling. • Doping contrast stems from different surface layer thicknesses in the SHIM and SEM.

Metabolite Profiling of the Microalgal Diatom Chaetoceros Calcitrans and Correlation with Antioxidant and Nitric Oxide Inhibitory Activities via 1H NMR-Based Metabolomics

Directory of Open Access Journals (Sweden)

Awanis Azizan

2018-05-01

Full Text Available Microalgae are promising candidate resources from marine ecology for health-improving effects. Metabolite profiling of the microalgal diatom, Chaetoceros calcitrans was conducted by using robust metabolomics tools, namely 1H nuclear magnetic resonance (NMR spectroscopy coupled with multivariate data analysis (MVDA. The unsupervised data analysis, using principal component analysis (PCA, resolved the five types of extracts made by solvents ranging from polar to non-polar into five different clusters. Collectively, with various extraction solvents, 11 amino acids, cholesterol, 6 fatty acids, 2 sugars, 1 osmolyte, 6 carotenoids and 2 chlorophyll pigments were identified. The fatty acids and both carotenoid pigments as well as chlorophyll, were observed in the extracts made from medium polar (acetone, chloroform and non-polar (hexane solvents. It is suggested that the compounds were the characteristic markers that influenced the separation between the clusters. Based on partial least square (PLS analysis, fucoxanthin, astaxanthin, violaxanthin, zeaxanthin, canthaxanthin, and lutein displayed strong correlation to 2,2-diphenyl-1-picrylhydrazyl (DPPH free radical scavenging and nitric oxide (NO inhibitory activity. This metabolomics study showed that solvent extractions are one of the main bottlenecks for the maximum recovery of bioactive microalgal compounds and could be a better source of natural antioxidants due to a high value of metabolites.

Analysis of effects of laser profiles on fast electron generation by two-dimensional Particle-In-Cell simulations

International Nuclear Information System (INIS)

Hata, M.

2010-01-01

Complete text of publication follows. A cone-guided target is used in the Fast Ignition Realization Experiment project phase-I (FIREX-I) and optimization of its design is performed. However a laser profile is not optimized much, because the laser profile that is the best for core heating is not known well. To find that, it is useful to investigate characteristics of generated fast electrons in each condition of different laser profiles. In this research, effects of laser profiles on fast electron generation are investigated on somewhat simple conditions by two-dimensional Particle-In-Cell simulations. In these simulations, a target is made up of Au pre-plasma and Au plasma. The Au pre-plasma has the exponential profile in the x direction with the scale length L = 4.0 μm and the density from 0.10 n cr to 20 n cr . The Au plasma has the flat profile in the x direction with 10 μm width and 20 n cr . Plasma profiles are uniform in the y direction. The ionization degree and the mass number of plasmas are 40 and 197, where the ionization degree is determined by PINOCO simulations. PINOCO is a two-dimensional radiation hydrodynamics simulation code, which simulates formation of the high-density plasma during the compression phase in the fast ignition. A laser is assumed to propagate as plane wave from the negative x direction to the positive x direction. Laser profiles are supposed to be uniform in the y direction. Three different laser profiles, namely flat one with t flat = 100 fs, Gaussian one with t rise/fall = 47.0 fs and flat + Gaussian one with t rise/fall = 23.5 fs and t flat = 50 fs are used. The energy and the peak intensity are constant with E = 10 7 J/cm 2 and I L = 10 20 W/cm 2 in all cases of different laser profiles. We compare results in each condition of three different laser profiles and investigate effects of laser profiles on fast electron generation. Time-integrated energy spectra are similar in all cases of three different laser profiles. In the

2-D Low Energy Electron Beam Profile Measurement Based on Computer Tomography Algorithm with Multi-Wire Scanner

CERN Document Server

Yu, Nengjie; Li Qing Feng; Tang, Chuan-Xiang; Zheng, Shuxin

2005-01-01

A new method for low energy electron beam profile measurement is advanced, which presents a full 2-D beam profile distribution other than the traditional 2-D beam profile distribution given by 1-D vertical and horizontal beam profiles. The method is based on the CT (Computer Tomography) algorithm. Multi-sets of data about the 1-D beam profile projections are attained by rotating the multi-wire scanner. Then a 2-D beam profile is reconstructed from these projections with CT algorithm. The principle of this method is presented. The simulation and the experiment results are compared and analyzed in detail.

Metabolite Profiling of Italian Tomato Landraces with Different Fruit Types

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Svetlana eBaldina

2016-05-01

Full Text Available Increased interest towards traditional tomato varieties is fueled by the need to rescue desirable organoleptic traits and to improve the quality of fresh and processed tomatoes in the market. In addition, the phenotypic and genetic variation preserved in tomato landraces represents a means to understand the genetic basis of traits related to health and organoleptic aspects and improve them in modern varieties. To establish a framework for this approach, we studied the content of several metabolites in a panel of Italian tomato landraces categorized into three broad fruit type classes (flattened/ribbed, pear/oxheart, round/elongate. Three modern hybrids, corresponding to the three fruit shape typologies, were included as reference. Red ripe fruits were morphologically characterized and biochemically analyzed for their content in glycoalkaloids, phenols, amino acids and Amadori products. The round/elongate types showed a higher content in glycoalkaloids, whereas flattened types had higher levels of phenolic compounds. Flattened tomatoes were also rich in total amino acids and in particular in glutamic acid. Multivariate analysis of amino acid content clearly separated the three classes of fruit types. Making allowance of the very low number of genotypes, phenotype-marker relationships were analyzed after retrieving single nucleotide polymorphisms (SNPs among the landraces available in the literature. Sixty-six markers were significantly associated with the studied traits. The positions of several of these SNPs showed correspondence with already described genomic regions and QTLs supporting the reliability of the association. Overall the data indicated that significant changes in quality-related metabolites occur depending on the genetic background in traditional tomato germplasm, frequently according to specific fruit shape categories. Such a variability is suitable to harness association mapping for metabolic quality traits using this germplasm

Comparison of ONETRAN calculations of electron beam dose profiles with Monte Carlo and experiment

International Nuclear Information System (INIS)

Garth, J.C.; Woolf, S.

1987-01-01

Electron beam dose profiles have been calculated using a multigroup, discrete ordinates solution of the Spencer-Lewis electron transport equation. This was accomplished by introducing electron transport cross-sections into the ONETRAN code in a simple manner. The authors' purpose is to ''benchmark'' this electron transport model and to demonstrate its accuracy and capabilities over the energy range from 30 keV to 20 MeV. Many of their results are compared with the extensive measurements and TIGER Monte Carlo data. In general the ONETRAN results are smoother, agree with TIGER within the statistical error of the Monte Carlo histograms and require about one tenth the running time of Monte Carlo

Detection of tamoxifen metabolites by GC-MSD.

Science.gov (United States)

Báez, H; Camargo, C; Osorio, H; Umpiérrez, F

2004-01-01

Tamoxifen is an antiestrogen used in the adjuvant endocrine therapy of early breast cancer and malignant breast disorders. It is also used in women with anovulatory infertility caused by its stimulating effect on the secretion of the pituitary gonadotrophic hormones. In males it could increase the endogenous production of androgens. Because of these properties tamoxifen may be misused in some sports to treat the androgens suppression caused by the extensive abuse of anabolic androgenic steroids. A method for identification and confirmation of tamoxifen metabolites is described. Hydroxymetoxytamoxifen is detected in urine by gas chromatography and mass spectrometry in a selective ion monitoring method followed by the routine postrun in the screening of anabolic steroids. Once the hydroxymetoxytamoxifen is detected, confirmation of reported metabolites could be performed with a 5973 mass selective detector in the scan mode after solid-phase extraction by cationic exchange. This study also reports an excretion profile for a single dose of tamoxifen equivalent to 40 mg administrated orally to two males volunteers.

Metabolite fingerprinting, pathway analyses, and bioactivity correlations for plant species belonging to the Cornaceae, Fabaceae, and Rosaceae families.

Science.gov (United States)

Son, Su Young; Kim, Na Kyung; Lee, Sunmin; Singh, Digar; Kim, Ga Ryun; Lee, Jong Seok; Yang, Hee-Sun; Yeo, Joohong; Lee, Sarah; Lee, Choong Hwan

2016-09-01

A multi-parallel approach gauging the mass spectrometry-based metabolite fingerprinting coupled with bioactivity and pathway evaluations could serve as an efficacious tool for inferring plant taxonomic orders. Thirty-four species from three plant families, namely Cornaceae (7), Fabaceae (9), and Rosaceae (18) were subjected to metabolite profiling using gas chromatography-time-of-flight-mass spectrometry (GC-TOF-MS) and ultrahigh performance liquid chromatography-linear trap quadrupole-ion trap-mass spectrometry (UHPLC-LTQ-IT-MS/MS), followed by multivariate analyses to determine the metabolites characteristic of these families. The partial least squares discriminant analysis (PLS-DA) revealed the distinct clustering pattern of metabolites for each family. The pathway analysis further highlighted the relatively higher proportions of flavonols and ellagitannins in the Cornaceae family than in the other two families. Higher levels of phenolic acids and flavan-3-ols were observed among species from the Rosaceae family, while amino acids, flavones, and isoflavones were more abundant among the Fabaceae family members. The antioxidant activities of plant extracts were measured using ABTS, DPPH, and FRAP assays, and indicated that extracts from the Rosaceae family had the highest activity, followed by those from Cornaceae and Fabaceae. The correlation map analysis positively links the proportional concentration of metabolites with their relative antioxidant activities, particularly in Cornaceae and Rosaceae. This work highlights the pre-eminence of the multi-parallel approach involving metabolite profiling and bioactivity evaluations coupled with metabolic pathways as an efficient methodology for the evaluation of plant phylogenies.

Mars Global Surveyor Radio Science Electron Density Profiles: Interannual Variability and Implications for the Neutral Atmosphere

Science.gov (United States)

Bougher, S. W.; Engel, S.; Hinson, D. P.; Murphy, J. R.

2003-01-01

The Mars Global Surveyor (MGS) Radio Science (RS) experiment employs an ultrastable oscillator aboard the spacecraft. The signal from the oscillator to Earth is refracted by the Martian ionosphere, allowing retrieval of electron density profiles versus radius and geopotential. The present analysis is carried out on five sets of occultation measurements: (1) four obtained near northern summer solstice (Ls = 74-116, near aphelion) at high northern latitudes (64.7-77.6N), and (2) one set of profiles approaching equinox conditions (Ls = 135- 146) at high southern latitudes (64.7-69.1S). Electron density profiles (95 to 200 km) are examined over a narrow range of solar zenith angles (76.5-86.9 degrees) for local true solar times of (1) 3-4 hours and (2) 12.1 hours. Variations spanning 1-Martian year are specifically examined in the Northern hemisphere.

Untangling the contributions of image charge and laser profile for optimal photoemission of high-brightness electron beams

International Nuclear Information System (INIS)

Portman, J.; Zhang, H.; Makino, K.; Ruan, C. Y.; Berz, M.; Duxbury, P. M.

2014-01-01

Using our model for the simulation of photoemission of high brightness electron beams, we investigate the virtual cathode physics and the limits to spatio-temporal and spectroscopic resolution originating from the image charge on the surface and from the profile of the exciting laser pulse. By contrasting the effect of varying surface properties (leading to expanding or pinned image charge), laser profiles (Gaussian, uniform, and elliptical), and aspect ratios (pancake- and cigar-like) under different extraction field strengths and numbers of generated electrons, we quantify the effect of these experimental parameters on macroscopic pulse properties such as emittance, brightness (4D and 6D), coherence length, and energy spread. Based on our results, we outline optimal conditions of pulse generation for ultrafast electron microscope systems that take into account constraints on the number of generated electrons and on the required time resolution.

Electron density profile determination by means of laser blow-off injected neutral beam

International Nuclear Information System (INIS)

Kocsis, G.; Bakos, J.S.; Ignacz, P.N.; Kardon, B.; Koltai, L.; Veres, G.

1992-01-01

This paper is devoted to the experimental and theoretical studies of the determination of the electron density profiles by means of laser blow-off neutrals. For the determination of the density profile the time and spatial distributions of the spectral line radiation intensity of the injected neutrals are used. The method is compared to other previously proposed methods and the advantages and disadvantages of the different methods are discussed. The result of the comparison is that our method gives the most reliable result with the highest temporal resolution for the density profile of the edge plasma. The only disadvantage is the need of careful calibration of the sensitivity of the spatial channels. The advantage is the ability of the method as a standard diagnostic. (orig.)

An Optimized Method of Metabolite Extraction from Formalin-Fixed Paraffin-Embedded Tissue for GC/MS Analysis.

Science.gov (United States)

Wojakowska, Anna; Marczak, Łukasz; Jelonek, Karol; Polanski, Krzysztof; Widlak, Piotr; Pietrowska, Monika

2015-01-01

Formalin-fixed paraffin-embedded (FFPE) tissue specimens constitute a highly valuable source of clinical material for retrospective molecular studies. However, metabolomic assessment of such archival material remains still in its infancy. Hence, there is an urgent need for efficient methods enabling extraction and profiling of metabolites present in FFPE tissue specimens. Here we demonstrate the methodology for isolation of primary metabolites from archival tissues; either fresh-frozen, formalin-fixed or formalin-fixed and paraffin-embedded specimens of mouse kidney were analysed and compared in this work. We used gas chromatography followed by mass spectrometry (GC/MS approach) to identify about 80 metabolites (including amino acids, saccharides, carboxylic acids, fatty acids) present in such archive material. Importantly, about 75% of identified compounds were detected in all three types of specimens. Moreover, we observed that fixation with formalin itself (and their duration) did not affect markedly the presence of particular metabolites in tissue-extracted material, yet fixation for 24h could be recommended as a practical standard. Paraffin embedding influenced efficiency of extraction, which resulted in reduced quantities of several compounds. Nevertheless, we proved applicability of FFPE specimens for non-targeted GS/MS-based profiling of tissue metabolome, which is of great importance for feasibility of metabolomics studies using retrospective clinical material.

Metabolite profiling of the fermentation process of "yamahai-ginjo-shikomi" Japanese sake

OpenAIRE

Tatsukami, Yohei; Morisaka, Hironobu; Aburaya, Shunsuke; Aoki, Wataru; Kohsaka, Chihiro; Tani, Masafumi; Hirooka, Kiyoo; Yamamoto, Yoshihiro; Kitaoka, Atsushi; Fujiwara, Hisashi; Wakai, Yoshinori; Ueda, Mitsuyoshi

2018-01-01

Sake is a traditional Japanese alcoholic beverage prepared by multiple parallel fermentation of rice. The fermentation process of “yamahai-ginjo-shikomi” sake is mainly performed by three microbes, Aspergillus oryzae, Saccharomyces cerevisiae, and Lactobacilli; the levels of various metabolites fluctuate during the fermentation of sake. For evaluation of the fermentation process, we monitored the concentration of moderate-sized molecules (m/z: 200–1000) dynamically changed during the fermenta...

Metabolite Profiling of Barley Grains Subjected to Water Stress: To Explain the Genotypic Difference in Drought-Induced Impacts on Malting Quality

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Xiaojian Wu

2017-09-01

Full Text Available Grain weight and protein content will be reduced and increased, respectively, when barley is subjected to water stress after anthesis, consequently deteriorating the malt quality. However, such adverse impact of water stress differs greatly among barley genotypes. In this study, two Tibetan wild barley accessions and two cultivated varieties differing in water stress tolerance were used to investigate the genotypic difference in metabolic profiles during grain-filling stage under drought condition. Totally, 71 differently accumulated metabolites were identified, including organic acids, amino acids/amines, and sugars/sugar alcohols. Their relative contents were significantly affected by water stress for all genotypes and differed distinctly between the wild and cultivated barleys. The principal component analysis of metabolites indicated that the Tibetan wild barley XZ147 possessed a unique response to water stress. When subjected to water stress, the wild barley XZ147 showed the most increase of β-amylase activity among the four genotypes, as a result of its higher lysine content, less indole-3-acetic acid (IAA biosynthesis, more stable H2O2 homeostasis, and more up-regulation of BMY1 gene. On the other hand, XZ147 had the most reduction of β-glucan content under water stress than the other genotypes, which could be explained by the faster grain filling process and the less expression of β-glucan synthase gene GSL7. All these results indicated a great potential for XZ147 in barley breeding for improving water stress tolerance.

Kynurenine pathway metabolites and enzymes involved in redox reactions.

Science.gov (United States)

González Esquivel, D; Ramírez-Ortega, D; Pineda, B; Castro, N; Ríos, C; Pérez de la Cruz, V

2017-01-01

Oxido-reduction reactions are a fundamental part of the life due to support many vital biological processes as cellular respiration and glucose oxidation. In the redox reactions, one substance transfers one or more electrons to another substance. An important electron carrier is the coenzyme NAD + , which is involved in many metabolic pathways. De novo biosynthesis of NAD + is through the kynurenine pathway, the major route of tryptophan catabolism, which is sensitive to redox environment and produces metabolites with redox capacity, able to alter biological functions that are controlled by redox-responsive signaling pathways. Kynurenine pathway metabolites have been implicated in the physiology process and in the physiopathology of many diseases; processes that also share others factors as dysregulation of calcium homeostasis, mitochondrial dysfunction, oxidative stress, inflammation and cell death, which impact the redox environment. This review examines in detail the available evidence in which kynurenine pathway metabolites participate in redox reactions and their effect on cellular redox homeostasis, since the knowledge of the main factors and mechanisms that lead to cell death in many neurodegenative disorders and other pathologies, such as mitochondrial dysfunction, oxidative stress and kynurenines imbalance, will allow to develop therapies using them as targets. This article is part of the Special Issue entitled 'The Kynurenine Pathway in Health and Disease'. Copyright © 2016 Elsevier Ltd. All rights reserved.

A comparative tissue-specific metabolite analysis and determination of protodioscin content in Asparagus species used in traditional Chinese medicine and Ayurveda by use of laser microdissection, UHPLC-QTOF/MS and LC-MS/MS.

Science.gov (United States)

Jaiswal, Yogini; Liang, Zhitao; Ho, Alan; Chen, Hubiao; Zhao, Zhongzhen

2014-01-01

Asparagus is esteemed in Traditional Chinese Medicine and Ayurveda, and it is commercially one of the most important drugs in the global herbal market. Comparative metabolite profiling of different species would help in determining the similarities and ascertain their validity for being used as substitutes for each other. Laser microdissection (LMD) facilitates identification of metabolites in specific tissues, and thus it can aid in exploration of metabolic pathways in target tissues. To compare tissue-specific metabolites and protodioscin content of Asparagus cochinchinensis (Lour.) Merr. and Asparagus racemosus Willd. used in China and India. Metabolite analysis of laser-dissected tissues was carried out using UHPLC-QTOF/MS and LC-MS/MS. The protodioscin contents were determined and the method was validated as per the International Conference on Harmonisation of Technical Requirements for Registration of Pharmaceuticals for Human Use guidelines. Metabolite analysis reveals that the velamen tissue, among other tissues such as cortex, vascular bundles and pith, contained maximum components, specifically those belonging to the steroidal saponin class. Although the metabolite profiles were similar, the content of protodioscin was found to be higher in Chinese than Indian species. The study provided a suitable methodology for metabolite profiling and protodioscin content determination of Asparagus by use of LMD, UHPLC-QTOF/MS and LC-MS/MS. The similarities in metabolite profiles indicate that Asparagus species from India and China can serve as substitute for each other in various therapeutic and pharmaceutical applications. Copyright © 2014 John Wiley & Sons, Ltd.

Application of metabolite profiling and antioxidant activity in ...

African Journals Online (AJOL)

This paper investigates the effect of processing and extraction method on chemical profiles and antioxidant activity of Malaysian stingless bee propolis. High Performance Thin Layer Chromatography (HPTLC) analysis in combination with chemometric shows that some of the compounds were degraded or not detected in ...

Interactions between amphibians’ symbiotic bacteria cause the production of emergent anti-fungal metabolites

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Andrew Howard Loudon

2014-08-01

Full Text Available Amphibians possess beneficial skin bacteria that protect against the disease chytridiomycosis by producing secondary metabolites that inhibit the pathogen Batrachochytrium dendrobatidis (Bd. Metabolite production may be a mechanism of competition between bacterial species that results in host protection as a by-product. We expect that some co-cultures of bacterial species or strains will result in greater Bd inhibition than mono-cultures. To test this, we cultured four bacterial isolates (Bacillus sp., Janthinobacterium sp., Pseudomonas sp. and Chitinophaga arvensicola from red-backed salamanders (Plethodon cinereus and cultured isolates both alone and together to collect their cell-free supernatants (CFS. We challenged Bd with CFSs from four bacterial species in varying combinations. This resulted in three experimental treatments: 1 CFSs of single isolates; 2 combined CFSs of two isolates; and 3 CFSs from co-cultures. Pair-wise combinations of four bacterial isolates CFSs were assayed against Bd and revealed additive Bd inhibition in 42.2% of trials, synergistic inhibition in 42.2% and no effect in 16.6% of trials. When bacteria isolates were grown in co-cultures, complete Bd inhibition was generally observed, and synergistic inhibition occurred in four out of six trials. A metabolite profile of the most potent co-culture, Bacillus sp. and Chitinophaga arvensicola, was determined with LC-MS and compared with the profiles of each isolate in mono-culture. Emergent metabolites appearing in the co-culture were inhibitory to Bd, and the most potent inhibitor was identified as tryptophol. Thus mono-cultures of bacteria cultured from red-backed salamanders interacted synergistically and additively to inhibit Bd, and such bacteria produced emergent metabolites when cultured together, with even greater pathogen inhibition. Knowledge of how bacterial species interact to inhibit Bd can be used to select probiotics to provide amphibians with protection

Metabolic profiling of meat: assessment of pork hygiene and contamination with Salmonella typhimurium.

Science.gov (United States)

Xu, Yun; Cheung, William; Winder, Catherine L; Dunn, Warwick B; Goodacre, Royston

2011-02-07

Spoilage in meat is the result of the action of microorganisms and results in changes of meat and microbial metabolism. This process may include pathogenic food poisoning bacteria such as Salmonella typhimurium, and it is important that these are differentiated from the natural spoilage process caused by non-pathogenic microorganisms. In this study we investigated the application of metabolic profiling using gas chromatography-mass spectrometry, to assess the microbial contamination of pork. Metabolite profiles were generated from microorganisms, originating from the natural spoilage process and from the artificial contamination with S. typhimurium. In an initial experiment, we investigated changes in the metabolic profiles over a 72 hour time course at 25 °C and established time points indicative of the spoilage process. A further experiment was performed to provide in-depth analysis of the metabolites characteristic of contamination by S. typhimurium. We applied a three-way PARAllel FACtor analysis 2 (PARAFAC2) multivariate algorithm to model the metabolic profiles. In addition, two univariate statistical tests, two-sample Wilcoxon signed rank test and Friedman test, were employed to identify metabolites which showed significant difference between natural spoiled and S. typhimurium contaminated samples. Consistent results from the two independent experiments were obtained showing the discrimination of the metabolic profiles of the natural spoiled pork chops and those contaminated with S. typhimurium. The analysis identified 17 metabolites of significant interest (including various types of amino acid and fatty acid) in the discrimination of pork contaminated with the pathogenic microorganism.

Fetal Serum Metabolites Are Independently Associated with Gestational Diabetes Mellitus

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Yong-Ping Lu

2018-01-01

Full Text Available Background/Aims: Gestational diabetes (GDM might be associated with alterations in the metabolomic profile of affected mothers and their offspring. Until now, there is a paucity of studies that investigated both, the maternal and the fetal serum metabolome in the setting of GDM. Mounting evidence suggests that the fetus is not just passively affected by gestational disease but might play an active role in it. Metabolomic studies performed in maternal blood and fetal cord blood could help to better discern distinct fetal from maternal disease interactions. Methods: At the time of birth, serum samples from mothers and newborns (cord blood samples were collected and screened for 163 metabolites utilizing tandem mass spectrometry. The cohort consisted of 412 mother/child pairs, including 31 cases of maternal GDM. Results: An initial non-adjusted analysis showed that eight metabolites in the maternal blood and 54 metabolites in the cord blood were associated with GDM. After Benjamini-Hochberg (BH procedure and adjustment for confounding factors for GDM, fetal phosphatidylcholine acyl-alkyl C 32: 1 and proline still showed an independent association with GDM. Conclusions: This study found metabolites in cord blood which were associated with GDM, even after adjustment for established risk factors of GDM. To the best of our knowledge, this is the first study demonstrating an independent association between fetal serum metabolites and maternal GDM. Our findings might suggest a potential effect of the fetal metabolome on maternal GDM.

Topside electron density: comparison of experimental and IRI model profiles during low solar activity period

International Nuclear Information System (INIS)

Alazo, K.; Coisson, P.; Radicella, S.M.

2003-01-01

The pattern of the topside electron density profiles is not yet very well represented by the IRI model. In this work the topside profiles obtained by the ISIS-2 satellite during low solar activity conditions are compared to those modeled by IRI. We take the quantitative parameter ε to measure the deviation of the model from the observed profiles. The results showed that the IRI overestimation of the topside profile is higher for low dip latitudes. The dispersion of the epsilon values is from 40 to 140%, more in equinoctial months and some lower for Winter. The best modeling is about 20% to 40% in middle and high latitudes of the North Hemisphere. (author)

Profile correction to electron temperature and enhancement factor in soft-x-ray pulse-height-analysis measurements in tokamaks

International Nuclear Information System (INIS)

Sesnic, S.; Diesso, M.; Hill, K.; Holland, A.; Pohl, F.

1988-01-01

Because soft-x-ray pulse-height-analysis spectra contain chordal information, the electron temperature and the radiation intensity (enhancement factor) measurements do not represent the local values. The correction factors for the electron temperature and the enhancement factor as a function of the temperature and density profile parameters and the energy are obtained. The spectrum distortion due to pulse pileup effects is also evaluated. A set of curves is given from which the distortion of the spectrum can be obtained if the electron temperature, the Be filter thickness, and the electronic parameters of the acquisition system are known. PG 1810,1812 ID 131801CON N X-ray diagnostics TT Profile correction to electron temperature and enhancement factor in soft-x-ray pulse-height-analysis measurements in tokamaks AU S. Sesnic, M. Diesso, K. Hill, and A. Holland LO Princeton University, Plasma Physics Laboratory, P.O. Box 451, Princeton, New Jersey 08543 AU F. Pohl LO Max-Planck Institut fuer Plasmaphysik, 8046-Garching, Federal Republic of Germany SD (Presented on 16 March 1988) AB Because soft-x-ray pulse-height-analysis spectra contain chordal information, the electron temperature and the radiation intensity (enhancement factor) measurements do not represent the local values. The correction factors for the electron temperature and the enhancement factor as a function of the temperature and density profile parameters and the energy are obtained. The spectrum distortion due to pulse pileup effects is also evaluated. A set of curves is given from which the distortion of the spectrum can be obtained if the electron tempe

Gene expression and metabolite changes during Tuber magnatum fruiting body storage.

Science.gov (United States)

Zampieri, Elisa; Guzzo, Flavia; Commisso, Mauro; Mello, Antonietta; Bonfante, Paola; Balestrini, Raffaella

2014-11-01

The aim of this study was to investigate the impact of different 4 °C post-harvest storage periods on the quality of the white truffle Tuber magnatum. The expression of selected genes and the profiles of non-volatile metabolites have been analyzed. The up-regulation of genes related to cell wall metabolism and to a putative laccase points to cell wall modifications and browning events during cold storage. Time course RT-qPCR experiments have demonstrated that such transcription events probably depend on the ripening status, since this is delayed in partially ripe fruiting bodies. Changes in the concentrations of linoleate-derived metabolites occur during the first 3 days of considered cold storage, while the other metabolites, such as the amino acids, do not change. Taken together, the results demonstrate that complex molecular events occur in white truffles in the post-harvest period and before they are used as fresh products.

Metabolite profiling of Clinacanthus nutans leaves extracts obtained from different drying methods by 1H NMR-based metabolomics

Science.gov (United States)

Hashim, Noor Haslinda Noor; Latip, Jalifah; Khatib, Alfi

2016-11-01

The metabolites of Clinacanthus nutans leaves extracts and their dependence on drying process were systematically characterized using 1H nuclear magnetic resonance spectroscopy (NMR) multivariate data analysis. Principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA) were able to distinguish the leaves extracts obtained from different drying methods. The identified metabolites were carbohydrates, amino acid, flavonoids and sulfur glucoside compounds. The major metabolites responsible for the separation in PLS-DA loading plots were lupeol, cycloclinacosides, betulin, cerebrosides and choline. The results showed that the combination of 1H NMR spectroscopy and multivariate data analyses could act as an efficient technique to understand the C. nutans composition and its variation.

[Prevalence and user profile of electronic cigarettes in Spain (2014)].

Science.gov (United States)

Lidón-Moyano, Cristina; Martínez-Sánchez, Jose M; Fu, Marcela; Ballbè, Montse; Martín-Sánchez, Juan Carlos; Fernández, Esteve

To describe the prevalence and user profile of electronic cigarettes among Spanish adults and evaluate the potential dual use of these devices with combustible or conventional tobacco in 2014 in Spain. Cross-sectional study of a representative sample of the Spanish adult (16-75 years old) population (n=1,016). A computer-assisted telephone survey was conducted in 2014. The prevalence and 95% confidence intervals (95% CI) for the use of electronic cigarettes stratified by gender, age, tobacco consumption and social status were calculated. The sample was weighted and a logistic regression model adjusted to obtain the crude odds ratios (OR) adjusted by gender, age and social status. 10.3% (95% CI: 8.6-12.4) of the Spanish adult population stated being ever users of electronic cigarettes (2% current users, 3.2% past users and 5.1% experimental users). Among current electronic cigarette users, 57.2% also smoked combustible or conventional tobacco, 28% had never smoked and 14.8% were former smokers. The prevalence of electronic cigarette use was higher in the younger population (adjusted OR=23.8; 95% CI: 2.5-227.7) and smokers of combustible tobacco (adjusted OR=10.1; 95% CI: 5.8-17.5). The use of electronic cigarettes in Spain is scarce and is most prevalent among young people and tobacco smokers. Nevertheless, one out of four current electronic cigarette users have never smoked. Hence, the regulation of these devices should be reinforced to avoid a possible gateway to nicotine products among never smokers. Copyright © 2016 SESPAS. Publicado por Elsevier España, S.L.U. All rights reserved.

Plasma and Serum Metabolite Association Networks: Comparability within and between Studies Using NMR and MS Profiling.

Science.gov (United States)

Suarez-Diez, Maria; Adam, Jonathan; Adamski, Jerzy; Chasapi, Styliani A; Luchinat, Claudio; Peters, Annette; Prehn, Cornelia; Santucci, Claudio; Spyridonidis, Alexandros; Spyroulias, Georgios A; Tenori, Leonardo; Wang-Sattler, Rui; Saccenti, Edoardo

2017-07-07

Blood is one of the most used biofluids in metabolomics studies, and the serum and plasma fractions are routinely used as a proxy for blood itself. Here we investigated the association networks of an array of 29 metabolites identified and quantified via NMR in the plasma and serum samples of two cohorts of ∼1000 healthy blood donors each. A second study of 377 individuals was used to extract plasma and serum samples from the same individual on which a set of 122 metabolites were detected and quantified using FIA-MS/MS. Four different inference algorithms (ARANCE, CLR, CORR, and PCLRC) were used to obtain consensus networks. The plasma and serum networks obtained from different studies showed different topological properties with the serum network being more connected than the plasma network. On a global level, metabolite association networks from plasma and serum fractions obtained from the same blood sample of healthy people show similar topologies, and at a local level, some differences arise like in the case of amino acids.

The Role of Drug Metabolites in the Inhibition of Cytochrome P450 Enzymes.

Science.gov (United States)

Mikov, Momir; Đanić, Maja; Pavlović, Nebojša; Stanimirov, Bojan; Goločorbin-Kon, Svetlana; Stankov, Karmen; Al-Salami, Hani

2017-12-01

Following the drug administration, patients are exposed not only to the parent drug itself, but also to the metabolites generated by drug-metabolizing enzymes. The role of drug metabolites in cytochrome P450 (CYP) inhibition and subsequent drug-drug interactions (DDIs) have recently become a topic of considerable interest and scientific debate. The list of metabolites that were found to significantly contribute to clinically relevant DDIs is constantly being expanded and reported in the literature. New strategies have been developed for better understanding how different metabolites of a drug candidate contribute to its pharmacokinetic properties and pharmacological as well as its toxicological effects. However, the testing of the role of metabolites in CYP inhibition is still not routinely performed during the process of drug development, although the evaluation of time-dependent CYP inhibition during the clinical candidate selection process may provide information on possible effects of metabolites in CYP inhibition. Due to large number of compounds to be tested in the early stages of drug discovery, the experimental approaches for assessment of CYP-mediated metabolic profiles are particularly resource demanding. Consequently, a large number of in silico or computational tools have been developed as useful complement to experimental approaches. In summary, circulating metabolites may be recognized as significant CYP inhibitors. Current data may suggest the need for an optimized effort to characterize the inhibitory potential of parent drugs metabolites on CYP, as well as the necessity to develop the advanced in vitro models that would allow a better quantitative predictive value of in vivo studies.

Metabolic profiling of sourdough fermented wheat and rye bread.

Science.gov (United States)

Koistinen, Ville M; Mattila, Outi; Katina, Kati; Poutanen, Kaisa; Aura, Anna-Marja; Hanhineva, Kati

2018-04-09

Sourdough fermentation by lactic acid bacteria is commonly used in bread baking, affecting several attributes of the final product. We analyzed whole-grain wheat and rye breads and doughs prepared with baker's yeast or a sourdough starter including Candida milleri, Lactobacillus brevis and Lactobacillus plantarum using non-targeted metabolic profiling utilizing LC-QTOF-MS. The aim was to determine the fermentation-induced changes in metabolites potentially contributing to the health-promoting properties of whole-grain wheat and rye. Overall, we identified 118 compounds with significantly increased levels in sourdough, including branched-chain amino acids (BCAAs) and their metabolites, small peptides with high proportion of BCAAs, microbial metabolites of phenolic acids and several other potentially bioactive compounds. We also identified 69 compounds with significantly decreased levels, including phenolic acid precursors, nucleosides, and nucleobases. Intensive sourdough fermentation had a higher impact on the metabolite profile of whole-grain rye compared to milder whole-grain wheat sourdough fermentation. We hypothesize that the increased amount of BCAAs and potentially bioactive small peptides may contribute to the insulin response of rye bread, and in more general, the overall protective effect against T2DM and CVD.

A new paradigm for known metabolite identification in metabonomics/metabolomics: metabolite identification efficiency.

Science.gov (United States)

Everett, Jeremy R

2015-01-01

A new paradigm is proposed for assessing confidence in the identification of known metabolites in metabonomics studies using NMR spectroscopy approaches. This new paradigm is based upon the analysis of the amount of metabolite identification information retrieved from NMR spectra relative to the molecular size of the metabolite. Several new indices are proposed including: metabolite identification efficiency (MIE) and metabolite identification carbon efficiency (MICE), both of which can be easily calculated. These indices, together with some guidelines, can be used to provide a better indication of known metabolite identification confidence in metabonomics studies than existing methods. Since known metabolite identification in untargeted metabonomics studies is one of the key bottlenecks facing the science currently, it is hoped that these concepts based on molecular spectroscopic informatics, will find utility in the field.

A New Paradigm for Known Metabolite Identification in Metabonomics/Metabolomics: Metabolite Identification Efficiency

Directory of Open Access Journals (Sweden)

Jeremy R. Everett

2015-01-01

Full Text Available A new paradigm is proposed for assessing confidence in the identification of known metabolites in metabonomics studies using NMR spectroscopy approaches. This new paradigm is based upon the analysis of the amount of metabolite identification information retrieved from NMR spectra relative to the molecular size of the metabolite. Several new indices are proposed including: metabolite identification efficiency (MIE and metabolite identification carbon efficiency (MICE, both of which can be easily calculated. These indices, together with some guidelines, can be used to provide a better indication of known metabolite identification confidence in metabonomics studies than existing methods. Since known metabolite identification in untargeted metabonomics studies is one of the key bottlenecks facing the science currently, it is hoped that these concepts based on molecular spectroscopic informatics, will find utility in the field.

A comprehensive metabolite profiling of Isatis tinctoria leaf extracts.

Science.gov (United States)

Mohn, Tobias; Plitzko, Inken; Hamburger, Matthias

2009-05-01

A broad-based characterisation of a pharmacologically active dichloromethane extract from Isatis tinctoria leaves was carried out. For a comprehensive picture we also included the polar constituents of I. tinctoria (MeOH extract) and for comparative purposes, the taxonomically closely related plant I. indigotica. Diode array detector, evaporative light scattering detector, atmospheric pressure chemical ionisation and electrospray ionisation mass spectrometry, and electrospray ionisation time-of-flight mass spectrometry detectors were used in parallel to ensure a wide coverage of secondary metabolites with highly diverging analytical properties. Off-line microprobe nuclear magnetic resonance spectroscopy after peak purification by semi-preparative high-pressure liquid chromatography served for structure elucidation of some minor constituents. More than 65 compounds belonging to various structural classes such as alkaloids, flavonoids, fatty acids, porphyrins, lignans, carotenoids, glucosinolates and cyclohexenones were unambiguously identified, and tentative structures were proposed for additional compounds. Numerous compounds were identified for the first time in the genus Isatis, and an indolic alkaloid was discovered.

Retrieval of Electron Density Profile for KOMPSAT-5 GPS Radio Occultation

Directory of Open Access Journals (Sweden)

Woo-Kyoung Lee

2007-12-01

Full Text Available The AOPOD (Atmosphere Occultation and Precision Orbit Determination system, the secondary payload of KOMPSAT (KOrea Multi-Purpose SATellite-5 scheduled to be launched in 2010, shall provide GPS radio occultation data. In this paper, we simulated the GPS radio occultation characteristic of KOMPSAT-5 and retrieved electron density profiles using KROPS (KASI Radio Occultation Processing Software. The electron density retrieved from CHAMP (CHAllenging Minisatellite Payload GPS radio occultation data on June 20, 2004 was compared with IRI (International Reference Ionosphere - 2001, PLP (Planar Langmuir Probe, and ionosonde measurements. When the result was compared with ionosonde measurements, the discrepancies were 5 km on the F_2 peak height (hmF_2 and 3×10^{10} el/m^3 on the electron density of the F_2 peak height (NmF_2. By comparing with the Langmuir Probe measurements of CHAMP satellite (PLP, both agrees with 1.6×10^{11} el/m^3 at the height of 365.6 km.

Evaluation of Extraction Protocols for Simultaneous Polar and Non-Polar Yeast Metabolite Analysis Using Multivariate Projection Methods

Directory of Open Access Journals (Sweden)

Nicolas P. Tambellini

2013-07-01

Full Text Available Metabolomic and lipidomic approaches aim to measure metabolites or lipids in the cell. Metabolite extraction is a key step in obtaining useful and reliable data for successful metabolite studies. Significant efforts have been made to identify the optimal extraction protocol for various platforms and biological systems, for both polar and non-polar metabolites. Here we report an approach utilizing chemoinformatics for systematic comparison of protocols to extract both from a single sample of the model yeast organism Saccharomyces cerevisiae. Three chloroform/methanol/water partitioning based extraction protocols found in literature were evaluated for their effectiveness at reproducibly extracting both polar and non-polar metabolites. Fatty acid methyl esters and methoxyamine/trimethylsilyl derivatized aqueous compounds were analyzed by gas chromatography mass spectrometry to evaluate non-polar or polar metabolite analysis. The comparative breadth and amount of recovered metabolites was evaluated using multivariate projection methods. This approach identified an optimal protocol consisting of 64 identified polar metabolites from 105 ion hits and 12 fatty acids recovered, and will potentially attenuate the error and variation associated with combining metabolite profiles from different samples for untargeted analysis with both polar and non-polar analytes. It also confirmed the value of using multivariate projection methods to compare established extraction protocols.

MSM, an Efficient Workflow for Metabolite Identification Using Hybrid Linear Ion Trap Orbitrap Mass Spectrometer

Science.gov (United States)

Cho, Robert; Huang, Yingying; Schwartz, Jae C.; Chen, Yan; Carlson, Timothy J.; Ma, Ji

2012-05-01

Identification of drug metabolites can often yield important information regarding clearance mechanism, pharmacologic activity, or toxicity for drug candidate molecules. Additionally, the identification of metabolites can provide beneficial structure-activity insight to help guide lead optimization efforts towards molecules with optimal metabolic profiles. There are challenges associated with detecting and identifying metabolites in the presence of complex biological matrices, and new LC-MS technologies have been developed to meet these challenges. In this report, we describe the development of an experimental approach that applies unique features of the hybrid linear ion trap Orbitrap mass spectrometer to streamline in vitro and in vivo metabolite identification experiments. The approach, referred to as MSM, utilizes multiple collision cells, dissociation methods, mass analyzers, and detectors. With multiple scan types and different dissociation modes built into one experimental method, along with flexible post-acquisition analysis options, the MSM workflow offers an attractive option to fast and reliable identification of metabolites in different kinds of in vitro and in vivo samples. The MSM workflow was successfully applied to metabolite identification analysis of verapamil in both in vitro rat hepatocyte incubations and in vivo rat bile samples.

Ecotype variability in growth and secondary metabolite profile in Moringa oleifera: impact of sulfur and water availability.

Science.gov (United States)

Förster, Nadja; Ulrichs, Christian; Schreiner, Monika; Arndt, Nick; Schmidt, Reinhard; Mewis, Inga

2015-03-25

Moringa oleifera is widely cultivated in plantations in the tropics and subtropics. Previous cultivation studies with M. oleifera focused primarily only on leaf yield. In the present study, the content of potentially health-promoting secondary metabolites (glucosinolates, phenolic acids, and flavonoids) were also investigated. Six different ecotypes were grown under similar environmental conditions to identify phenotypic differences that can be traced back to the genotype. The ecotypes TOT4880 (origin USA) and TOT7267 (origin India) were identified as having the best growth performance and highest secondary metabolite production, making them an ideal health-promoting food crop. Furthermore, optimal cultivation conditions-exemplarily on sulfur fertilization and water availability-for achieving high leaf and secondary metabolite yields were investigated for M. oleifera. In general, plant biomass and height decreased under water deficiency compared to normal cultivation conditions, whereas the glucosinolate content increased. The effects depended to a great extent on the ecotype.

NMR analysis of male fathead minnow urinary metabolites: A potential approach for studying impacts of chemical exposures

Energy Technology Data Exchange (ETDEWEB)

Ekman, D.R. [Ecosystems Research Division, U.S. EPA, 960 College Station Road, Athens, GA 30605 (United States)], E-mail: ekman.drew@epa.gov; Teng, Q. [Ecosystems Research Division, U.S. EPA, 960 College Station Road, Athens, GA 30605 (United States); Jensen, K.M.; Martinovic, D.; Villeneuve, D.L.; Ankley, G.T. [Mid-Continent Ecology Division, U.S. EPA, 6201 Congdon Boulevard, Duluth, MN 55804 (United States); Collette, T.W. [Ecosystems Research Division, U.S. EPA, 960 College Station Road, Athens, GA 30605 (United States)

2007-11-30

The potential for profiling metabolites in urine from male fathead minnows (Pimephales promelas) to assess chemical exposures was explored using nuclear magnetic resonance (NMR) spectroscopy. Both one-dimensional (1D) and two-dimensional (2D) NMR spectroscopy was used for the assignment of metabolites in urine from unexposed fish. Because fathead minnow urine is dilute, we lyophilized these samples prior to analysis. Furthermore, 1D {sup 1}H NMR spectra of unlyophilized urine from unexposed male fathead minnow and Sprague-Dawley rat were acquired to qualitatively compare rat and fish metabolite profiles and to provide an estimate of the total urinary metabolite pool concentration difference. As a small proof-of-concept study, lyophilized urine samples from male fathead minnows exposed to three different concentrations of the antiandrogen vinclozolin were analyzed by 1D {sup 1}H NMR to assess exposure-induced changes. Through a combination of principal components analysis (PCA) and measurements of {sup 1}H NMR peak intensities, several metabolites were identified as changing with statistical significance in response to exposure. Among those changes occurring in response to exposure to the highest concentration (450 {mu}g/L) of vinclozolin were large increases in taurine, lactate, acetate, and formate. These increases coincided with a marked decrease in hippurate, a combination potentially indicative of hepatotoxicity. The results of these investigations clearly demonstrate the potential utility of an NMR-based approach for assessing chemical exposures in male fathead minnow, using urine collected from individual fish.

NMR analysis of male fathead minnow urinary metabolites: A potential approach for studying impacts of chemical exposures

International Nuclear Information System (INIS)

Ekman, D.R.; Teng, Q.; Jensen, K.M.; Martinovic, D.; Villeneuve, D.L.; Ankley, G.T.; Collette, T.W.

2007-01-01

The potential for profiling metabolites in urine from male fathead minnows (Pimephales promelas) to assess chemical exposures was explored using nuclear magnetic resonance (NMR) spectroscopy. Both one-dimensional (1D) and two-dimensional (2D) NMR spectroscopy was used for the assignment of metabolites in urine from unexposed fish. Because fathead minnow urine is dilute, we lyophilized these samples prior to analysis. Furthermore, 1D 1 H NMR spectra of unlyophilized urine from unexposed male fathead minnow and Sprague-Dawley rat were acquired to qualitatively compare rat and fish metabolite profiles and to provide an estimate of the total urinary metabolite pool concentration difference. As a small proof-of-concept study, lyophilized urine samples from male fathead minnows exposed to three different concentrations of the antiandrogen vinclozolin were analyzed by 1D 1 H NMR to assess exposure-induced changes. Through a combination of principal components analysis (PCA) and measurements of 1 H NMR peak intensities, several metabolites were identified as changing with statistical significance in response to exposure. Among those changes occurring in response to exposure to the highest concentration (450 μg/L) of vinclozolin were large increases in taurine, lactate, acetate, and formate. These increases coincided with a marked decrease in hippurate, a combination potentially indicative of hepatotoxicity. The results of these investigations clearly demonstrate the potential utility of an NMR-based approach for assessing chemical exposures in male fathead minnow, using urine collected from individual fish

Pharmacokinetic study of harmane and its 10 metabolites in rat after intravenous and oral administration by UPLC-ESI-MS/MS.

Science.gov (United States)

Li, Shuping; Teng, Liang; Liu, Wei; Cheng, Xuemei; Jiang, Bo; Wang, Zhengtao; Wang, Chang-Hong

2016-09-01

Context The β-carboline alkaloid harmane is widely distributed in common foods, beverages and hallucinogenic plants. Harmane exerts potential in therapies for Alzheimer's and depression diseases. However, little information on its dynamic metabolic profiles and pharmacokinetics in vivo is currently available. Objective This study investigates the dynamic metabolic profiles and pharmacokinetic properties of harmane and its metabolites in rats in vivo. Materials and methods A highly selective, sensitive and rapid ultra-performance liquid chromatography combined with electrospray ionization tandem mass spectrometry (UPLC-ESI-MS/MS) method was developed and well-validated for simultaneous quantitative determination of harmane and its uncertain endogenous metabolite harmine, as well as for semiquantitative determination of 10 harmane metabolites in rats after intravenous injection and oral administration of harmane at 1.0 and 30.0 mg/kg, respectively. Results The calibration curves of harmane and harmine showed excellent linearity within the concentration range of 1-2000 ng/mL with acceptable accuracy, precision, selectivity, recovery, matrix effect and stability. Ten metabolites, including harmane but not harmine, were detected and identified after intravenous and oral administration of harmane. The absolute bioavailability of harmane following an oral dose was 19.41 ± 3.97%. According to the AUC0-t values of all the metabolites, the metabolic levels of phase II metabolites were higher than those of phase I metabolites, and the sulphation pathways were the dominant metabolic routes for harmane in both routes of administration. Discussion and conclusion The pharmacokinetic properties of harmane and its 10 metabolites in rats were determined. Sulphate conjugation was the predominant metabolic process of harmane in rats.

Time integrated x-ray measurments of the very energetic electron end loss profile in TMX-U

International Nuclear Information System (INIS)

Osher, J.E.; Fabyan, J.

1984-01-01

The time-integrated 2-D profile of the thick-target bremsstrahlung produced by energetic end loss electrons has been measured during ECRH operation of TMX-U. Sheets of x-ray film and/or arrays of thermoluminescent dosimeters were placed on the outside of the end tank end wall to measure the relative spatial x-ray profile, with locally added filters of Pb to determine the effective mean x-ray energy. The purpose of this simple survey diagnostic was to allow deduction of the gross features of the ECRH region. The electron source functions needed to fit the x-ray data were modeled for various anchor cell radial distributions mapped along magnetic field lines to the elliptical plasma potential control plates or the Al end walls. The data are generally consistent with (1) major ECR heating in the central 25-cm-diam core, (2) a mean ECRH electron loss energy of 420 keV, and (3) an ECRH coupling efficiency to these hot electrons of greater than or equal to 10%

Systematics of Penicillium simplicissimum based on rDNA sequences, morphology and secondary metabolites

DEFF Research Database (Denmark)

Tuthill, D.E.; Frisvad, Jens Christian; Christensen, M.

2001-01-01

supported by differences in micromorphological characters, particularly of the conidia and phialides, and the production of distinct profiles of secondary metabolites by each species. Group-I introns, located in the SSU rDNA, were identified in six of the 21 isolates; their presence was used to test...

Novel biomarker identification using metabolomic profiling to differentiate radiation necrosis and recurrent tumor following Gamma Knife radiosurgery.

Science.gov (United States)

Lu, Alex Y; Turban, Jack L; Damisah, Eyiyemisi C; Li, Jie; Alomari, Ahmed K; Eid, Tore; Vortmeyer, Alexander O; Chiang, Veronica L

2017-08-01

OBJECTIVE Following an initial response of brain metastases to Gamma Knife radiosurgery, regrowth of the enhancing lesion as detected on MRI may represent either radiation necrosis (a treatment-related inflammatory change) or recurrent tumor. Differentiation of radiation necrosis from tumor is vital for management decision making but remains difficult by imaging alone. In this study, gas chromatography with time-of-flight mass spectrometry (GC-TOF) was used to identify differential metabolite profiles of the 2 tissue types obtained by surgical biopsy to find potential targets for noninvasive imaging. METHODS Specimens of pure radiation necrosis and pure tumor obtained from patient brain biopsies were flash-frozen and validated histologically. These formalin-free tissue samples were then analyzed using GC-TOF. The metabolite profiles of radiation necrosis and tumor samples were compared using multivariate and univariate statistical analysis. Statistical significance was defined as p ≤ 0.05. RESULTS For the metabolic profiling, GC-TOF was performed on 7 samples of radiation necrosis and 7 samples of tumor. Of the 141 metabolites identified, 17 (12.1%) were found to be statistically significantly different between comparison groups. Of these metabolites, 6 were increased in tumor, and 11 were increased in radiation necrosis. An unsupervised hierarchical clustering analysis found that tumor had elevated levels of metabolites associated with energy metabolism, whereas radiation necrosis had elevated levels of metabolites that were fatty acids and antioxidants/cofactors. CONCLUSIONS To the authors' knowledge, this is the first tissue-based metabolomics study of radiation necrosis and tumor. Radiation necrosis and recurrent tumor following Gamma Knife radiosurgery for brain metastases have unique metabolite profiles that may be targeted in the future to develop noninvasive metabolic imaging techniques.

Modelling of the electron density height profiles in the mid-latitude ionospheric D-region

Directory of Open Access Journals (Sweden)

P. Y. Mukhtarov

1996-06-01

Full Text Available A new mid-latitude D-region (50-105 km model of the electron density is presented obtained on the basis of a full wave theory and by a trial-and-error inversion method. Daytime (at different solar zenith angles absorption measurements by A3-technique made in Bulgaria yielded data with the aid of which the seasonal and diurnal courses of the Ne(h-profiles were derived. Special attention is drawn to the event diurnal asymmetry, or uneven formation of the ionosphere as a function of insulation. The latter is probably connected with the influence of the diurnal fluctuations in the local temperature on the chemistry involved in the electron loss rate, as well as the diurnal variations of the main ionizing agent (NO in the D-region. That is why the Ne(h-profiles in the midlatitude D-region are modelled separately for morning and afternoon hours.

Pharmacokinetics of ketamine and its metabolite norketamine administered at a sub-anesthetic dose together with xylazine to calves prior to castration.

Science.gov (United States)

Gehring, R; Coetzee, J F; Tarus-Sang, J; Apley, M D

2009-04-01

The objective of this study was to evaluate the plasma pharmacokinetics of ketamine and its active metabolite norketamine administered intravenously at a dose of 0.1 mg/kg together with xylazine (0.05 mg/kg) to control the pain associated with castration in calves. A two-compartment model with an additional metabolite compartment linked to the central compartment was used to simultaneously describe the time-concentration profiles of both ketamine and its major metabolite norketamine. Parameter values estimated from the time-concentration profiles observed in this study were volume of the central compartment (V(c) = 132.82 +/- 68.23 mL/kg), distribution clearance (CL(D) = 15.49 +/- 2.56 mL/min/kg), volume of the peripheral compartment (V(T) = 257.05 +/- 41.65 mL/kg), ketamine clearance by the formation of the norketamine metabolite (CL(2M) = 8.56 +/- 7.37 mL/kg/min) and ketamine clearance by other routes (CL(o) = 16.41 +/- 3.42 mL/kg/min). Previously published data from rats suggest that the metabolite norketamine contributes to the analgesic effect of ketamine, with a potency that is one-third of the parent drug. An understanding of the time-concentration relationships and the disposition of the parent drug and its metabolite is therefore important for a better understanding of the analgesic potential of ketamine in cattle.

Human urinary excretion profile after smoking and oral administration of [14C]delta 1-tetrahydrocannabinol

International Nuclear Information System (INIS)

Johansson, E.; Gillespie, H.K.; Halldin, M.M.

1990-01-01

The urinary excretion profiles of delta 1-tetrahydrocannabinol (delta 1-THC) metabolites have been evaluated in two chronic and two naive marijuana users after smoking and oral administration of [ 14 C]delta 1-THC. Urine was collected for five days after each administration route and analyzed for total delta 1-THC metabolites by radioactivity determination, for delta 1-THC-7-oic acid by high-performance liquid chromatography, and for cross-reacting cannabinoids by the EMIT d.a.u. cannabinoid assay. The average urinary excretion half-life of 14 C-labeled delta 1-THC metabolites was calculated to be 18.2 +/- 4.9 h (+/- SD). The excretion profiles of delta 1-THC-7-oic acid and EMIT readings were similar to the excretion profile of 14 C-labeled metabolites in the naive users. However, in the chronic users the excretion profiles of delta 1-THC-7-oic acid and EMIT readings did not resemble the radioactive excretion due to the heavy influence from previous Cannabis use. Between 8-14% of the radioactive dose was recovered in the urine in both user groups after oral administration. Lower urinary recovery was obtained both in the chronic and naive users after smoking--5 and 2%, respectively

NMR-based metabolite profiling of human milk: A pilot study of methods for investigating compositional changes during lactation

International Nuclear Information System (INIS)

Wu, Junfang; Domellöf, Magnus; Zivkovic, Angela M.; Larsson, Göran; Öhman, Anders; Nording, Malin L.

2016-01-01

Low-molecular-weight metabolites in human milk are gaining increasing interest in studies of infant nutrition. In the present study, the milk metabolome from a single mother was explored at different stages of lactation. Metabolites were extracted from sample aliquots using either methanol/water (MeOH/H_2O) extraction or ultrafiltration. Nuclear magnetic resonance (NMR) spectroscopy was used for metabolite identification and quantification, and multi- and univariate statistical data analyses were used to detect changes over time of lactation. Compared to MeOH/H_2O extraction, ultrafiltration more efficiently reduced the interference from lipid and protein resonances, thereby enabling the identification and quantification of 36 metabolites. The human milk metabolomes at the early (9–24 days after delivery) and late (31–87 days after delivery) stages of lactation were distinctly different according to multi- and univariate statistics. The late lactation stage was characterized by significantly elevated concentrations of lactose, choline, alanine, glutamate, and glutamine, as well as by reduced levels of citrate, phosphocholine, glycerophosphocholine, and N-acetylglucosamine. Our results indicate that there are significant compositional changes of the human milk metabolome also in different phases of the matured lactation stage. These findings complement temporal studies on the colostrum and transitional metabolome in providing a better understanding of the nutritional variations received by an infant. - Highlights: • 36 metabolites were simultaneously quantified in human milk by NMR. • Ultrafiltration more efficiently reduces interferences than MeOH/H_2O extraction. • Compositional changes of the human milk exist during the matured lactation stage.

NMR-based metabolite profiling of human milk: A pilot study of methods for investigating compositional changes during lactation

Energy Technology Data Exchange (ETDEWEB)

Wu, Junfang [Department of Chemistry, Umeå University (Sweden); Domellöf, Magnus [Department of Clinical Sciences, Pediatrics, Umeå University (Sweden); Zivkovic, Angela M. [Foods for Health Institute, University of California, Davis, CA (United States); Department of Nutrition, University of California, Davis, CA (United States); Larsson, Göran [Department of Medical Biochemistry and Biophysics, Unit of Research, Education and Development-Östersund, Umeå University (Sweden); Öhman, Anders, E-mail: anders.ohman01@umu.se [Department of Pharmacology and Clinical Neuroscience, Umeå University (Sweden); Nording, Malin L., E-mail: malin.nording@umu.se [Department of Chemistry, Umeå University (Sweden)

2016-01-15

Low-molecular-weight metabolites in human milk are gaining increasing interest in studies of infant nutrition. In the present study, the milk metabolome from a single mother was explored at different stages of lactation. Metabolites were extracted from sample aliquots using either methanol/water (MeOH/H{sub 2}O) extraction or ultrafiltration. Nuclear magnetic resonance (NMR) spectroscopy was used for metabolite identification and quantification, and multi- and univariate statistical data analyses were used to detect changes over time of lactation. Compared to MeOH/H{sub 2}O extraction, ultrafiltration more efficiently reduced the interference from lipid and protein resonances, thereby enabling the identification and quantification of 36 metabolites. The human milk metabolomes at the early (9–24 days after delivery) and late (31–87 days after delivery) stages of lactation were distinctly different according to multi- and univariate statistics. The late lactation stage was characterized by significantly elevated concentrations of lactose, choline, alanine, glutamate, and glutamine, as well as by reduced levels of citrate, phosphocholine, glycerophosphocholine, and N-acetylglucosamine. Our results indicate that there are significant compositional changes of the human milk metabolome also in different phases of the matured lactation stage. These findings complement temporal studies on the colostrum and transitional metabolome in providing a better understanding of the nutritional variations received by an infant. - Highlights: • 36 metabolites were simultaneously quantified in human milk by NMR. • Ultrafiltration more efficiently reduces interferences than MeOH/H{sub 2}O extraction. • Compositional changes of the human milk exist during the matured lactation stage.

Metabolic Profiles of Obesity in American Indians: The Strong Heart Family Study.

Directory of Open Access Journals (Sweden)

Qi Zhao

Full Text Available Obesity is a typical metabolic disorder resulting from the imbalance between energy intake and expenditure. American Indians suffer disproportionately high rates of obesity and diabetes. The goal of this study is to identify metabolic profiles of obesity in 431 normoglycemic American Indians participating in the Strong Heart Family Study. Using an untargeted liquid chromatography-mass spectrometry, we detected 1,364 distinct m/z features matched to known compounds in the current metabolomics databases. We conducted multivariate analysis to identify metabolic profiles for obesity, adjusting for standard obesity indicators. After adjusting for covariates and multiple testing, five metabolites were associated with body mass index and seven were associated with waist circumference. Of them, three were associated with both. Majority of the obesity-related metabolites belongs to lipids, e.g., fatty amides, sphingolipids, prenol lipids, and steroid derivatives. Other identified metabolites are amino acids or peptides. Of the nine identified metabolites, five metabolites (oleoylethanolamide, mannosyl-diinositol-phosphorylceramide, pristanic acid, glutamate, and kynurenine have been previously implicated in obesity or its related pathways. Future studies are warranted to replicate these findings in larger populations or other ethnic groups.

Metabolic Profiles of Obesity in American Indians: The Strong Heart Family Study.

Science.gov (United States)

Zhao, Qi; Zhu, Yun; Best, Lyle G; Umans, Jason G; Uppal, Karan; Tran, ViLinh T; Jones, Dean P; Lee, Elisa T; Howard, Barbara V; Zhao, Jinying

2016-01-01

Obesity is a typical metabolic disorder resulting from the imbalance between energy intake and expenditure. American Indians suffer disproportionately high rates of obesity and diabetes. The goal of this study is to identify metabolic profiles of obesity in 431 normoglycemic American Indians participating in the Strong Heart Family Study. Using an untargeted liquid chromatography-mass spectrometry, we detected 1,364 distinct m/z features matched to known compounds in the current metabolomics databases. We conducted multivariate analysis to identify metabolic profiles for obesity, adjusting for standard obesity indicators. After adjusting for covariates and multiple testing, five metabolites were associated with body mass index and seven were associated with waist circumference. Of them, three were associated with both. Majority of the obesity-related metabolites belongs to lipids, e.g., fatty amides, sphingolipids, prenol lipids, and steroid derivatives. Other identified metabolites are amino acids or peptides. Of the nine identified metabolites, five metabolites (oleoylethanolamide, mannosyl-diinositol-phosphorylceramide, pristanic acid, glutamate, and kynurenine) have been previously implicated in obesity or its related pathways. Future studies are warranted to replicate these findings in larger populations or other ethnic groups.

Metabolite profile analysis reveals functional effects of 28-day vitamin B-6 restriction on one-carbon metabolism and tryptophan catabolic pathways in healthy men and women.

Science.gov (United States)

da Silva, Vanessa R; Rios-Avila, Luisa; Lamers, Yvonne; Ralat, Maria A; Midttun, Øivind; Quinlivan, Eoin P; Garrett, Timothy J; Coats, Bonnie; Shankar, Meena N; Percival, Susan S; Chi, Yueh-Yun; Muller, Keith E; Ueland, Per Magne; Stacpoole, Peter W; Gregory, Jesse F

2013-11-01

Suboptimal vitamin B-6 status, as reflected by low plasma pyridoxal 5'-phosphate (PLP) concentration, is associated with increased risk of vascular disease. PLP plays many roles, including in one-carbon metabolism for the acquisition and transfer of carbon units and in the transsulfuration pathway. PLP also serves as a coenzyme in the catabolism of tryptophan. We hypothesize that the pattern of these metabolites can provide information reflecting the functional impact of marginal vitamin B-6 deficiency. We report here the concentration of major constituents of one-carbon metabolic processes and the tryptophan catabolic pathway in plasma from 23 healthy men and women before and after a 28-d controlled dietary vitamin B-6 restriction (restriction yielded increased cystathionine (53% pre- and 76% postprandial; P restriction yielded lower kynurenic acid (22% pre- and 20% postprandial; P restriction and multilevel partial least squares-discriminant analysis supported this conclusion. Thus, plasma concentrations of creatine, cystathionine, kynurenic acid, and 3-hydroxykynurenine jointly reveal effects of vitamin B-6 restriction on the profiles of one-carbon and tryptophan metabolites and serve as biomarkers of functional effects of marginal vitamin B-6 deficiency.

Profile consistency, anomalous electron thermal conduction, and confinement analysis of tokamak devices

International Nuclear Information System (INIS)

Qu Wenxiao

1992-01-01

Assuming that there exists a position in the tokamak plasma where the energy transport is dominated by local anomalous electron thermal conduction and taking advantage of the basic experimental result usually referred to as profile consistency, the authors obtain a more convincing approach to the description of the confinement property of tokamak devices without touching upon the physical mechanism of global plasma energy transport. 8 refs

Link between self-consistent pressure profiles and electron internal transport barriers in tokamaks

Energy Technology Data Exchange (ETDEWEB)

Razumova, K A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Andreev, V F [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Donne, A J H [FOM-Institute for Plasma Physics Rijnhuizen, Association EURATOM-FOM, partner in the Trilateral Euregio Cluster, PO Box 1207, 3430 BE Nieuwegein (Netherlands); Hogeweij, G M D [FOM-Institute for Plasma Physics Rijnhuizen, Association EURATOM-FOM, partner in the Trilateral Euregio Cluster, PO Box 1207, 3430 BE Nieuwegein (Netherlands); Lysenko, S E [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Shelukhin, D A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Spakman, G W [FOM-Institute for Plasma Physics Rijnhuizen, Association EURATOM-FOM, partner in the Trilateral Euregio Cluster, PO Box 1207, 3430 BE Nieuwegein (Netherlands); Vershkov, V A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation); Zhuravlev, V A [Nuclear Fusion Institute, RRC ' Kurchatov Institute' , 123182 Moscow (Russian Federation)

2006-09-15

Tokamak plasmas have a tendency to self-organization: the plasma pressure profiles obtained in different operational regimes and even in various tokamaks may be represented by a single typical curve, called the self-consistent pressure profile. About a decade ago local zones with enhanced confinement were discovered in tokamak plasmas. These zones are referred to as internal transport barriers (ITBs) and they can act on the electron and/or ion fluid. Here the pressure gradients can largely exceed the gradients dictated by profile consistency. So the existence of ITBs seems to be in contradiction with the self-consistent pressure profiles (this is also often referred to as profile resilience or profile stiffness). In this paper we will discuss the interplay between profile consistency and ITBs. A summary of the cumulative information obtained from T-10, RTP and TEXTOR is given, and a coherent explanation of the main features of the observed phenomena is suggested. Both phenomena, the self-consistent profile and ITB, are connected with the density of rational magnetic surfaces, where the turbulent cells are situated. The distance between these cells determines the level of their interaction, and therefore the level of the turbulent transport. This process regulates the plasma pressure profile. If the distance is wide, the turbulent flux may be diminished and the ITB may be formed. In regions with rarefied surfaces the steeper pressure gradients are possible without instantaneously inducing pressure driven instabilities, which force the profiles back to their self-consistent shapes. Also it can be expected that the ITB region is wider for lower dq/d{rho} (more rarefied surfaces)

Dosage Effects of Salt and pH Stresses on Saccharomyces cerevisiae as Monitored via Metabolites by Using Two Dimensional NMR Spectroscopy

International Nuclear Information System (INIS)

Chae, Young Kee; Kim, Seol Hyun; Ellinger, James E.; Markley, John L.

2013-01-01

Saccharomyces cerevisiae, which is a common species of yeast, is by far the most extensively studied model of a eukaryote because although it is one of the simplest eukaryotes, its basic cellular processes resemble those of higher organisms. In addition, yeast is a commercially valuable organism for ethanol production. Since the yeast data can be extrapolated to the important aspects of higher organisms, many researchers have studied yeast metabolism under various conditions. In this report, we analyzed and compared metabolites of Saccharomyces cerevisiae under salt and pH stresses of various strengths by using two-dimensional NMR spectroscopy. A total of 31 metabolites were identified for most of the samples. The levels of many identified metabolites showed gradual or drastic increases or decreases depending on the severity of the stresses involved. The statistical analysis produced a holistic outline: pH stresses were clustered together, but salt stresses were spread out depending on the severity. This work could provide a link between the metabolite profiles and mRNA or protein profiles under representative and well studied stress conditions

2D electron density profile measurement in tokamak by laser-accelerated ion-beam probe.

Science.gov (United States)

Chen, Y H; Yang, X Y; Lin, C; Wang, L; Xu, M; Wang, X G; Xiao, C J

2014-11-01

A new concept of Heavy Ion Beam Probe (HIBP) diagnostic has been proposed, of which the key is to replace the electrostatic accelerator of traditional HIBP by a laser-driven ion accelerator. Due to the large energy spread of ions, the laser-accelerated HIBP can measure the two-dimensional (2D) electron density profile of tokamak plasma. In a preliminary simulation, a 2D density profile was reconstructed with a spatial resolution of about 2 cm, and with the error below 15% in the core region. Diagnostics of 2D density fluctuation is also discussed.

Simulation calculation for the energy deposition profile and the transmission fraction of intense pulsed electron beam at various incident angles

International Nuclear Information System (INIS)

Yang Hailiang; Qiu Aici; Zhang Jiasheng; Huang Jianjun; Sun Jianfeng

2002-01-01

The incident angles have a heavy effect on the intense pulsed electron beam energy deposition profile, energy deposition fraction and beam current transmission fraction in material. The author presents electron beam energy deposition profile and energy deposition fraction versus electron energy (0.5-2.0 MeV), at various incident angles for three aluminum targets of various thickness via theoretical calculation. The intense pulsed electron beam current transmission fractions versus electron energy (0.4-1.4 MeV) at various incident angles for three thickness of carbon targets were also theoretically calculated. The calculation results indicate that the deposition energy in unit mass of material surface layer increase with the rise of electron beam incident angle, and electron beam with low incident angle (closer to normal incident angle) penetrates deeper into the target material. The electron beams deposit more energy in unit mass of material surface layer at 60 degree-70 degree incident angle

Clozapine response and plasma catecholamines and their metabolites.

Science.gov (United States)

Green, A I; Alam, M Y; Sobieraj, J T; Pappalardo, K M; Waternaux, C; Salzman, C; Schatzberg, A F; Schildkraut, J J

1993-02-01

The atypical neuroleptic clozapine has an unusual profile of clinical effects and a distinctive spectrum of pharmacological actions. Plasma measures of catecholamines and their metabolites have been used in the past to study the action of typical neuroleptics. We obtained longitudinal assessments of plasma measures of dopamine (pDA), norepinephrine (pNE), and their metabolites, homovanillic acid (pHVA) and 3-methoxy-4-hydroxyphenylglycol (pMHPG), in eight treatment-resistant or treatment-intolerant schizophrenic patients who were treated with clozapine for 12 weeks following a prolonged drug-washout period. Our findings from the study of these eight patients suggest the following: Plasma levels of HVA and possibly NE derived from the neuroleptic-free baseline period may predict response to clozapine; plasma levels of HVA and MHPG decrease during the initial weeks of treatment in responders but not in nonresponders; and plasma levels of DA and NE increase in both responders and nonresponders to clozapine.

Characterization of differential cocaine metabolism in mouse and rat through metabolomics-guided metabolite profiling.

Science.gov (United States)

Yao, Dan; Shi, Xiaolei; Wang, Lei; Gosnell, Blake A; Chen, Chi

2013-01-01

Rodent animal models have been widely used for studying neurologic and toxicological events associated with cocaine abuse. It is known that the mouse is more susceptible to cocaine-induced hepatotoxicity (CIH) than the rat. However, the causes behind this species-dependent sensitivity to cocaine have not been elucidated. In this study, cocaine metabolism in the mouse and rat was characterized through LC-MS-based metabolomic analysis of urine samples and were further compared through calculating the relative abundance of individual cocaine metabolites. The results showed that the levels of benzoylecgonine, a major cocaine metabolite from ester hydrolysis, were comparable in the urine from the mice and rats treated with the same dose of cocaine. However, the levels of the cocaine metabolites from oxidative metabolism, such as N-hydroxybenzoylnorecgonine and hydroxybenzoylecgonine, differed dramatically between the two species, indicating species-dependent cocaine metabolism. Subsequent structural analysis through accurate mass analysis and LC-MS/MS fragmentation revealed that N-oxidation reactions, including N-demethylation and N-hydroxylation, are preferred metabolic routes in the mouse, while extensive aryl hydroxylation reactions occur in the rat. Through stable isotope tracing and in vitro enzyme reactions, a mouse-specific α-glucoside of N-hydroxybenzoylnorecgonine and a group of aryl hydroxy glucuronides high in the rat were identified and structurally elucidated. The differences in the in vivo oxidative metabolism of cocaine between the two rodent species were confirmed by the in vitro microsomal incubations. Chemical inhibition of P450 enzymes further revealed that different P450-mediated oxidative reactions in the ecgonine and benzoic acid moieties of cocaine contribute to the species-dependent biotransformation of cocaine.

The improved DGR analytical model of electron density height profile and total electron content in the ionosphere

OpenAIRE

Radicella, S. M.; Zhang, M. L.

1995-01-01

Tests of the analytical model of the electron density profile originally proposed by G, Di Giovanni and S.M. Radicella (DGR model) have shown the need to introduce improvements in order to obtain a model able to reproduce the ionosphere in a larger spectrum of geophysical and time conditions. The present paper reviews the steps toward such progress and presents the final formulation of the model. It gives also a brief re- view of tests of the improved model done by different authors.

Measurements of electron density and temperature profiles in a gas blanket experiment

International Nuclear Information System (INIS)

Kuthy, A.

1979-02-01

Radial profiles of electron density, temperature and H sub(β) intensity are presented for the rotating plasma device F-1. The hydrogen filling pressure, the average magnetic field strength at the midplane, and the power input to the discharge have been varied in the ranges 10-100 mTorr, 0.25-0.5 Tesla, and 0.1 to 1.5 MW, respectively. These experiments have been performed with the main purpose of studying the gas blanket (cold-mantle) state of the plasma. It is shown, that a simple spectroscopic method can be used to derive the radial distribution of the electron temperature in such plasmas. The observed peak temperatures and densities are in agreement with earlier theoretical estimates. (author)

Protein and metabolite composition of xylem sap from field-grown soybeans (Glycine max).

Science.gov (United States)

Krishnan, Hari B; Natarajan, Savithiry S; Bennett, John O; Sicher, Richard C

2011-05-01

The xylem, in addition to transporting water, nutrients and metabolites, is also involved in long-distance signaling in response to pathogens, symbionts and environmental stresses. Xylem sap has been shown to contain a number of proteins including metabolic enzymes, stress-related proteins, signal transduction proteins and putative transcription factors. Previous studies on xylem sap have mostly utilized plants grown in controlled environmental chambers. However, plants in the field are subjected to high light and to environmental stress that is not normally found in growth chambers. In this study, we have examined the protein and metabolite composition of xylem sap from field-grown cultivated soybean plants. One-dimensional gel electrophoresis of xylem sap from determinate, indeterminate, nodulating and non-nodulating soybean cultivars revealed similar protein profiles consisting of about 8-10 prominent polypeptides. Two-dimensional gel electrophoresis of soybean xylem sap resulted in the visualization of about 60 distinct protein spots. A total of 38 protein spots were identified using MALDI-TOF MS and LC-MS/MS. The most abundant proteins present in the xylem sap were identified as 31 and 28 kDa vegetative storage proteins. In addition, several proteins that are conserved among different plant species were also identified. Diurnal changes in the metabolite profile of xylem sap collected during a 24-h cycle revealed that asparagine and aspartate were the two predominant amino acids irrespective of the time collected. Pinitol (D-3-O-methyl-chiro-inositol) was the most abundant carbohydrate present. The possible roles of xylem sap proteins and metabolites as nutrient reserves for sink tissue and as an indicator of biotic stress are also discussed.

Construction of a high resolution electron beam profile monitor

International Nuclear Information System (INIS)

Norem, J.; Dawson, J.; Haberichter, W.; Novak, W.; Reed, L.; Yang, X.F.

1993-01-01

Bremsstrahlung from an electron beam on a heavy target can be used to image the beam profile using collimators and slits. The limiting resolution using this system is determined by Fresnel diffraction, and is ∼ √(λd/2), where λ is the photon wavelength and d is determined by the linear dimensions of the system. For linear colliders this resolution could be a few nm. The highest resolution requires detectors which see only high energy, (small λ), photons, and this is accomplished by converting photons to pairs, and detecting Cherenkov light in a nearly forward angle with a CCD detector or streak camera. Tests are planned at the Argonne APS and SLAC FFTB

Identification, quantification, and relative concentrations of carotenoids and their metabolites in human milk and serum.

Science.gov (United States)

Khachik, F; Spangler, C J; Smith, J C; Canfield, L M; Steck, A; Pfander, H

1997-05-15

Thirty-four carotenoids, including 13 geometrical isomers and eight metabolites, in breast milk and serum of three lactating mothers have been separated, identified, quantified, and compared by high-performance liquid chromatography (HPLC)-photodiode array (PDA) detection-mass spectrometry (MS). Among the metabolites were two oxidation products of lycopene and four of lutein/ zeaxanthin. In addition, two metabolites of lutein, formed as a result of dehydration of this dihydroxycarotenoid under acidic conditions similar to those of the stomach, have also been identified in plasma and breast milk. The oxidative metabolites of lycopene with a novel five-membered-ring end group have been identified as epimeric 2,6-cyclolycopene-1,5-diols by comparison of their HPLC-UV/visible-MS profiles with those of fully characterized (1H- and 13C-NMR spectroscopy) synthetic compounds. The HPLC procedures employed also detected vitamin A, two forms of vitamin E (gamma- and alpha-tocopherol), and two non-carotenoid food components, i.e., piperine and caffeine, in serum and breast milk.

Impact of nutrient excess and endothelial nitric oxide synthase on the plasma metabolite profile in mice

Directory of Open Access Journals (Sweden)

Brian E Sansbury

2014-11-01

Full Text Available An increase in calorie consumption is associated with the recent rise in obesity prevalence. However, our current understanding of the effects of nutrient excess on major metabolic pathways appears insufficient to develop safe and effective metabolic interventions to prevent obesity. Hence, we sought to identify systemic metabolic changes caused by nutrient excess and to determine how endothelial nitric oxide synthase (eNOS—which has anti-obesogenic properties—affects systemic metabolism by measuring plasma metabolites. Wild-type (WT and eNOS transgenic (eNOS-TG mice were placed on low fat or high fat diets for six weeks, and plasma metabolites were measured using an unbiased metabolomic approach. High fat feeding in WT mice led to significant increases in fat mass, which was associated with significantly lower plasma levels of 1,5-anhydroglucitol, lysophospholipids, 3-dehydrocarnitine, and bile acids, as well as branched chain amino acids (BCAAs and their metabolites. Plasma levels of several lipids including sphingomyelins, stearoylcarnitine, dihomo-linoleate and metabolites associated with oxidative stress were increased by high fat diet. In comparison with low fat-fed WT mice, eNOS-TG mice showed lower levels of several free fatty acids, but in contrast, the levels of bile acids, amino acids, and BCAA catabolites were increased. When placed on a high fat diet, eNOS overexpressing mice showed remarkably higher levels of plasma bile acids and elevated levels of plasma BCAAs and their catabolites compared with WT mice. Treatment with GW4064, an inhibitor of bile acid synthesis, decreased plasma bile acid levels but was not sufficient to reverse the anti-obesogenic effects of eNOS overexpression. These findings reveal unique metabolic changes in response to high fat diet and eNOS overexpression and suggest that the anti-obesity effects of eNOS are likely independent of changes in the bile acid pool.