A Computational Investigation of the Oxidative Deboronation of BoroGlycine, H2N–CH2–B(OH)2, Using H2O and H2O2

PubMed Central

Larkin, Joseph D.; Markham, George D.; Milkevitch, Matt; Brooks, Bernard R.; Bock, Charles W.

2014-01-01

We report results from a computational investigation of the oxidative deboronation of BoroGlycine, H2N–CH2–B(OH)2, using H2O and H2O2 as the reactive oxygen species (ROS) to yield aminomethanol, H2N–CH2–OH; these results complement our study on the protodeboronation of BoroGlycine to produce methylamine, H2N–CH3 (Larkin et al. J. Phys. Chem. A, 111, 6489–6500, 2007). Second-order Møller-Plesset (MP2) perturbation theory with Dunning-Woon correlation-consistent (cc) basis sets were used for the calculations with comparisons made to results from Density Functional Theory (DFT) at the PBE1PBE/6-311++G(d,p)(cc-pVDZ) levels. The effects of a bulk aqueous environment were also incorporated into the calculations employing PCM and CPCM methodology. Using H2O as the ROS, the reaction H2O + H2N–CH2–B(OH)2 → H2N–CH2–OH + H–B(OH)2 was calculated to be endothermic, the value of ΔH2980 was +12.0 kcal/mol at the MP2(FC)/cc-pVTZ computational level in vacuo and +13.7 kcal/mol in PCM aqueous media; the corresponding value for the activation barrier, ΔH‡, was +94.3 kcal/mol relative to the separated reactants in vacuo and +89.9 kcal/mol in PCM aqueous media. In contrast, the reaction H2O2 + H2N–CH2–B(OH)2 → H2N–CH2–OH + B(OH)3 was calculated to be highly exothermic with a ΔH2980 value of −100.9 kcal/mol at the MP2(FC)/cc-pVTZ computational level in vacuo and −99.6 kcal/mol in CPCM aqueous media; the highest-energy transition state for the multi-step process associated with this reaction involved the rearrangement of H2N–CH2–B(OH)(OOH) to H2N–CH2–O–B(OH)2 with a ΔH‡ value of +23.2 kcal/mol in vacuo relative to the separated reactants. These computational results for BoroGlycine are in accord with the experimental observations for the deboronation of the FDA approved anti-cancer drug Bortezomib (Velcade™, PS-341) where it was found to be the principle deactivation pathway. (Labutti et al. Chem. Res. Toxicol., 19, 539–546

77 FR 60040 - Wage Methodology for the Temporary Non-Agricultural Employment H-2B Program; Delay of Effective Date

Federal Register 2010, 2011, 2012, 2013, 2014

2012-10-02

... Wage Rule revised the methodology by which the Department calculates the prevailing wages to be paid to... the Department calculates the prevailing wages to be paid to H-2B workers and United States (U.S... effect, it will supersede and make null the prevailing wage provisions at 20 CFR 655.10(b) of the...

Methodological Synthesis in Quantitative L2 Research: A Review of Reviews and a Case Study of Exploratory Factor Analysis

ERIC Educational Resources Information Center

Plonsky, Luke; Gonulal, Talip

2015-01-01

Research synthesis and meta-analysis provide a pathway to bring together findings in a given domain with greater systematicity, objectivity, and transparency than traditional reviews. The same techniques and corresponding benefits can be and have been applied to examine methodological practices in second language (L2) research (e.g., Plonsky,…

Regional Shelter Analysis Methodology

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dillon, Michael B.; Dennison, Deborah; Kane, Jave

2015-08-01

The fallout from a nuclear explosion has the potential to injure or kill 100,000 or more people through exposure to external gamma (fallout) radiation. Existing buildings can reduce radiation exposure by placing material between fallout particles and exposed people. Lawrence Livermore National Laboratory was tasked with developing an operationally feasible methodology that could improve fallout casualty estimates. The methodology, called a Regional Shelter Analysis, combines the fallout protection that existing buildings provide civilian populations with the distribution of people in various locations. The Regional Shelter Analysis method allows the consideration of (a) multiple building types and locations within buildings, (b)more » country specific estimates, (c) population posture (e.g., unwarned vs. minimally warned), and (d) the time of day (e.g., night vs. day). The protection estimates can be combined with fallout predictions (or measurements) to (a) provide a more accurate assessment of exposure and injury and (b) evaluate the effectiveness of various casualty mitigation strategies. This report describes the Regional Shelter Analysis methodology, highlights key operational aspects (including demonstrating that the methodology is compatible with current tools), illustrates how to implement the methodology, and provides suggestions for future work.« less

Phylogenetic Diversity and Genotypical Complexity of H9N2 Influenza A Viruses Revealed by Genomic Sequence Analysis

PubMed Central

Dong, Guoying; Luo, Jing; Zhang, Hong; Wang, Chengmin; Duan, Mingxing; Deliberto, Thomas Jude; Nolte, Dale Louis; Ji, Guangju; He, Hongxuan

2011-01-01

H9N2 influenza A viruses have become established worldwide in terrestrial poultry and wild birds, and are occasionally transmitted to mammals including humans and pigs. To comprehensively elucidate the genetic and evolutionary characteristics of H9N2 influenza viruses, we performed a large-scale sequence analysis of 571 viral genomes from the NCBI Influenza Virus Resource Database, representing the spectrum of H9N2 influenza viruses isolated from 1966 to 2009. Our study provides a panoramic framework for better understanding the genesis and evolution of H9N2 influenza viruses, and for describing the history of H9N2 viruses circulating in diverse hosts. Panorama phylogenetic analysis of the eight viral gene segments revealed the complexity and diversity of H9N2 influenza viruses. The 571 H9N2 viral genomes were classified into 74 separate lineages, which had marked host and geographical differences in phylogeny. Panorama genotypical analysis also revealed that H9N2 viruses include at least 98 genotypes, which were further divided according to their HA lineages into seven series (A–G). Phylogenetic analysis of the internal genes showed that H9N2 viruses are closely related to H3, H4, H5, H7, H10, and H14 subtype influenza viruses. Our results indicate that H9N2 viruses have undergone extensive reassortments to generate multiple reassortants and genotypes, suggesting that the continued circulation of multiple genotypical H9N2 viruses throughout the world in diverse hosts has the potential to cause future influenza outbreaks in poultry and epidemics in humans. We propose a nomenclature system for identifying and unifying all lineages and genotypes of H9N2 influenza viruses in order to facilitate international communication on the evolution, ecology and epidemiology of H9N2 influenza viruses. PMID:21386964

[Feasibility of prismatic correction of microesotropia using the measuring and correcting methodology by H.-J. Haase].

PubMed

Kromeier, M; Kommerell, G

2006-01-01

The "Measuring and Correcting Methodology after H.-J. Haase" is based on the assumption that a minute deviation from the orthovergence position (fixation disparity) indicates a difficulty to overcome a larger "vergence angle of rest". Objective recordings have, however, revealed that the subjective tests applied in the "Measuring and Correcting Methodology after H.-J. Haase" can mislead to the assumption of a fixation disparity, although both eyes are aligned exactly to the fixation point. How do patients with an inconspicuously small, yet objectively verified strabismus react to the "Measuring and Correcting Methodology by H.-J. Haase"? Eight patients with a microesotropia between 0.5 and 3 degrees were subjected to the "Measuring and Correcting Methodology after H.-J. Haase. In all 8 patients, the prisms determined with the Cross-, Pointer- and Rectangle Tests increased the angle of squint, without reaching a full correction: the original angle prevailed. In the Stereobalance Test, prisms did not reduce the 100 % preponderance of the non-squinting eye. The stereoscopic threshold was between 36 and 1170 arcsec in 7 out of the 8 subjects, and above 4000 arcsec in 1 subject. (1) In all 8 patients, prisms determined with the "Measuring and Correcting Methodology by H.-J. Haase" increased the angle of strabismus, without reaching bifoveal vision. This uniform result suggests that primary microesotropia cannot be corrected with the "Measuring and Correcting Methodology after H.-J. Haase" (2) A lacking contribution of the strabismic eye to the recognition of a lateral offset between stereo objects, as determined with the Stereobalance Test, does not imply a lack of binocular stereopsis.

Decision-problem state analysis methodology

NASA Technical Reports Server (NTRS)

Dieterly, D. L.

1980-01-01

A methodology for analyzing a decision-problem state is presented. The methodology is based on the analysis of an incident in terms of the set of decision-problem conditions encountered. By decomposing the events that preceded an unwanted outcome, such as an accident, into the set of decision-problem conditions that were resolved, a more comprehensive understanding is possible. All human-error accidents are not caused by faulty decision-problem resolutions, but it appears to be one of the major areas of accidents cited in the literature. A three-phase methodology is presented which accommodates a wide spectrum of events. It allows for a systems content analysis of the available data to establish: (1) the resolutions made, (2) alternatives not considered, (3) resolutions missed, and (4) possible conditions not considered. The product is a map of the decision-problem conditions that were encountered as well as a projected, assumed set of conditions that should have been considered. The application of this methodology introduces a systematic approach to decomposing the events that transpired prior to the accident. The initial emphasis is on decision and problem resolution. The technique allows for a standardized method of accident into a scenario which may used for review or the development of a training simulation.

Physical and chemical analysis of a Ni/H2 cell

NASA Technical Reports Server (NTRS)

Vaidyanathan, H.; Earl, M. W.; Kirkendall, T. D.

1991-01-01

A cycled aerospace nickel hydrogen (Ni/H2) cell was subjected to destructive physical analysis to determine the reason for a capacity loss after 5,967 cycles at 60 percent depth of discharge. The positive plates in the cell were analyzed in terms of chemical composition, active material utilization, charge efficiency, and thickness increase. The microstructure of a cross section of the positive plate was determined by backscattered electron image analysis. The results suggest that the capacity loss in the cell is caused by low charge acceptance and low active material utilization at the positive plate. The oxidized nickel species content of the positive plate increased due to corrosion of the nickel sintered skeleton. This appears to circumvent the orderly reaction of the active material. Microstructural analysis has indicated that a new phase of active material is formed with cycling.

Hydrogen Financial Analysis Scenario Tool (H2FAST). Web Tool User's Manual

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bush, B.; Penev, M.; Melaina, M.

The Hydrogen Financial Analysis Scenario Tool (H2FAST) provides a quick and convenient indepth financial analysis for hydrogen fueling stations. This manual describes how to use the H2FAST web tool, which is one of three H2FAST formats developed by the National Renewable Energy Laboratory (NREL). Although all of the formats are based on the same financial computations and conform to generally accepted accounting principles (FASAB 2014, Investopedia 2014), each format provides a different level of complexity and user interactivity.

Protein-Protein Förster Resonance Energy Transfer Analysis of Nucleosome Core Particles Containing H2A and H2A.Z

PubMed Central

Hoch, Duane A.; Stratton, Jessica J.; Gloss, Lisa M.

2007-01-01

A protein-protein Förster resonance energy transfer (FRET) system, employing probes at multiple positions, was designed to specifically monitor the dissociation of the H2A-H2B dimer from the nucleosome core particle (NCP). Tryptophan donors and Cys-AEDANS acceptors were chosen because, in comparison to fluorophores used in previous NCP FRET studies, they: 1) are smaller and less hydrophobic which should minimize perturbations of histone and NCP structure; and 2) have an R0 of 20 Å, which is much less than the dimensions of the NCP (~50 Å width and ~100 Å diameter). CD and FL equilibrium protein unfolding titrations indicate that the donor and acceptor moieties have minimal effects on the stability of the H2A-H2B dimer and (H3-H4)2 tetramer. NCPs containing the various FRET pairs were reconstituted with the 601 artificial positioning DNA sequence. Equilibrium NaCl-induced dissociation of the modified NCPs showed that the 601 sequence stabilized the NCP to dimer dissociation as compared to previous studies using weaker positioning sequences. This finding implies a significant role for the H2A-H2B dimers in determining the DNA sequence dependence of NCP stability. The free energy of dissociation determined from reversible and well-defined sigmoidal transitions revealed two distinct phases reflecting the dissociation of each H2A-H2B dimer, confirming cooperativity in dimer dissociation. While cooperativity in the association/dissociation of the H2A-H2B dimers has been suggested previously, these data allow its quantitative description. The protein-protein FRET system was then used to study the effects of the histone variant H2A.Z on NCP stability; previous studies have reported both destabilizing and stabilizing effects. Comparison of the H2A and H2A.Z FRET NCP dissociation transitions suggest a slight increase in stability but a significant increase in cooperativity for dimer dissociation from H2A.Z NCPs. Thus, the utility of this protein-protein FRET system to

H2@Scale Resource and Market Analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ruth, Mark

This presentation overviews progress to date on the H2@Scale resource and market analysis work. The work finds, for example, that hydrogen demand of 60 MMT/yr is possible when transportation and industry are considered; resources are available to meet that demand; using renewable resources would reduce emissions and fossil use by over 15%; further impacts are possible when considering synergistic benefits; additional analysis is underway to improve understanding of potential markets and synergistic impacts; and further analysis will be necessary to estimate impacts due to spatial characteristics, feedback effects in the economy, and inertia characteristics.

The TAED/H2O2/NaHCO3 system as an approach to low-temperature and near-neutral pH bleaching of cotton.

PubMed

Long, Xiaoxia; Xu, Changhai; Du, Jinmei; Fu, Shaohai

2013-06-05

A low-temperature and near-neutral pH bleaching system was conceived for cotton by incorporating TAED, H2O2 and NaHCO3. The TAED/H2O2/NaHCO3 system was investigated and optimized for bleaching of cotton using a central composite design (CCD) combined with response surface methodology (RSM). CCD experimental data were fitted to create a response surface quadratic model (RSQM) describing the degree of whiteness of bleached cotton fabric. Analysis of variance for the RSQM revealed that temperature was the most significant variable, followed by [TAED] and time, while [NaHCO3] was insignificant. An effective system was conducted by adding 5.75 g L(-1) TAED together with H2O2 and NaHCO3 at a molar ratio of 1:2.4:2.8 and applied to bleaching of cotton at 70 °C for 40 min. Compared to a commercial bleaching method, the TAED/H2O2/NaHCO3 system provided cotton with comparable degree of whiteness, slightly inferior water absorbency and acceptable dyeability, but had competitive advantage in protecting cotton from severe chemical damage in bleaching. Copyright © 2013 Elsevier Ltd. All rights reserved.

Ground validation of DPR precipitation rate over Italy using H-SAF validation methodology

NASA Astrophysics Data System (ADS)

Puca, Silvia; Petracca, Marco; Sebastianelli, Stefano; Vulpiani, Gianfranco

2017-04-01

The H-SAF project (Satellite Application Facility on support to Operational Hydrology and Water Management, funded by EUMETSAT) is aimed at retrieving key hydrological parameters such as precipitation, soil moisture and snow cover. Within the H-SAF consortium, the Product Precipitation Validation Group (PPVG) evaluate the accuracy of instantaneous and accumulated precipitation products with respect to ground radar and rain gauge data adopting the same methodology (using a Unique Common Code) throughout Europe. The adopted validation methodology can be summarized by the following few steps: (1) ground data (radar and rain gauge) quality control; (2) spatial interpolation of rain gauge measurements; (3) up-scaling of radar data to satellite native grid; (4) temporal comparison of satellite and ground-based precipitation products; and (5) production and evaluation of continuous and multi-categorical statistical scores for long time series and case studies. The statistical scores are evaluated taking into account the satellite product native grid. With the recent advent of the GPM era starting in march 2014, more new global precipitation products are available. The validation methodology developed in H-SAF can be easily applicable to different precipitation products. In this work, we have validated instantaneous precipitation data estimated from DPR (Dual-frequency Precipitation Radar) instrument onboard of the GPM-CO (Global Precipitation Measurement Core Observatory) satellite. In particular, we have analyzed the near surface and estimated precipitation fields collected in the 2A-Level for 3 different scans (NS, MS and HS). The Italian radar mosaic managed by the National Department of Civil Protection available operationally every 10 minutes is used as ground reference data. The results obtained highlight the capability of the DPR to identify properly the precipitation areas with higher accuracy in estimating the stratiform precipitation (especially for the HS). An

Different reaction of the core histones H2A and H2B to red laser irradiation

NASA Astrophysics Data System (ADS)

Brill, G. E.; Egorova, A. V.; Bugaeva, I. O.; Postnov, D. E.; Ushakova, O. V.

2017-03-01

Analysis of the influence of red laser irradiation on the processes of self-assembly of the core histones H2A and H2B was performed using a wedge dehydration method. Image-analysis of facies included their qualitative characteristics and calculation of quantitative parameters with subsequent statistical processing. It was established that linearly polarized red laser light (λ - 660 nm, 1 J/cm2) significantly modified the process of self-assembly of core histone H2B, whereas the structure of the facies of H2A histone changed to a lesser extent. Histones were used in the form of aqueous salt solutions. The effect of red light seems to result from the formation of singlet oxygen by direct laser excitation of molecular oxygen.

[Analysis of H2S/PH3/NH3/AsH3/Cl2 by Full-Spectral Flame Photometric Detector].

PubMed

Ding, Zhi-jun; Wang, Pu-hong; Li, Zhi-jun; Du, Bin; Guo, Lei; Yu, Jian-hua

2015-07-01

Flame photometric analysis technology has been proven to be a rapid and sensitive method for sulfur and phosphorus detection. It has been widely used in environmental inspections, pesticide detection, industrial and agricultural production. By improving the design of the traditional flame photometric detector, using grating and CCD sensor array as a photoelectric conversion device, the types of compounds that can be detected were expanded. Instead of a single point of characteristic spectral lines, full spectral information has been used for qualitative and quantitative analysis of H2S, PH3, NH3, AsH3 and Cl2. Combined with chemometric method, flame photometric analysis technology is expected to become an alternative fast, real-time on-site detection technology to simultaneously detect multiple toxic and harmful gases.

Protein-protein Förster resonance energy transfer analysis of nucleosome core particles containing H2A and H2A.Z.

PubMed

Hoch, Duane A; Stratton, Jessica J; Gloss, Lisa M

2007-08-24

A protein-protein Förster resonance energy transfer (FRET) system, employing probes at multiple positions, was designed to specifically monitor the dissociation of the H2A-H2B dimer from the nucleosome core particle (NCP). Tryptophan donors and Cys-AEDANS acceptors were chosen because, compared to previous NCP FRET fluorophores, they: (1) are smaller and less hydrophobic, which should minimize perturbations of histone and NCP structure; and (2) have an R0 of 20 A, which is much less than the dimensions of the NCP (approximately 50 A width and approximately 100 A diameter). Equilibrium protein unfolding titrations indicate that the donor and acceptor moieties have minimal effects on the stability of the H2A-H2B dimer and (H3-H4)2 tetramer. NCPs containing the various FRET pairs were reconstituted with the 601 DNA positioning element. Equilibrium NaCl-induced dissociation of the modified NCPs showed that the 601 sequence stabilized the NCP to dimer dissociation relative to weaker positioning sequences. This finding implies a significant role for the H2A-H2B dimers in determining the DNA sequence dependence of NCP stability. The free energy of dissociation determined from reversible and well-defined sigmoidal transitions revealed two distinct phases reflecting the dissociation of individual H2A-H2B dimers, confirming cooperativity as suggested previously; these data allow quantitative description of the cooperativity. The FRET system was then used to study the effects of the histone variant H2A.Z on NCP stability; previous studies have reported both destabilizing and stabilizing effects. H2A.Z FRET NCP dissociation transitions suggest a slight increase in stability but a significant increase in cooperativity of the dimer dissociations. Thus, the utility of this protein-protein FRET system to monitor the effects of histone variants on NCP dynamics has been demonstrated, and the system appears equally well-suited for dissection of the kinetic processes of dimer

A Review of Citation Analysis Methodologies for Collection Management

ERIC Educational Resources Information Center

Hoffmann, Kristin; Doucette, Lise

2012-01-01

While there is a considerable body of literature that presents the results of citation analysis studies, most researchers do not provide enough detail in their methodology to reproduce the study, nor do they provide rationale for methodological decisions. In this paper, we review the methodologies used in 34 recent articles that present a…

Hexafluoroisopropanol mediated benign synthesis of 2H-pyrido[1,2-a]pyrimidin-2-ones by using a domino protocol.

PubMed

Alsharif, Zakeyah; Ali, Mohamad Akbar; Alkhattabi, Hessa; Jones, Derika; Delancey, Evan; Ravikumar, P C; Alam, Mohammad A

2017-12-21

Domino strategy has been used for the synthesis of 2H-pyrido[1,2-a]pyrimidin-2-ones. Four sequential reactions: aza-Michael addition, water elimination, intramolecular acyl substitution, and [1,3]-H shift were observed in this domino protocol. Hexafluoroisopropanol is used as a promotor and recyclable solvent in this cascade process. Availability of inexpensive 2-aminopyridines and wide variety of Michael acceptors such as commercially available acrylates and unactivated Baylis-Hillman adducts makes this methodology a huge reservoir of novel fused N-heterocycles as bioactive and potential therapeutic agents. The reaction mechanism has been proposed and rationalized by density functional theory calculation. Products are obtained up to 95% yield.

Hydrogen Financial Analysis Scenario Tool (H2FAST); NREL (National Renewable Energy Laboratory)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Melaina, Marc

This presentation describes the Hydrogen Financial Analysis Scenario Tool, H2FAST, and provides an overview of each of the three H2FAST formats: the H2FAST web tool, the H2FAST Excel spreadsheet, and the H2FAST Business Case Scenario (BCS) tool. Examples are presented to illustrate the types of questions that H2FAST can help answer.

A Laser Photoacoustic Analysis of Residual CO2 and H2O in Larch Stems

PubMed Central

Ageev, Boris; Ponomarev, Yurii; Sapozhnikova, Valeria; Savchuk, Dmitry

2014-01-01

Every so often, the results obtained from investigations into the effects of varying environmental conditions on the tree growth rate at the same sites and on the change in the carbon balance in plants, using traditional methods, are found to differ widely. We believe that the reason for the ambiguity of the data has to do with failure to account for the role of the residual CO2 (and H2O) in the tree wood exhibiting a climate response. In our earlier work, the results of a laser photoacoustic gas analysis of CO2 and H2O vacuum-desorbed from disc tree rings of evergreen conifer trees were presented. In this paper, laser photoacoustic measurements of tree ring gases in deciduous conifer trees and CO2 carbon isotope composition determined by means of a mass spectrometer are given. Conclusions are made regarding the response of annual larch CO2 disc tree ring distributions to climatic parameters (temperatures and precipitation). The data about the CO2 disc content for different sites are compared. PMID:25808838

Identifying items to assess methodological quality in physical therapy trials: a factor analysis.

PubMed

Armijo-Olivo, Susan; Cummings, Greta G; Fuentes, Jorge; Saltaji, Humam; Ha, Christine; Chisholm, Annabritt; Pasichnyk, Dion; Rogers, Todd

2014-09-01

Numerous tools and individual items have been proposed to assess the methodological quality of randomized controlled trials (RCTs). The frequency of use of these items varies according to health area, which suggests a lack of agreement regarding their relevance to trial quality or risk of bias. The objectives of this study were: (1) to identify the underlying component structure of items and (2) to determine relevant items to evaluate the quality and risk of bias of trials in physical therapy by using an exploratory factor analysis (EFA). A methodological research design was used, and an EFA was performed. Randomized controlled trials used for this study were randomly selected from searches of the Cochrane Database of Systematic Reviews. Two reviewers used 45 items gathered from 7 different quality tools to assess the methodological quality of the RCTs. An exploratory factor analysis was conducted using the principal axis factoring (PAF) method followed by varimax rotation. Principal axis factoring identified 34 items loaded on 9 common factors: (1) selection bias; (2) performance and detection bias; (3) eligibility, intervention details, and description of outcome measures; (4) psychometric properties of the main outcome; (5) contamination and adherence to treatment; (6) attrition bias; (7) data analysis; (8) sample size; and (9) control and placebo adequacy. Because of the exploratory nature of the results, a confirmatory factor analysis is needed to validate this model. To the authors' knowledge, this is the first factor analysis to explore the underlying component items used to evaluate the methodological quality or risk of bias of RCTs in physical therapy. The items and factors represent a starting point for evaluating the methodological quality and risk of bias in physical therapy trials. Empirical evidence of the association among these items with treatment effects and a confirmatory factor analysis of these results are needed to validate these items. �

FINDING A METHOD FOR THE MADNESS: A COMPARATIVE ANALYSIS OF STRATEGIC DESIGN METHODOLOGIES

DTIC Science & Technology

2017-06-01

FINDING A METHOD FOR THE MADNESS: A COMPARATIVE ANALYSIS OF STRATEGIC DESIGN METHODOLOGIES BY AMANDA DONNELLY A THESIS...work develops a comparative model for strategic design methodologies, focusing on the primary elements of vision, time, process, communication and...collaboration, and risk assessment. My analysis dissects and compares three potential design methodologies including, net assessment, scenarios and

A new synthetic approach to functionalize pyrimido[4,5-b]quinoline-2,4(1H,3H)-diones via a three-component one-pot reaction.

PubMed

Aknin, Karen; Desbène-Finck, Stéphanie; Helissey, Philippe; Giorgi-Renault, Sylviane

2010-02-01

Functionalized pyrimido[4,5-b]quinoline-2,4 (1H,3H)-diones were synthesized by a three-component one-pot reaction involving barbituric acid, aldehydes, and anilines. The use of commercially available anilines allowed the facile syntheses of pyrimido[4,5-b]quinolinediones substituted in all the positions on the benzene ring with electron donor or electron withdrawing groups. This straightforward method circumvents the preparation of unstable substituted 2-aminobenzaldehydes that limits the scope of previously described syntheses. Furthermore, access to the 5-substituted derivatives is now also possible starting from aliphatic or aromatic aldehydes. Our strategy and methodology offer significant and practical improvements over other methodologies.

Identifying Items to Assess Methodological Quality in Physical Therapy Trials: A Factor Analysis

PubMed Central

Cummings, Greta G.; Fuentes, Jorge; Saltaji, Humam; Ha, Christine; Chisholm, Annabritt; Pasichnyk, Dion; Rogers, Todd

2014-01-01

Background Numerous tools and individual items have been proposed to assess the methodological quality of randomized controlled trials (RCTs). The frequency of use of these items varies according to health area, which suggests a lack of agreement regarding their relevance to trial quality or risk of bias. Objective The objectives of this study were: (1) to identify the underlying component structure of items and (2) to determine relevant items to evaluate the quality and risk of bias of trials in physical therapy by using an exploratory factor analysis (EFA). Design A methodological research design was used, and an EFA was performed. Methods Randomized controlled trials used for this study were randomly selected from searches of the Cochrane Database of Systematic Reviews. Two reviewers used 45 items gathered from 7 different quality tools to assess the methodological quality of the RCTs. An exploratory factor analysis was conducted using the principal axis factoring (PAF) method followed by varimax rotation. Results Principal axis factoring identified 34 items loaded on 9 common factors: (1) selection bias; (2) performance and detection bias; (3) eligibility, intervention details, and description of outcome measures; (4) psychometric properties of the main outcome; (5) contamination and adherence to treatment; (6) attrition bias; (7) data analysis; (8) sample size; and (9) control and placebo adequacy. Limitation Because of the exploratory nature of the results, a confirmatory factor analysis is needed to validate this model. Conclusions To the authors' knowledge, this is the first factor analysis to explore the underlying component items used to evaluate the methodological quality or risk of bias of RCTs in physical therapy. The items and factors represent a starting point for evaluating the methodological quality and risk of bias in physical therapy trials. Empirical evidence of the association among these items with treatment effects and a confirmatory factor

Associations of Proton-Pump Inhibitors and H2 Receptor Antagonists with Chronic Kidney Disease: A Meta-Analysis.

PubMed

Wijarnpreecha, Karn; Thongprayoon, Charat; Chesdachai, Supavit; Panjawatanana, Panadeekarn; Ungprasert, Patompong; Cheungpasitporn, Wisit

2017-10-01

The aim of this meta-analysis was to assess the risks of chronic kidney disease (CKD) and/or end-stage kidney disease (ESRD) in patients who are taking proton-pump inhibitors (PPIs) and/or H2 receptor antagonists (H2RAs). Comprehensive literature review was conducted utilizing MEDLINE and EMBASE databases through April 2017 to identify all studies that investigated the risks of CKD or ESRD in patients taking PPIs/H2RAs versus those without PPIs/H2RAs. Pooled risk ratios (RR) and 95% confidence interval (CI) were calculated using a random-effect, generic inverse variance method of DerSimonian and Laird. The protocol for this study is registered with PROSPERO (International Prospective Register of Systematic Reviews; no. CRD42017067252). Five studies with 536,902 participants were patients were identified and included in the data analysis. When compared with non-PPIs users, the pooled risk ratio (RR) of CKD or ESRD in patients with PPI use was 1.33 (95% CI 1.18-1.51). Pre-specified subgroup analysis (stratified by CKD or ESRD status) demonstrated pooled RRs of 1.22 (95% CI 1.14-1.30) for association between PPI use and CKD and 1.88 (95% CI 1.71-2.06) for association between PPI use and ESRD, respectively. However, there was no association between the use of H2RAs and CKD with a pooled RR of 1.02 (95% CI 0.83-1.25). When compared with the use of H2RAs, the pooled RR of CKD in patients with PPI use was 1.29 (95% CI 1.22-1.36). Our study demonstrates statistically significant 1.3-fold increased risks of CKD and ESRD in patients using PPIs, but not in patients using H2RAs.

Topology-energy relationships and lowest energy configurations for pentagonal dodecahedral (H2O)20X clusters, X=empty, H2O, NH3, H3O+: The importance of O-topology

NASA Astrophysics Data System (ADS)

Anick, David J.

2010-04-01

For (H2O)20X water clusters consisting of X enclosed by the 512 dodecahedral cage, X=empty, H2O, NH3, and H3O+, databases are made consisting of 55-82 isomers optimized via B3LYP/6-311++G∗∗. Correlations are explored between ground state electronic energy (Ee) or electronic energy plus zero point energy (Ee+ZPE) and the clusters' topology, defined as the set of directed H-bonds. Linear regression is done to identify topological features that correlate with cluster energy. For each X, variables are found that account for 99% of the variance in Ee and predict it with a rms error under 0.2 kcal/mol. The method of analysis emphasizes the importance of an intermediate level of structure, the "O-topology," consisting of O-types and a list of O pairs that are bonded but omitting H-bond directions, as a device to organize the databases and reduce the number of structures one needs to consider. Relevant variables include three parameters, which count the number of H-bonds having particular donor and acceptor types; |M|2, where M is the cluster's vector dipole moment; and the projection of M onto the symmetry axis of X. Scatter diagrams for Ee or Ee+ZPE versus |M| show that clusters fall naturally into "families" defined by the values of certain discrete parameters, the "major parameters," for each X. Combining "family" analysis and O-topologies, a small group of clusters is identified for each X that are candidates to be the global minimum, and the minimum is determined. For X=H3O+, one cluster with central hydronium lies just 2.08 kcal/mol above the lowest isomer with surface hydronium. Implications of the methodology for dodecahedral (H2O)20(NH4+) and (H2O)20(NH4+)(OH-) are discussed, and new lower energy isomers are found. For MP2/TZVP, the lowest-energy (H2O)20(NH4+) isomer features a trifurcated H-bond. The results suggest a much more efficient and comprehensive way of seeking low-energy water cluster geometries that may have wide applicability.

Topology-energy relationships and lowest energy configurations for pentagonal dodecahedral (H2O)20X clusters, X = empty, H2O, NH3, H3O+: the importance of O-topology.

PubMed

Anick, David J

2010-04-28

For (H(2)O)(20)X water clusters consisting of X enclosed by the 5(12) dodecahedral cage, X = empty, H(2)O, NH(3), and H(3)O(+), databases are made consisting of 55-82 isomers optimized via B3LYP/6-311++G(**). Correlations are explored between ground state electronic energy (Ee) or electronic energy plus zero point energy (Ee+ZPE) and the clusters' topology, defined as the set of directed H-bonds. Linear regression is done to identify topological features that correlate with cluster energy. For each X, variables are found that account for 99% of the variance in Ee and predict it with a rms error under 0.2 kcal/mol. The method of analysis emphasizes the importance of an intermediate level of structure, the "O-topology," consisting of O-types and a list of O pairs that are bonded but omitting H-bond directions, as a device to organize the databases and reduce the number of structures one needs to consider. Relevant variables include three parameters, which count the number of H-bonds having particular donor and acceptor types; absolute value(M)(2), where M is the cluster's vector dipole moment; and the projection of M onto the symmetry axis of X. Scatter diagrams for Ee or Ee+ZPE versus absolute value(M) show that clusters fall naturally into "families" defined by the values of certain discrete parameters, the "major parameters," for each X. Combining "family" analysis and O-topologies, a small group of clusters is identified for each X that are candidates to be the global minimum, and the minimum is determined. For X = H(3)O(+), one cluster with central hydronium lies just 2.08 kcal/mol above the lowest isomer with surface hydronium. Implications of the methodology for dodecahedral (H(2)O)(20)(NH(4)(+)) and (H(2)O)(20)(NH(4)(+))(OH(-)) are discussed, and new lower energy isomers are found. For MP2/TZVP, the lowest-energy (H(2)O)(20)(NH(4)(+)) isomer features a trifurcated H-bond. The results suggest a much more efficient and comprehensive way of seeking low

[Pb(H2O)]2+ and [Pb(OH)]+: four-component density functional theory calculations, correlated scalar relativistic constrained-space orbital variation energy decompositions, and topological analysis.

PubMed

Gourlaouen, Christophe; Piquemal, Jean-Philip; Parisel, Olivier

2006-05-07

Within the scope of studying the molecular implications of the Pb(2+) cation in environmental and polluting processes, this paper reports Hartree-Fock and density functional theory (B3LYP) four-component relativistic calculations using an all-electron basis set applied to [Pb(H(2)O)](2+) and [Pb(OH)](+), two complexes expected to be found in the terrestrial atmosphere. It is shown that full-relativistic calculations validate the use of scalar relativistic approaches within the framework of density functional theory. [Pb(H(2)O)](2+) is found C(2v) at any level of calculations whereas [Pb(OH)](+) can be found bent or linear depending of the computational methodology used. When C(s) is found the barrier to inversion through the C(infinityv) structure is very low, and can be overcome at high enough temperature, making the molecule floppy. In order to get a better understanding of the bonding occurring between the Pb(2+) cation and the H(2)O and OH(-) ligands, natural bond orbital and atoms-in-molecule calculations have been performed. These approaches are supplemented by a topological analysis of the electron localization function. Finally, the description of these complexes is refined using constrained-space orbital variation complexation energy decompositions.

Crystal Structures and Thermal Properties of Two Transition-Metal Compounds {[Ni(DNI)2(H2O)3][Ni(DNI)2 (H2O)4]}·6H2O and Pb(DNI)2(H2O)4 (DNI = 2,4-Dinitroimidazolate)

PubMed Central

Zhang, Guo-Fang; Cai, Mei-Yu; Jing, Ping; He, Chong; Li, Ping; Zhao, Feng-Qi; Li, Ji-Zhen; Fan, Xue-Zhong; Ng, Seik Weng

2010-01-01

Two transition-metal compounds derived from 2,4-dinitroimidazole, {[Ni(DNI)2(H2O)3][Ni(DNI)2 (H2O)4]}·6H2O, 1, and Pb(DNI)2(H2O)4, 2, were characterized by elemental analysis, FT-IR, TG-DSC and X-ray single-crystal diffraction analysis. Crystal data for 1: monoclinic, space group C2/c, a = 26.826(3), b = 7.7199(10), c = 18.579(2) Å, β = 111.241(2)° and Z = 4; 2: monoclinic, space group C2/c, a = 6.5347(6), b = 17.1727(17), c = 14.1011(14) Å, β = 97.7248(10) and Z = 4. Compound 1 contains two isolated nickel centers in its structure, one being six-coordinate and another five-coordinate. The structure of 2 contains a lead (II) center surrounded by two chelating DNI ligands and four water molecules in distorted square-antiprism geometry. The abundant hydrogen bonds in two compounds link the molecules into three-dimensional network and stabilize the molecules. The TG-DSC analysis reveals that the first step is the loss of water molecules and the final residue is the corresponding metal oxides and carbon. PMID:20526419

Reorganization of Damaged Chromatin by the Exchange of Histone Variant H2A.Z-2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nishibuchi, Ikuno; Department of Radiation Oncology, Graduate School of Biomedical and Health Sciences, Hiroshima University, Hiroshima; Department of Radiation Oncology, Hiroshima Prefectural Hospital, Hiroshima

2014-07-15

Purpose: The reorganization of damaged chromatin plays an important role in the regulation of the DNA damage response. A recent study revealed the presence of 2 vertebrate H2A.Z isoforms, H2A.Z-1 and H2A.Z-2. However, the roles of the vertebrate H2A.Z isoforms are still unclear. Thus, in this study we examined the roles of the vertebrate H2A.Z isoforms in chromatin reorganization after the induction of DNA double-strand breaks (DSBs). Methods and Materials: To examine the dynamics of H2A.Z isoforms at damaged sites, we constructed GM0637 cells stably expressing each of the green fluorescent protein (GFP)-labeled H2A.Z isoforms, and performed fluorescence recovery after photobleaching (FRAP)more » analysis and inverted FRAP analysis in combination with microirradiation. Immunofluorescence staining using an anti-RAD51 antibody was performed to study the kinetics of RAD51 foci formation after 2-Gy irradiation of wild-type (WT), H2A.Z-1- and H2A.Z-2-deficient DT40 cells. Colony-forming assays were also performed to compare the survival rates of WT, H2A.Z-1-, and H2A.Z-2-deficient DT40 cells with control, and H2A.Z-1- and H2A.Z-2-depleted U2OS cells after irradiation. Results: FRAP analysis revealed that H2A.Z-2 was incorporated into damaged chromatin just after the induction of DSBs, whereas H2A.Z-1 remained essentially unchanged. Inverted FRAP analysis showed that H2A.Z-2 was released from damaged chromatin. These findings indicated that H2A.Z-2 was exchanged at DSB sites immediately after the induction of DSBs. RAD51 focus formation after ionizing irradiation was disturbed in H2A.Z-2-deficient DT40 cells but not in H2A.Z-1-deficient cells. The survival rate of H2A.Z-2-deficient cells after irradiation was lower than those of WT and H2A.Z-1- DT40 cells. Similar to DT40 cells, H2A.Z-2-depleted U2OS cells were also radiation-sensitive compared to control and H2A.Z-1-depleted cells. Conclusions: We found that vertebrate H2A.Z-2 is involved in the regulation of

Immunohistochemical analysis of expression and allelotype of mismatch repair genes (hMLH1 and hMSH2) in bladder cancer

PubMed Central

Kassem, H Sh; Varley, J M; Hamam, S M; Margison, G P

2001-01-01

Mutation of human homologues of DNA mismatch repair (MMR) genes in tumours has been shown to be associated with the phenomenon of microsatellite instability (MSI). Several studies have reported the occurrence of MSI in bladder cancer, but evidence of involvement of MMR genes in the pathogenesis of this cancer is still unclear. We therefore utilized quantitative immunohistochemical (IHC) image analysis and PCR-based allelotype analysis to determine hMLH1 and hMSH2 genes alteration in a cohort of Egyptian bladder cancer samples. IHC analysis of 24 TCC and 12 SCC revealed marked- intra and intertumour heterogeneity in the levels of expression of the two MMR proteins. One TCC lost MLH1 expression and one lost MSH2, (1/24, 4%), and one SCC lost MSH2 (1/12, 8%). A large proportion of analysed tumours revealed a percentage positivity of less than 50% for MLH1 and MSH2 expression (44% and 69%, respectively). Complete loss of heterozygosity in three dinucleotide repeats lying within, or in close proximity to, hMLH1 and hMSH2 was rare (2/57, (4%) for MLH1; and 1/55, (2%) for MSH2), however allelic imbalance was detected in 11/57 (hMLH1) and 10/55 (hMSH2) at any of the informative microsatellite loci. These alterations in structure and expression of DNA MMR genes suggest their possible involvement in the tumorigenesis and/or progression of bladder cancer. © 2001 Cancer Research Campaign http://www.bjcancer.com PMID:11161395

The H2A.Z/H2B dimer is unstable compared to the dimer containing the major H2A isoform.

PubMed

Placek, Brandon J; Harrison, L Nicole; Villers, Brooke M; Gloss, Lisa M

2005-02-01

The nucleosome, the basic fundamental repeating unit of chromatin, contains two H2A/H2B dimers and an H3/H4 tetramer. Modulation of the structure and dynamics of the nucleosome is an important regulation mechanism of DNA-based chemistries in the eukaryotic cell, such as transcription and replication. One means of altering the properties of the nucleosome is by incorporation of histone variants. To provide insights into how histone variants may impact the thermodynamics of the nucleosome, the stability of the heterodimer between the H2A.Z variant and H2B was determined by urea-induced denaturation, monitored by far-UV circular dichroism, intrinsic Tyr fluorescence intensity, and anisotropy. In the absence of stabilizing agents, the H2A.Z/H2B dimer is only partially folded. The stabilizing cosolute, trimethylamine-N-oxide (TMAO) was used to promote folding of the unstable heterodimer. The equilibrium stability of the H2A.Z/H2B dimer is compared to that of the H2A/H2B dimer. The equilibrium folding of both histone dimers is highly reversible and best described by a two-state model, with no detectable equilibrium intermediates populated. The free energies of unfolding, in the absence of denaturant, of H2A.Z/H2B and H2A/H2B are 7.3 kcal mol(-1) and 15.5 kcal mol(-1), respectively, in 1 M TMAO. The H2A.Z/H2B dimer is the least stable histone fold characterized to date, while H2A/H2B appears to be the most stable. It is speculated that this difference in stability may contribute to the different biophysical properties of nucleosomes containing the major H2A and the H2A.Z variant.

Optimization of pH, temperature and CaCl2 concentrations for Ricotta cheese production from Buffalo cheese whey using Response Surface Methodology.

PubMed

Rashid, Abdul Ahid; Huma, Nuzhat; Zahoor, Tahir; Asgher, Muhammad

2017-02-01

The recovery of milk constituents from cheese whey is affected by various processing conditions followed during production of Ricotta cheese. The objective of the present investigation was to optimize the temperature (60-90 °C), pH (3-7) and CaCl2 concentration (2·0-6·0 mm) for maximum yield/recovery of milk constituents. The research work was carried out in two phases. In 1st phase, the influence of these processing conditions was evaluated through 20 experiments formulated by central composite design (CCD) keeping the yield as response factor. The results obtained from these experiments were used to optimize processing conditions for maximum yield using response surface methodology (RSM). The three best combinations of processing conditions (90 °C, pH 7, CaCl2 6 mm), (100 °C, pH 5, CaCl2 4 mm) and (75 °C, pH 8·4, CaCl2 4 mm) were exploited in the next phase for Ricotta cheese production from a mixture of Buffalo cheese whey and skim milk (9 : 1) to determine the influence of optimized conditions on the cheese composition. Ricotta cheeses were analyzed for various physicochemical (moisture, fat, protein, lactose, total solids, pH and acidity indicated) parameters during storage of 60 d at 4 ± 2 °C after every 15 d interval. Ricotta cheese prepared at 90 °C, pH 7 and CaCl2 6 mm exhibited the highest cheese yield, proteins and total solids, while high fat content was recorded for cheese processed at 100 °C, pH 5 and 4 mm CaCl2 concentration. A significant storage-related increase in acidity and NPN was recorded for all cheese samples.

Outbreak of H3N2 influenza at a US military base in Djibouti during the H1N1 pandemic of 2009.

PubMed

Cosby, Michael T; Pimentel, Guillermo; Nevin, Remington L; Fouad Ahmed, Salwa; Klena, John D; Amir, Ehab; Younan, Mary; Browning, Robert; Sebeny, Peter J

2013-01-01

Influenza pandemics have significant operational impact on deployed military personnel working in areas throughout the world. The US Department of Defense global influenza-like illness (ILI) surveillance network serves an important role in establishing baseline trends and can be leveraged to respond to outbreaks of respiratory illness. We identified and characterized an operationally unique outbreak of H3N2 influenza at Camp Lemonnier, Djibouti occurring simultaneously with the H1N1 pandemic of 2009 [A(H1N1)pdm09]. Enhanced surveillance for ILI was conducted at Camp Lemonnier in response to local reports of a possible outbreak during the A(H1N1)pdm09 pandemic. Samples were collected from consenting patients presenting with ILI (utilizing a modified case definition) and who completed a case report form. Samples were cultured and analyzed using standard real-time reverse transcriptase PCR (rt-RT-PCR) methodology and sequenced genetic material was phylogenetically compared to other published strains. rt-RT-PCR and DNA sequencing revealed that 25 (78%) of the 32 clinical samples collected were seasonal H3N2 and only 2 (6%) were A(H1N1)pdm09 influenza. The highest incidence of H3N2 occurred during the month of May and 80% of these were active duty military personnel. Phylogenetic analysis revealed that sequenced H3N2 strains were genetically similar to 2009 strains from the United States of America, Australia, and South east Asia. This outbreak highlights challenges in the investigation of influenza among deployed military populations and corroborates the public health importance of maintaining surveillance systems for ILI that can be enhanced locally when needed.

Interpreting activity in H(2)O-H(2)SO(4) binary nucleation.

PubMed

Bein, Keith J; Wexler, Anthony S

2007-09-28

Sulfuric acid-water nucleation is thought to be a key atmospheric mechanism for forming new condensation nuclei. In earlier literature, measurements of sulfuric acid activity were interpreted as the total (monomer plus hydrate) concentration above solution. Due to recent reinterpretations, most literature values for H(2)SO(4) activity are thought to represent the number density of monomers. Based on this reinterpretation, the current work uses the most recent models of H(2)O-H(2)SO(4) binary nucleation along with perturbation analyses to predict a decrease in critical cluster mole fraction, increase in critical cluster diameter, and orders of magnitude decrease in nucleation rate. Nucleation rate parameterizations available in the literature, however, give opposite trends. To resolve these discrepancies, nucleation rates were calculated for both interpretations of H(2)SO(4) activity and directly compared to the available parameterizations as well as the perturbation analysis. Results were in excellent agreement with older parameterizations that assumed H(2)SO(4) activity represents the total concentration and duplicated the predicted trends from the perturbation analysis, but differed by orders of magnitude from more recent parameterizations that assume H(2)SO(4) activity represents only the monomer. Comparison with experimental measurements available in the literature revealed that the calculations of the current work assuming a(a) represents the total concentration are most frequently in agreement with observations.

What is the best bonding model of the (σ-H-BR) species bound to a transition metal? Bonding analysis in complexes [(H)2Cl(PMe3)2M(σ-H-BR)] (M = Fe, Ru, Os).

PubMed

Pandey, Krishna K

2012-03-21

Density Functional Theory calculations have been performed for the σ-hydroboryl complexes of iron, ruthenium and osmium [(H)(2)Cl(PMe(3))(2)M(σ-H-BR)] (M = Fe, Ru, Os; R = OMe, NMe(2), Ph) at the BP86/TZ2P/ZORA level of theory in order to understand the interactions between metal and HBR ligands. The calculated geometries of the complexes [(H)(2)Cl(PMe(3))(2)Ru(HBNMe(2))], [(H)(2)Cl(PMe(3))(2)Os(HBR)] (R = OMe, NMe(2)) are in excellent agreement with structurally characterized complexes [(H)(2)Cl(P(i)Pr(3))(2)Os(σ-H-BNMe(2))], [(H)(2)Cl(P(i)Pr(3))(2)Os{σ-H-BOCH(2)CH(2)OB(O(2)CH(2)CH(2))}] and [(H)(2)Cl(P(i)Pr(3))(2)Os(σ-H-BNMe(2))]. The longer calculated M-B bond distance in complex [(H)(2)Cl(PMe(3))(2)M(σ-H-BNMe(2))] are due to greater B-N π bonding and as a result, a weaker M-B π-back-bonding. The B-H2 bond distances reveal that (i) iron complexes contain bis(σ-borane) ligand, (ii) ruthenium complexes contain (σ-H-BR) ligands with a stretched B-H2 bond, and (iii) osmium complexes contain hydride (H2) and (σ-H-BR) ligands. The H-BR ligands in osmium complexes are a better trans-directing ligand than the Cl ligand. Values of interaction energy, electrostatic interaction, orbital interaction, and bond dissociation energy for interactions between ionic fragments are very large and may not be consistent with M-(σ-H-BR) bonding. The EDA as well as NBO and AIM analysis suggest that the best bonding model for the M-σ-H-BR interactions in the complexes [(H)(2)Cl(PMe(3))(2)M(σ-H-BR)] is the interaction between neutral fragments [(H)(2)Cl(PMe(3))(2)M] and [σ-H-BR]. This becomes evident from the calculated values for the orbital interactions. The electron configuration of the fragments which is shown for C in Fig. 1 experiences the smallest change upon the M-σ-H-BR bond formation. Since model C also requires the least amount of electronic excitation and geometry changes of all models given by the ΔE(prep) values, it is clearly the most appropriate choice of

Longitudinal meta-analysis of NIST pH Standard Reference Materials(®): a complement to pH key comparisons.

PubMed

Pratt, Kenneth W

2015-04-01

This meta-analysis assesses the long-term (up to 70 years) within-laboratory variation of the NIST pH Standard Reference Material® (SRM) tetroxalate, phthalate, phosphate, borate, and carbonate buffers. Values of ΔpH(S), the difference between the certified pH value, pH(S), of each SRM issue and the mean of all pH(S) values for the given SRM at that Celsius temperature, t, are graphed as a function of the SRM issue and t. In most cases, |ΔpH(S)| < 0.004. Deviations from the nominal base:acid amount (mole) ratio of a buffer yield t-independent, constant shifts in ΔpH(S). The mean ΔpH(S) characterizes such deviations. The corresponding mole fraction of impurity in the conjugate buffer component is generally <0.3 %. Changes in the equipment, personnel, materials, and methodology of the pH(S) measurement yield t-dependent variations. The standard deviation of ΔpH(S) characterizes such changes. Standard deviations of ΔpH(S) are generally 0.0015 or less. The results provide a long-term, single-institution complement to the time-specific, multi-institution results of pH key comparisons administered by the Consultative Committee for Metrology in Chemistry and Biology (CCQM).

Structural organization and mutational analysis of the human uncoupling protein-2 (hUCP2) gene.

PubMed

Tu, N; Chen, H; Winnikes, U; Reinert, I; Marmann, G; Pirke, K M; Lentes, K U

1999-01-01

Uncoupling proteins (UCPs) are mitochondrial membrane transporters which are involved in dissipating the proton electrochemical gradient thereby releasing stored energy as heat. This implies a major role of UCPs in energy metabolism and thermogenesis which when deregulated are key risk factors for the development of obesity and other eating disorders. From the three different human UCPs identified so far by gene cloning both UCP2 and UCP3 were mapped in close proximity (75-150 kb) to regions of human chromosome 11 (11q13) that have been linked to obesity and hyperinsulinaemia. At the amino acid level hUCP2 has about 55% identity to hUCP1 while hUCP3 is 71% identical to hUCP2. In this study we have deduced the genomic structure of the human UCP2 gene by PCR and direct sequence analysis. The hUCP2 gene spans over 8.7 kb distributed on 8 exons. The localization of the exon/intron boundaries within the coding region matches precisely that of the hUCP1 gene and is almost conserved in the recently discovered hUCP3 gene as well. The high degree of homology at the nucleotide level and the conservation of the exon /intron boundaries among the three UCP genes suggests that they may have evolved from a common ancestor or are the result from gene duplication events. Mutational analysis of the hUCP2 gene in a cohort of 172 children (aged 7 - 13) of Caucasian origin revealed a polymorphism in exon 4 (C to T transition at position 164 of the cDNA resulting in the substitution of an alanine by a valine at codon 55) and an insertion polymorphism in exon 8. The insertion polymorphism consists of a 45 bp repeat located 150 bp downstream of the stop codon in the 3'-UTR. The allele frequencies were 0.63 and 0.37 for the alanine and valine encoded alleles, respectively, and 0.71 versus 0.29 for the insertion polymorphism. The allele frequencies of both polymorphisms were not significantly elevated in a subgroup of 25 children characterized by low Resting Metabolic Rates (RMR). So far a

Full-dimensional, high-level ab initio potential energy surfaces for H{sub 2}(H{sub 2}O) and H{sub 2}(H{sub 2}O){sub 2} with application to hydrogen clathrate hydrates

DOE Office of Scientific and Technical Information (OSTI.GOV)

Homayoon, Zahra; Conte, Riccardo; Qu, Chen

2015-08-28

New, full-dimensional potential energy surfaces (PESs), obtained using precise least-squares fitting of high-level electronic energy databases, are reported for intrinsic H{sub 2}(H{sub 2}O) two-body and H{sub 2}(H{sub 2}O){sub 2} three-body potentials. The database for H{sub 2}(H{sub 2}O) consists of approximately 44 000 energies at the coupled cluster singles and doubles plus perturbative triples (CCSD(T))-F12a/haQZ (aug-cc-pVQZ for O and cc-pVQZ for H) level of theory, while the database for the three-body interaction consists of more than 36 000 energies at the CCSD(T)-F12a/haTZ (aug-cc-pVTZ for O, cc-pVTZ for H) level of theory. Two precise potentials are based on the invariant-polynomial technique and are comparedmore » to computationally faster ones obtained via “purified” symmetrization. All fits use reduced permutational symmetry appropriate for these non-covalent interactions. These intrinsic potentials are employed together with existing ones for H{sub 2}, H{sub 2}O, and (H{sub 2}O){sub 2}, to obtain full PESs for H{sub 2}(H{sub 2}O) and H{sub 2}(H{sub 2}O){sub 2}. Properties of these full PESs are presented, including a diffusion Monte Carlo calculation of the zero-point energy and wavefunction, and dissociation energy of the H{sub 2}(H{sub 2}O) dimer. These PESs together with an existing one for water clusters are used in a many-body representation of the PES of hydrogen clathrate hydrates, illustrated for H{sub 2}@(H{sub 2}O){sub 20}. An analysis of this hydrate is presented, including the electronic dissociation energy to remove H{sub 2} from the calculated equilibrium structure.« less

Failure mode effect analysis and fault tree analysis as a combined methodology in risk management

NASA Astrophysics Data System (ADS)

Wessiani, N. A.; Yoshio, F.

2018-04-01

There have been many studies reported the implementation of Failure Mode Effect Analysis (FMEA) and Fault Tree Analysis (FTA) as a method in risk management. However, most of the studies usually only choose one of these two methods in their risk management methodology. On the other side, combining these two methods will reduce the drawbacks of each methods when implemented separately. This paper aims to combine the methodology of FMEA and FTA in assessing risk. A case study in the metal company will illustrate how this methodology can be implemented. In the case study, this combined methodology will assess the internal risks that occur in the production process. Further, those internal risks should be mitigated based on their level of risks.

A novel organic-inorganic hybrid based on a dinuclear copper (II)-oxalate complex, a α-metatungstate cluster [H 2W 12O 40] 6- with catalytic activity in H 2O 2 decomposition

NASA Astrophysics Data System (ADS)

Sun, Ping; Liu, Shuxia; Feng, Dan; Ma, Fengji; Zhang, Wei; Ren, Yuanhang; Cao, Jianfang

2010-04-01

A novel organic-inorganic hybrid compound H 2[Cu 2(bpy) 2(H 2O) 2(μ-ox)] 2[H 2W 12O 40]·9H 2O ( 1) (2,2 '-bipyrine and ox = oxalate) has been successfully synthesized under open-air mild reaction condition and characterized by elemental analysis, IR spectrum, thermal stability analysis, single-crystal X-ray diffraction and magnetic susceptibility measurement. The main structural feature of compound 1 is the presence of α-metatungstate cluster [H 2W 12O 40] 6- as inorganic building blocks, on which the bridged-oxalate dinuclear copper metalorganic units are supported. Magnetic susceptibility studies reveal that the compound 1 shows paramagnetic property with a magnetic moment about the Cu 2+ ion, indicating antiferromagnetic coupling between the neighboring Cu 2+ ions in the structure. The compound 1 also displays a good catalytic activity with the conversion 42.4% for H 2O 2 decomposition.

Phosphinodi(benzylsilane) PhP{(o-C6H4CH2)SiMe2H}2: a versatile "PSi2Hx" pincer-type ligand at ruthenium.

PubMed

Montiel-Palma, Virginia; Muñoz-Hernández, Miguel A; Cuevas-Chávez, Cynthia A; Vendier, Laure; Grellier, Mary; Sabo-Etienne, Sylviane

2013-09-03

The synthesis of the new phosphinodi(benzylsilane) compound PhP{(o-C6H4CH2)SiMe2H}2 (1) is achieved in a one-pot reaction from the corresponding phenylbis(o-tolylphosphine). Compound 1 acts as a pincer-type ligand capable of adopting different coordination modes at Ru through different extents of Si-H bond activation as demonstrated by a combination of X-ray diffraction analysis, density functional theory calculations, and multinuclear NMR spectroscopy. Reaction of 1 with RuH2(H2)2(PCy3)2 (2) yields quantitatively [RuH2{[η(2)-(HSiMe2)-CH2-o-C6H4]2PPh}(PCy3)] (3), a complex stabilized by two rare high order ε-agostic Si-H bonds and involved in terminal hydride/η(2)-Si-H exchange processes. A small free energy of reaction (ΔrG298 = +16.9 kJ mol(-1)) was computed for dihydrogen loss from 3 with concomitant formation of the 16-electron species [RuH{[η(2)-(HSiMe2)-CH2-o-C6H4]PPh[CH2-o-C6H4SiMe2]}(PCy3)] (4). Complex 4 features an unprecedented (29)Si NMR decoalescence process. The dehydrogenation process is fully reversible under standard conditions (1 bar, 298 K).

Genome-Wide Analysis of Evolutionary Markers of Human Influenza A(H1N1)pdm09 and A(H3N2) Viruses May Guide Selection of Vaccine Strain Candidates.

PubMed

Belanov, Sergei S; Bychkov, Dmitrii; Benner, Christian; Ripatti, Samuli; Ojala, Teija; Kankainen, Matti; Kai Lee, Hong; Wei-Tze Tang, Julian; Kainov, Denis E

2015-11-27

Here we analyzed whole-genome sequences of 3,969 influenza A(H1N1)pdm09 and 4,774 A(H3N2) strains that circulated during 2009-2015 in the world. The analysis revealed changes at 481 and 533 amino acid sites in proteins of influenza A(H1N1)pdm09 and A(H3N2) strains, respectively. Many of these changes were introduced as a result of random drift. However, there were 61 and 68 changes that were present in relatively large number of A(H1N1)pdm09 and A(H3N2) strains, respectively, that circulated during relatively long time. We named these amino acid substitutions evolutionary markers, as they seemed to contain valuable information regarding the viral evolution. Interestingly, influenza A(H1N1)pdm09 and A(H3N2) viruses acquired non-overlapping sets of evolutionary markers. We next analyzed these characteristic markers in vaccine strains recommended by the World Health Organization for the past five years. Our analysis revealed that vaccine strains carried only few evolutionary markers at antigenic sites of viral hemagglutinin (HA) and neuraminidase (NA). The absence of these markers at antigenic sites could affect the recognition of HA and NA by human antibodies generated in response to vaccinations. This could, in part, explain moderate efficacy of influenza vaccines during 2009-2014. Finally, we identified influenza A(H1N1)pdm09 and A(H3N2) strains, which contain all the evolutionary markers of influenza A strains circulated in 2015, and which could be used as vaccine candidates for the 2015/2016 season. Thus, genome-wide analysis of evolutionary markers of influenza A(H1N1)pdm09 and A(H3N2) viruses may guide selection of vaccine strain candidates. © The Author(s) 2015. Published by Oxford University Press on behalf of the Society for Molecular Biology and Evolution.

Advanced oxidation chemistry of paracetamol. UV/H(2)O(2)-induced hydroxylation/degradation pathways and (15)N-aided inventory of nitrogenous breakdown products.

PubMed

Vogna, Davide; Marotta, Raffaele; Napolitano, Alessandra; D'Ischia, Marco

2002-08-23

The advanced oxidation chemistry of the antipyretic drug paracetamol (1) with the UV/H(2)O(2) system was investigated by an integrated methodology based on (15)N-labeling and GC-MS, HPLC, and 2D (1)H, (13)C, and (15)N NMR analysis. Main degradation pathways derived from three hydroxylation steps, leading to 1,4-hydroquinone/1,4-benzoquinone, 4-acetylaminocatechol and, to a much lesser extent, 4-acetylaminoresorcine. Oxidation of the primary aromatic intermediates, viz. 4-acetylaminocatechol, 1,4-hydroquinone, 1,4-benzoquinone, and 1,2,4-benzenetriol, resulted in a series of nitrogenous and non-nitrogenous degradation products. The former included N-acetylglyoxylamide, acetylaminomalonic acid, acetylaminohydroxymalonic acid, acetylaminomaleic acid, diastereoisomeric 2-acetylamino-3-hydroxybutanedioic acids, 2-acetylaminobutenedioic acid, 3-acetylamino-4-hydroxy-2-pentenedioic acid, and 2,4-dihydroxy-3-acetylamino-2-pentenedioic acid, as well as two muconic and hydroxymuconic acid derivatives. (15)N NMR spectra revealed the accumulation since the early stages of substantial amounts of acetamide and oxalic acid monoamide. These results provide the first insight into the advanced oxidation chemistry of a 4-aminophenol derivative by the UV/H(2)O(2) system, and highlight the investigative potential of integrated GC-MS/NMR methodologies based on (15)N-labeling to track degradation pathways of nitrogenous species.

Outbreak of H3N2 Influenza at a US Military Base in Djibouti during the H1N1 Pandemic of 2009

PubMed Central

Cosby, Michael T.; Pimentel, Guillermo; Nevin, Remington L.; Fouad Ahmed, Salwa; Klena, John D.; Amir, Ehab; Younan, Mary; Browning, Robert; Sebeny, Peter J.

2013-01-01

Background Influenza pandemics have significant operational impact on deployed military personnel working in areas throughout the world. The US Department of Defense global influenza-like illness (ILI) surveillance network serves an important role in establishing baseline trends and can be leveraged to respond to outbreaks of respiratory illness. Objective We identified and characterized an operationally unique outbreak of H3N2 influenza at Camp Lemonnier, Djibouti occurring simultaneously with the H1N1 pandemic of 2009 [A(H1N1)pdm09]. Methods Enhanced surveillance for ILI was conducted at Camp Lemonnier in response to local reports of a possible outbreak during the A(H1N1)pdm09 pandemic. Samples were collected from consenting patients presenting with ILI (utilizing a modified case definition) and who completed a case report form. Samples were cultured and analyzed using standard real-time reverse transcriptase PCR (rt-RT-PCR) methodology and sequenced genetic material was phylogenetically compared to other published strains. Results rt-RT-PCR and DNA sequencing revealed that 25 (78%) of the 32 clinical samples collected were seasonal H3N2 and only 2 (6%) were A(H1N1)pdm09 influenza. The highest incidence of H3N2 occurred during the month of May and 80% of these were active duty military personnel. Phylogenetic analysis revealed that sequenced H3N2 strains were genetically similar to 2009 strains from the United States of America, Australia, and South east Asia. Conclusions This outbreak highlights challenges in the investigation of influenza among deployed military populations and corroborates the public health importance of maintaining surveillance systems for ILI that can be enhanced locally when needed. PMID:24339995

In Silico Identification of Highly Conserved Epitopes of Influenza A H1N1, H2N2, H3N2, and H5N1 with Diagnostic and Vaccination Potential

PubMed Central

Muñoz-Medina, José Esteban; Sánchez-Vallejo, Carlos Javier; Méndez-Tenorio, Alfonso; Monroy-Muñoz, Irma Eloísa; Angeles-Martínez, Javier; Santos Coy-Arechavaleta, Andrea; Santacruz-Tinoco, Clara Esperanza; González-Ibarra, Joaquín; Anguiano-Hernández, Yu-Mei; González-Bonilla, César Raúl; Ramón-Gallegos, Eva; Díaz-Quiñonez, José Alberto

2015-01-01

The unpredictable, evolutionary nature of the influenza A virus (IAV) is the primary problem when generating a vaccine and when designing diagnostic strategies; thus, it is necessary to determine the constant regions in viral proteins. In this study, we completed an in silico analysis of the reported epitopes of the 4 IAV proteins that are antigenically most significant (HA, NA, NP, and M2) in the 3 strains with the greatest world circulation in the last century (H1N1, H2N2, and H3N2) and in one of the main aviary subtypes responsible for zoonosis (H5N1). For this purpose, the HMMER program was used to align 3,016 epitopes reported in the Immune Epitope Database and Analysis Resource (IEDB) and distributed in 34,294 stored sequences in the Pfam database. Eighteen epitopes were identified: 8 in HA, 5 in NA, 3 in NP, and 2 in M2. These epitopes have remained constant since they were first identified (~91 years) and are present in strains that have circulated on 5 continents. These sites could be targets for vaccination design strategies based on epitopes and/or as markers in the implementation of diagnostic techniques. PMID:26346523

Studies of proton irradiated H2O + CO2 and H2O + CO ices and analysis of synthesized molecules

NASA Technical Reports Server (NTRS)

Moore, M. H.; Khanna, R.; Donn, B.

1991-01-01

Infrared spectra of H2O + CO2 and H2O + CO ices before and after proton irradiation showed that a major reaction in both mixtures was the interconversion of CO2 yields CO. Radiation synthesized organic compounds such as carbonic acid were identified in the H2O + CO2 ice. Different chemical pathways dominate in the H2O + CO ice in which formaldehyde, methanol, ethanol, and methane were identified. Sublimed material was also analyzed using a mass spectrometer. Implications of these results are discussed in reference to comets.

A Methodology for Loading the Advanced Test Reactor Driver Core for Experiment Analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Cowherd, Wilson M.; Nielsen, Joseph W.; Choe, Dong O.

In support of experiments in the ATR, a new methodology was devised for loading the ATR Driver Core. This methodology will replace the existing methodology used by the INL Neutronic Analysis group to analyze experiments. Studied in this paper was the as-run analysis for ATR Cycle 152B, specifically comparing measured lobe powers and eigenvalue calculations.

New metal-organic frameworks of [M(C6H5O7)(C6H6O7)(C6H7O7)(H2O)] . H2O (M=La, Ce) and [Ce2(C2O4)(C6H6O7)2] . 4H2O

NASA Astrophysics Data System (ADS)

Weng, Sheng-Feng; Wang, Yun-Hsin; Lee, Chi-Shen

2012-04-01

Two novel materials, [M(C6H5O7)(C6H6O7)(C6H7O7)(H2O)] . H2O (M=La(1a), Ce(1b)) and [Ce2(C2O4)(C6H6O7)2] . 4H2O (2), with a metal-organic framework (MOF) were prepared with hydrothermal reactions and characterized with photoluminescence, magnetic susceptibility, thermogravimetric analysis and X-ray powder diffraction in situ. The crystal structures were determined by single-crystal X-ray diffraction. Compound 1 crystallized in triclinic space group P1¯ (No. 2); compound 2 crystallized in monoclinic space group P21/c (No. 14). The structure of 1 is built from a 1D MOF, composed of deprotonated citric ligands of three kinds. Compound 2 contains a 2D MOF structure consisting of citrate and oxalate ligands; the oxalate ligand arose from the decomposition in situ of citric acid in the presence of CuII ions. Photoluminescence spectra of compounds 1b and 2 revealed transitions between the 5d1 excited state and two levels of the 4f1 ground state (2F5/2 and 2F7/2). Compounds 1b and 2 containing CeIII ion exhibit a paramagnetic property with weak antiferromagnetic interactions between the two adjacent magnetic centers.

(C6N2H16)[Co(H2O)6](SO4)2.2H2O: A new hybrid material based on sulfate templated by diprotonated trans-1,4-diaminocyclohexane

NASA Astrophysics Data System (ADS)

Hamdi, N.; Ngopoh, F. A. I.; da Silva, I.; El Bali, B.; Lachkar, M.

2018-03-01

Employing trans-1,4-diaminocyclohexane (DACH) as template, the new hybrid sulphate (C6N2H16)[Co(H2O)6](SO4)2.2H2O was prepared in solution. Single-crystal X-ray diffraction analysis shows that it crystallizes in the monoclinic system (S.G.: P 21/n), with the following unit-cell parameters (Å,°): a = 6.2897(2), b = 12.3716(6), c = 13.1996(4), β = 98.091(3) V = 1016.89(7) Å3, Z = 4. Its 3D crystal structure is made upon isolated [Co(H2O)6] octahedra, regular [SO4] tetrahedra, protonated DACH and free H2O molecules, which interact through N-H···O and O-H···O hydrogen bonds. The Fourier transform infrared result exhibits bands corresponding to the vibrations of DACH, sulfate group and water molecules. The thermal decomposition of the phase consists mainly in the loss of the organic moiety and one sulfate group, leading thus to the formation of anhydrous cobalt sulfate.

A theoretical-experimental methodology for assessing the sensitivity of biomedical spectral imaging platforms, assays, and analysis methods.

PubMed

Leavesley, Silas J; Sweat, Brenner; Abbott, Caitlyn; Favreau, Peter; Rich, Thomas C

2018-01-01

Spectral imaging technologies have been used for many years by the remote sensing community. More recently, these approaches have been applied to biomedical problems, where they have shown great promise. However, biomedical spectral imaging has been complicated by the high variance of biological data and the reduced ability to construct test scenarios with fixed ground truths. Hence, it has been difficult to objectively assess and compare biomedical spectral imaging assays and technologies. Here, we present a standardized methodology that allows assessment of the performance of biomedical spectral imaging equipment, assays, and analysis algorithms. This methodology incorporates real experimental data and a theoretical sensitivity analysis, preserving the variability present in biomedical image data. We demonstrate that this approach can be applied in several ways: to compare the effectiveness of spectral analysis algorithms, to compare the response of different imaging platforms, and to assess the level of target signature required to achieve a desired performance. Results indicate that it is possible to compare even very different hardware platforms using this methodology. Future applications could include a range of optimization tasks, such as maximizing detection sensitivity or acquisition speed, providing high utility for investigators ranging from design engineers to biomedical scientists. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A normative price for a manufactured product: The SAMICS methodology. Volume 2: Analysis

NASA Technical Reports Server (NTRS)

Chamberlain, R. G.

1979-01-01

The Solar Array Manufacturing Industry Costing Standards provide standard formats, data, assumptions, and procedures for determining the price a hypothetical solar array manufacturer would have to be able to obtain in the market to realize a specified after-tax rate of return on equity for a specified level of production. The methodology and its theoretical background are presented. The model is sufficiently general to be used in any production-line manufacturing environment. Implementation of this methodology by the Solar Array Manufacturing Industry Simultation computer program is discussed.

Determination of H2O and CO2 concentrations in fluid inclusions in minerals using laser decrepitation and capacitance manometer analysis

NASA Technical Reports Server (NTRS)

Yonover, R. N.; Bourcier, W. L.; Gibson, E. K.

1985-01-01

Water and carbon dioxide concentrations within individual and selected groups of fluid inclusions in quartz were analyzed by using laser decrepitation and quantitative capacitance manometer determination. The useful limit of detection (calculated as ten times the typical background level) is about 5 x 10(-10) mol of H2O and 5 x 10(-11) mol of CO2; this H2O content translates into an aqueous fluid inclusion approximately 25 micrometers in diameter. CO2/H2O determinations for 38 samples (100 separate measurements) have a range of H2O amounts of 5.119 x 10(-9) to 1.261 x 10(-7) mol; CO2 amounts of 7.216 x 10(-10) to 1.488 x 10(-8) mol, and CO2/H2O mole ratios of 0.011 to 1.241. Replicate mole ratio determinations of CO2/H2O for three identical (?) clusters of inclusions in quartz have average mole ratios of 0.0305 +/- 0.0041 1 sigma. Our method offers much promise for analysis of individual fluid inclusions, is sensitive, is selective when the laser energy is not so great as to melt the mineral (laser pits approximately 50 micrometers in diameter), and permits rapid analysis (approximately 1 h per sample analysis).

Rapid food decomposition by H2O2-H2SO4 for determination of total mercury by flow injection cold vapor atomic absorption spectrometry.

PubMed

Zenebon, Odair; Sakuma, Alice M; Dovidauskas, Sergio; Okada, Isaura A; de, MaioFrancaD; Lichtig, Jaim

2002-01-01

A mixture of 50% H2O2-H2SO4 (3 + 1, v/v) was used for decomposition of food in open vessels at 80 degrees C. The treatment allowed rapid total mercury determination by flow injection cold vapor atomic absorption spectrometry. Cabbage, potatoes, peanuts paste, hazelnuts paste, oats, tomatoes and their derivatives, oysters, shrimps, prawns, shellfish, marine algae, and many kinds of fish were analyzed by the proposed methodology with a limit of quantitation of 0.86 +/- 0.08 microg/L mercury in the final solution. Reference materials tested also gave excellent recovery.

Behavior Analysis: Methodological Foundations.

ERIC Educational Resources Information Center

Owen, James L.

Behavior analysis provides a unique way of coming to understand intrapersonal and interpersonal communication behaviors, and focuses on control techniques available to a speaker and counter-control techniques available to a listener. "Time-series methodology" is a convenient term because it subsumes under one label a variety of baseline…

Genome-Wide Analysis of C2H2 Zinc-Finger Family Transcription Factors and Their Responses to Abiotic Stresses in Poplar (Populus trichocarpa)

PubMed Central

Liu, Quangang; Wang, Zhanchao; Xu, Xuemei; Zhang, Haizhen; Li, Chenghao

2015-01-01

Background C2H2 zinc-finger (C2H2-ZF) proteins are a large gene family in plants that participate in various aspects of normal plant growth and development, as well as in biotic and abiotic stress responses. To date, no overall analysis incorporating evolutionary history and expression profiling of the C2H2-ZF gene family in model tree species poplar (Populus trichocarpa) has been reported. Principal Findings Here, we identified 109 full-length C2H2-ZF genes in P. trichocarpa, and classified them into four groups, based on phylogenetic analysis. The 109 C2H2-ZF genes were distributed unequally on 19 P. trichocarpa linkage groups (LGs), with 39 segmental duplication events, indicating that segmental duplication has been important in the expansion of the C2H2-ZF gene family. Promoter cis-element analysis indicated that most of the C2H2-ZF genes contain phytohormone or abiotic stress-related cis-elements. The expression patterns of C2H2-ZF genes, based on heatmap analysis, suggested that C2H2-ZF genes are involved in tissue and organ development, especially root and floral development. Expression analysis based on quantitative real-time reverse transcription polymerase chain reaction indicated that C2H2-ZF genes are significantly involved in drought, heat and salt response, possibly via different mechanisms. Conclusions This study provides a thorough overview of the P. trichocarpa C2H2-ZF gene family and presents a new perspective on the evolution of this gene family. In particular, some C2H2-ZF genes may be involved in environmental stress tolerance regulation. PtrZFP2, 19 and 95 showed high expression levels in leaves and/or roots under environmental stresses. Additionally, this study provided a solid foundation for studying the biological roles of C2H2-ZF genes in Populus growth and development. These results form the basis for further investigation of the roles of these candidate genes and for future genetic engineering and gene functional studies in Populus. PMID

Ecocatalysis for 2H-chromenes synthesis: an integrated approach for phytomanagement of polluted ecosystems.

PubMed

Escande, Vincent; Velati, Alicia; Grison, Claude

2015-04-01

A direct, general and efficient method to synthesize 2H-chromenes (2H-benzo[b]pyrans), identified as environmentally friendly pesticides, has been developed. This approach lays on the new concept of ecocatalysis, which involves the use of biomass from phytoextraction processes, as a valuable source of metallic elements for chemical synthesis. This methodology is similar or superior to known methods, affording 2H-chromenes with good to excellent yields (60-98%), including the preparation of precocene I, a natural insect growth regulator, with 91% yield. The approach is ideal for poor reactive substrates such as phenol or naphthol, classically transformed into 2H-chromenes by methodologies associated with environmental issues. These results illustrate the interest of combining phytoextraction and green synthesis of natural insecticides.

Hydrogen Financial Analysis Scenario Tool (H2FAST) Documentation

Science.gov Websites

for the web and spreadsheet versions of H2FAST. H2FAST Web Tool User's Manual H2FAST Spreadsheet Tool User's Manual (DRAFT) Technical Support Send questions or feedback about H2FAST to H2FAST@nrel.gov. Home

H2BC: a new technique for NMR analysis of complex carbohydrates.

PubMed

Petersen, Bent O; Vinogradov, Evguenii; Kay, William; Würtz, Peter; Nyberg, Nils T; Duus, Jens Ø; Sørensen, Ole W

2006-03-20

It is demonstrated that the H2BC NMR pulse sequence (J. Am. Chem. Soc.2005, 127, 6154, Magn. Reson. Chem.2005, 43, 971-974) offers unambiguous assignments and significant simplification of NMR spectra of large and complex carbohydrates compared to other techniques for the establishment of correlations over more than one bond. H2BC almost exclusively correlates protons and proton-bearing carbon spins separated by two covalent bonds and is independent of occasionally vanishing (2)J(CH) coupling constants, which alleviates the problem of missing two-bond correlations in HMBC spectra. H2BC also solves the problem of distinguishing two- and three-bond correlations in HSQC-TOCSY or HMBC. It is a further asset of H2BC that the experiment is significantly shorter than HMBC and HSQC-TOCSY, and hence less sensitive to transverse relaxation. The H2BC experiment is demonstrated on an approximately 30-residue oligosaccharide from Francisella victoria.

State-to-state reactive scattering in six dimensions using reactant-product decoupling: OH + H2 → H2O + H (J = 0).

PubMed

Cvitaš, Marko T; Althorpe, Stuart C

2011-01-14

We extend to full dimensionality a recently developed wave packet method [M. T. Cvitaš and S. C. Althorpe, J. Phys. Chem. A 113, 4557 (2009)] for computing the state-to-state quantum dynamics of AB + CD → ABC + D reactions and also increase the computational efficiency of the method. This is done by introducing a new set of product coordinates, by applying the Crank-Nicholson approximation to the angular kinetic energy part of the split-operator propagator and by using a symmetry-adapted basis-to-grid transformation to evaluate integrals over the potential energy surface. The newly extended method is tested on the benchmark OH + H(2) → H(2)O + H reaction, where it allows us to obtain accurately converged state-to-state reaction probabilities (on the Wu-Schatz-Fang-Lendvay-Harding potential energy surface) with modest computational effort. These methodological advances will make possible efficient calculations of state-to-state differential cross sections on this system in the near future.

Systematic identification of fragile sites via genome-wide location analysis of γ-H2AX

PubMed Central

Szilard, Rachel K.; Jacques, Pierre-Étienne; Laramée, Louise; Cheng, Benjamin; Galicia, Sarah; Bataille, Alain R.; Yeung, ManTek; Mendez, Megan; Bergeron, Maxime; Robert, François; Durocher, Daniel

2011-01-01

Phosphorylation of histone H2AX is an early response to DNA damage in eukaryotes. In Saccharomyces cerevisiae, DNA damage or replication fork stalling results in histone H2A phosphorylation to yield γ-H2A (yeast γ-H2AX) in a Mec1 (ATR)- and Tel1 (ATM)- dependent manner. Here, we describe the genome-wide location analysis of γ-H2A as a strategy to identify loci prone to engage the Mec1 and Tel1 pathways. Remarkably, γ-H2A enrichment overlaps with loci prone to replication fork stalling and is caused by the action of Mec1 and Tel1, indicating that these loci are prone to breakage. Moreover, about half the sites enriched for γ-H2A map to repressed protein-coding genes, and histone deacetylases are necessary for formation of γ-H2A at these loci. Finally, our work indicates that high resolution mapping of γ-H2AX is a fruitful route to map fragile sites in eukaryotic genomes. PMID:20139982

Four applications of a software data collection and analysis methodology

NASA Technical Reports Server (NTRS)

Basili, Victor R.; Selby, Richard W., Jr.

1985-01-01

The evaluation of software technologies suffers because of the lack of quantitative assessment of their effect on software development and modification. A seven-step data collection and analysis methodology couples software technology evaluation with software measurement. Four in-depth applications of the methodology are presented. The four studies represent each of the general categories of analyses on the software product and development process: blocked subject-project studies, replicated project studies, multi-project variation studies, and single project strategies. The four applications are in the areas of, respectively, software testing, cleanroom software development, characteristic software metric sets, and software error analysis.

Structure and Kinetic Analysis of H2S Production by Human Mercaptopyruvate Sulfurtransferase*

PubMed Central

Yadav, Pramod Kumar; Yamada, Kazuhiro; Chiku, Taurai; Koutmos, Markos; Banerjee, Ruma

2013-01-01

Mercaptopyruvate sulfurtransferase (MST) is a source of endogenous H2S, a gaseous signaling molecule implicated in a wide range of physiological processes. The contribution of MST versus the other two H2S generators, cystathionine β-synthase and γ-cystathionase, has been difficult to evaluate because many studies on MST have been conducted at high pH and have used varied reaction conditions. In this study, we have expressed, purified, and crystallized human MST in the presence of the substrate 3-mercaptopyruvate (3-MP). The kinetics of H2S production by MST from 3-MP was studied at pH 7.4 in the presence of various physiological persulfide acceptors: cysteine, dihydrolipoic acid, glutathione, homocysteine, and thioredoxin, and in the presence of cyanide. The crystal structure of MST reveals a mixture of the product complex containing pyruvate and an active site cysteine persulfide (Cys248-SSH) and a nonproductive intermediate in which 3-MP is covalently linked via a disulfide bond to an active site cysteine. The crystal structure analysis allows us to propose a detailed mechanism for MST in which an Asp-His-Ser catalytic triad is positioned to activate the nucleophilic cysteine residue and participate in general acid-base chemistry, whereas our kinetic analysis indicates that thioredoxin is likely to be the major physiological persulfide acceptor for MST. PMID:23698001

Hydrogen storage properties of nanosized MgH2-0.1TiH2 prepared by ultrahigh-energy-high-pressure milling.

PubMed

Lu, Jun; Choi, Young Joon; Fang, Zhigang Zak; Sohn, Hong Yong; Rönnebro, Ewa

2009-11-04

Magnesium hydride (MgH(2)) is an attractive candidate for solid-state hydrogen storage applications. To improve the kinetics and thermodynamic properties of MgH(2) during dehydrogenation-rehydrogenation cycles, a nanostructured MgH(2)-0.1TiH(2) material system prepared by ultrahigh-energy-high-pressure mechanical milling was investigated. High-resolution transmission electron microscope (TEM) and scanning TEM analysis showed that the grain size of the milled MgH(2)-0.1TiH(2) powder is approximately 5-10 nm with uniform distributions of TiH(2) among MgH(2) particles. Pressure-composition-temperature (PCT) analysis demonstrated that both the nanosize and the addition of TiH(2) contributed to the significant improvement of the kinetics of dehydrogenation and hydrogenation compared to commercial MgH(2). More importantly, PCT cycle analysis demonstrated that the MgH(2)-0.1TiH(2) material system showed excellent cycle stability. The results also showed that the DeltaH value for the dehydrogenation of nanostructured MgH(2)-0.1TiH(2) is significantly lower than that of commercial MgH(2). However, the DeltaS value of the reaction was also lower, which results in minimum net effects of the nanosize and the addition of TiH(2) on the equilibrium pressure of dehydrogenation reaction of MgH(2).

Genetic and phylogenetic analysis of multi-continent human influenza A(H1N2) reassortant viruses isolated in 2001 through 2003.

PubMed

Chen, M-J; La, T; Zhao, P; Tam, J S; Rappaport, R; Cheng, S-M

2006-12-01

Genetic analyses were performed on 228 influenza A(H1) viruses derived from clinical subjects participating in an experimental vaccine trial conducted in 20 countries on four continents between 2001 and 2003. HA1 phylogenetic analysis of these viruses showed multiple clades circulated around the world with regional prevalence patterns. Sixty-five of the A(H1) viruses were identified as A(H1N2), 40 of which were isolated from South Africa. The A(H1) sequences of these viruses cluster with published H1N2 viruses phylogenetically and share with them diagnostic signature V169A and A193T changes. The results also showed for the first time that H1N2 viruses were prominent in South Africa during the 2001-2002 influenza season, accounting for over 90% of the A(H1) cases in our study, and infecting both children (29/31) and the elderly (11/13). Phylogenetic analysis of the 65 H1N2 viruses we identified, in conjunction with the 56 recent H1N2 viruses currently available in the database, provided a comprehensive view of the circulation and evolution of distinct clades of H1N2 viruses in a temporal manner between early 2001 and mid-2003, shortly after the appearance of these recent reassortant viruses in or near year 2000.

Development and exploration of a new methodology for the fitting and analysis of XAS data.

PubMed

Delgado-Jaime, Mario Ulises; Kennepohl, Pierre

2010-01-01

A new data analysis methodology for X-ray absorption near-edge spectroscopy (XANES) is introduced and tested using several examples. The methodology has been implemented within the context of a new Matlab-based program discussed in a companion related article [Delgado-Jaime et al. (2010), J. Synchrotron Rad. 17, 132-137]. The approach makes use of a Monte Carlo search method to seek appropriate starting points for a fit model, allowing for the generation of a large number of independent fits with minimal user-induced bias. The applicability of this methodology is tested using various data sets on the Cl K-edge XAS data for tetragonal CuCl(4)(2-), a common reference compound used for calibration and covalency estimation in M-Cl bonds. A new background model function that effectively blends together background profiles with spectral features is an important component of the discussed methodology. The development of a robust evaluation function to fit multiple-edge data is discussed and the implications regarding standard approaches to data analysis are discussed and explored within these examples.

Development and exploration of a new methodology for the fitting and analysis of XAS data

PubMed Central

Delgado-Jaime, Mario Ulises; Kennepohl, Pierre

2010-01-01

A new data analysis methodology for X-ray absorption near-edge spectroscopy (XANES) is introduced and tested using several examples. The methodology has been implemented within the context of a new Matlab-based program discussed in a companion related article [Delgado-Jaime et al. (2010 ▶), J. Synchrotron Rad. 17, 132–137]. The approach makes use of a Monte Carlo search method to seek appropriate starting points for a fit model, allowing for the generation of a large number of independent fits with minimal user-induced bias. The applicability of this methodology is tested using various data sets on the Cl K-edge XAS data for tetragonal CuCl4 2−, a common reference compound used for calibration and covalency estimation in M—Cl bonds. A new background model function that effectively blends together background profiles with spectral features is an important component of the discussed methodology. The development of a robust evaluation function to fit multiple-edge data is discussed and the implications regarding standard approaches to data analysis are discussed and explored within these examples. PMID:20029120

Parametric and energy consumption optimization of Basic Red 2 removal by electrocoagulation/egg shell adsorption coupling using response surface methodology in a batch system.

PubMed

de Carvalho, Helder Pereira; Huang, Jiguo; Zhao, Meixia; Liu, Gang; Yang, Xinyu; Dong, Lili; Liu, Xingjuan

2016-01-01

In this study, response surface methodology (RSM) model was applied for optimization of Basic Red 2 (BR2) removal using electrocoagulation/eggshell (ES) coupling process in a batch system. Central composite design was used to evaluate the effects and interactions of process parameters including current density, reaction time, initial pH and ES dosage on the BR2 removal efficiency and energy consumption. The analysis of variance revealed high R(2) values (≥85%) indicating that the predictions of RSM models are adequately applicable for both responses. The optimum conditions when the dye removal efficiency of 93.18% and energy consumption of 0.840 kWh/kg were observed were 11.40 mA/cm(2) current density, 5 min and 3 s reaction time, 6.5 initial pH and 10.91 g/L ES dosage.

Using multiple pharmacoeconomic methods to conduct a cost-effectiveness analysis of histamine H2-receptor antagonists.

PubMed

McCoy, S; Blayney-Chandramouli, J; Mutnick, A

1998-12-15

A formulary decision at a health care institution was studied by using two pharmacoeconomic methods. A pharmacoeconomic study was undertaken to assess the impact of a 1995 formulary decision to designate cimetidine as the primary histamine H2-receptor antagonist (H2RA) and to restrict the use of famotidine. Consecutive patients receiving either i.v. cimetidine or famotidine for stress ulcer prophylaxis were reviewed during a two-month period in 1997, and information on demographics, dosage and duration of H2RA therapy, admission date, laboratory test values, and adverse drug reactions was collected. Data for 62 patients (43 cimetidine recipients and 19 famotidine recipients) were evaluated. Therapy was categorized as successful or failed, and the data were then evaluated by decision analysis to evaluate the cost-effectiveness of the agents and by multiattribute utility theory (MAUT) to incorporate a humanistic evaluation of the treatments, namely, the number of doses administered and the number of times dosages were changed. The decision tree revealed that the average cost of receiving cimetidine was $82.01 and the average cost of famotidine therapy was $92.45. The MAUT analysis showed that cimetidine was the preferred agent as long as cost was valued at greater than 60% of the decision-making process and efficacy remained equal between the two agents. Two pharmacoeconomic methods lent support to a formulary decision at a health care institution.

A Novel Dimeric Ni-Substituted beta-Keggin Silicotungstate: Structure and Magnetic Properties of K(12)[{beta-SiNi(2)W(10)O(36)(OH)(2)(H(2)O)}(2)].20H(2)O.

PubMed

Kortz, Ulrich; Jeannin, Yves P.; Tézé, André; Hervé, Gilbert; Isber, Samih

1999-08-09

The novel dimeric polyoxometalate [{beta-SiNi(2)W(10)O(36)(OH)(2)(H(2)O)}(2)](12)(-) (1) has been synthesized and characterized by IR spectroscopy, polarography, elemental analysis, thermogravimetric analysis, and magnetic measurements. An X-ray single-crystal analysis was carried out on K(12)[{beta-SiNi(2)W(10)O(36)(OH)(2)(H(2)O)}(2)].20H(2)O, which crystallizes in the monoclinic system, space group P2(1)/n, with a = 13.701(4) Å, b = 24.448(11) Å, c = 13.995(5) Å, beta = 99.62(3) degrees, and Z = 4. The anion consists of two [beta-SiNi(2)W(10)O(36)(OH)(2)(H(2)O)] Keggin moieties linked via two OH bridging groups, leading to a planar Ni(2)(OH)(2) unit. The two half-units are related by an inversion center and each contain one Ni atom in the rotated triad. The formation of the new anion involves insertion, isomerization, and dimerization. Magnetic measurements show that the central Ni(4) unit exhibits ferromagnetic (J' = 4.14 cm(-)(1)) as well as weak antiferromagnetic (J = -0.65 cm(-)(1)) Ni-Ni exchange interactions.

Quantitative analysis of rat brain alpha 2-receptors discriminated by [3H]clonidine and [3H]rauwolscine.

PubMed

Asakura, M; Tsukamoto, T; Imafuku, J; Matsui, H; Ino, M; Hasegawa, K

1984-10-30

Quantitative analysis of direct ligand binding of both [3H]clonidine and [3H]rauwolscine to the rat cerebral cortex alpha 2-receptors indicates the existence of two affinity states of the same receptor populations. In the presence of Mn2+, the high affinity state of [3H]clonidine binding was increased, whereas the high affinity state of [3H]rauwolscine binding was reduced. By contrast, GTP in micromolar ranges caused a decrease of the agonist high affinity state and an increase of the antagonist high affinity state. The total receptor sites and the respective separate affinities for both radioligands were approximately equal to their control values under all conditions, indicating that Mn2+ and GTP modulate the proportion of the two affinity states of the receptor. These results can be incorporated into a two-step, ternary complex model involving a guanine nucleotide binding protein (N protein) for the agonist and antagonist interaction with the alpha 2-receptor. Furthermore, the effects of GTP on the interaction of both ligands with the two affinity states can be mimicked by EDTA. It is suggested that divalent cations induce the formation of the receptor-N protein binary complex showing high affinity for agonists and low affinity for antagonists.

Evaluation of H2O2 and pH in exhaled breath condensate samples: methodical and physiological aspects.

PubMed

Knobloch, Henri; Becher, Gunther; Decker, Manfred; Reinhold, Petra

2008-05-01

This veterinary study is aimed at further standardization of H(2)O(2) and pH measurements in exhaled breath condensate (EBC). Data obtained in the study provide valuable information for many mammalian species including humans, and may help to avoid general pitfalls in interpretation of EBC data. EBC was sampled via the 'ECoScreen' in healthy calves (body weight 63-98 kg). Serum samples and condensates of ambient (indoor) air were collected in parallel. In the study on H(2)O(2), concentrations of H(2)O(2) in EBC, blood and ambient air were determined with the biosensor system 'ECoCheck'. In EBC, the concentration of H(2)O(2) was found to be dependent on food intake and increased significantly in the course of the day. Physiologically, lowest H(2)O(2) concentrations at 06:00 varied within the range 138-624 nmol l(-1) EBC or 0.10-0.94 nmol per 100 l exhaled breath and individual concentrations were significantly different indicating a remarkable intersubject variability. Highly reproducible results were seen within each subject (three different days within 4 weeks). No correlation existed between H(2)O(2) concentrations in EBC and blood, and EBC-H(2)O(2) was not influenced by variables of spontaneous breathing. Further results confirmed that standardization of H(2)O(2) measurements in EBC requires (1) the re-calculation of the concentration exhaled per 100 l exhaled breath (because the analyzed concentration in the liquid condensate underlies multiple methodological sources of variability given by the collection process), and (2) subtracting the concentration of inspired indoor H(2)O(2). In the study on pH use of the ISFET electrode (Sentron, the Netherlands) and a blood gas analyzer ABL 550 (Radiometer, Denmark) led to comparable results for EBC-pH (r=0.89, R(2)=79.3%, pH data in non-degassed EBC samples varied between 5.3 and 6.5, and were not significantly different between subjects, but were significantly higher in the evening compared

Pressure-induced superconductivity in H2-containing hydride PbH4(H2)2

PubMed Central

Cheng, Ya; Zhang, Chao; Wang, Tingting; Zhong, Guohua; Yang, Chunlei; Chen, Xiao-Jia; Lin, Hai-Qing

2015-01-01

High pressure structure, stability, metallization, and superconductivity of PbH4(H2)2, a H2-containing compound combining one of the heaviest elements with the lightest element, are investigated by the first-principles calculations. The metallic character is found over the whole studied pressure range, although PbH4(H2)2 is metastable and easily decompose at low pressure. The decomposition pressure point of 133 GPa is predicted above which PbH4(H2)2 is stable both thermodynamically and dynamically with the C2/m symmetry. Interestedly, all hydrogen atoms pairwise couple into H2 quasi-molecules and remain this style up to 400 GPa in the C2/m structure. At high-pressure, PbH4(H2)2 tends to form the Pb-H2 alloy. The superconductivity of Tc firstly rising and then falling is observed in the C2/m PbH4(H2)2. The maximum of Tc is about 107 K at 230 GPa. The softening of intermediate-frequency phonon induced by more inserted H2 molecules is the main origin of the high Tc. The results obtained represent a significant step toward the understanding of the high pressure behavior of metallic hydrogen and hydrogen-rich materials, which is helpful for obtaining the higher Tc. PMID:26559369

Different neuraminidase inhibitor susceptibilities of human H1N1, H1N2, and H3N2 influenza A viruses isolated in Germany from 2001 to 2005/2006.

PubMed

Bauer, Katja; Richter, Martina; Wutzler, Peter; Schmidtke, Michaela

2009-04-01

In the flu season 2005/2006 amantadine-resistant human influenza A viruses (FLUAV) of subtype H3N2 circulated in Germany. This raises questions on the neuraminidase inhibitor (NAI) susceptibility of FLUAV. To get an answer, chemiluminescence-based neuraminidase inhibition assays were performed with 51 H1N1, H1N2, and H3N2 FLUAV isolated in Germany from 2001 to 2005/2006. According to the mean IC(50) values (0.38-0.91 nM for oseltamivir and 0.76-1.13 nM for zanamivir) most H1N1 and H3N2 FLUAV were NAI-susceptible. But, about four times higher zanamivir concentrations were necessary to inhibit neuraminidase activity of H1N2 viruses. Two H1N1 isolates were less susceptible to both drugs in NA inhibition as well as virus yield reduction assays. Results from sequence analysis of viral hemagglutinin and neuraminidase genes and evolutionary analysis of N2 gene revealed (i) different subclades for N2 in H1N2 and H3N2 FLUAV that could explain the differences in zanamivir susceptibility among these viruses and (ii) specific amino acid substitutions in the neuraminidase segment of the two less NAI-susceptible H1N1 isolates. One H3N2 was isolate proved to be a mixture of a NA deletion mutant and full-length NA viruses.

Phylodynamic analysis of porcine circovirus type 2: Methodological approach and datasets.

PubMed

Franzo, Giovanni; Cortey, Martì; Segalés, Joaquim; Hughes, Joseph; Drigo, Michele

2016-09-01

Since its first description, PCV2 has emerged as one of the most economically relevant diseases for the swine industry. Despite the introduction of vaccines effective in controlling clinical syndromes, PCV2 spread was not prevented and some potential evidences of vaccine immuno escape have recently been reported ("Complete genome sequence of a novel porcine circovirus type 2b variant present in cases of vaccine failures in the United States" (Xiao and Halbur, 2012) [1], "Genetic and antigenic characterization of a newly emerging porcine circovirus type 2b mutant first isolated in cases of vaccine failure in Korea" (Seo et al., 2014) [2]). In this article, we used a collection of PCV2 full genomes, provided in the present manuscript, and several phylogentic, phylodynamic and bioinformatic methods to investigate different aspects of PCV2 epidemiology, history and evolution (more thoroughly described in "PHYLODYNAMIC ANALYSIS of PORCINE CIRCOVIRUS TYPE 2 REVEALS GLOBAL WAVES of EMERGING GENOTYPES and the CIRCULATION of RECOMBINANT FORMS"[3]). The methodological approaches used to consistently detect recombiantion events and estimate population dymanics and spreading patterns of rapidly evolving ssDNA viruses are herein reported. Programs used are described and original scripts have been provided. Ensembled databases used are also made available. These consist of a broad collection of complete genome sequences (i.e. 843 sequences; 63 complete genomes of PCV2a, 310 of PCV2b, 4 of PCV2c, 217 of PCV2d, 64 of CRF01, 140 of CRF02 and 45 of CRF03.), divided in differnt ORF (i.e. ORF1, ORF2 and intergenic regions), of PCV2 genotypes and major Circulating Recombinat Forms (CRF) properly annotated with respective collection data and country. Globally, all of these data can be used as a starting point for further studies and for classification purpose.

Hydrogen Storage Properties of New Hydrogen-Rich BH3NH3-Metal Hydride (TiH2, ZrH2, MgH2, and/or CaH2) Composite Systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Choi, Young Joon; Xu, Yimin; Shaw, Wendy J.

2012-04-19

Ammonia borane (AB = NH3BH3) is one of the most attractive materials for chemical hydrogen storage due to its high hydrogen contents of 19.6 wt.%, however, impurity levels of borazine, ammonia and diborane in conjunction with foaming and exothermic hydrogen release calls for finding ways to mitigate the decomposition reactions. In this paper we present a solution by mixing AB with metal hydrides (TiH2, ZrH2, MgH2 and CaH2) which have endothermic hydrogen release in order to control the heat release and impurity levels from AB upon decomposition. The composite materials were prepared by mechanical ball milling, and their H2 releasemore » properties were characterized by thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). The formation of volatile products from decomposition side reactions, such as borazine (N3B3H6) was determined by mass spectrometry (MS). Sieverts type pressure-composition-temperature (PCT) gas-solid reaction instrument was adopted to observe the kinetics of the H2 release reactions of the combined systems and neat AB. In situ 11B MAS-NMR revealed a destabilized decomposition pathway. We found that by adding specific metal hydrides to AB we can eliminate the impurities and mitigate the heat release.« less

Review of Recent Methodological Developments in Group-Randomized Trials: Part 2-Analysis.

PubMed

Turner, Elizabeth L; Prague, Melanie; Gallis, John A; Li, Fan; Murray, David M

2017-07-01

In 2004, Murray et al. reviewed methodological developments in the design and analysis of group-randomized trials (GRTs). We have updated that review with developments in analysis of the past 13 years, with a companion article to focus on developments in design. We discuss developments in the topics of the earlier review (e.g., methods for parallel-arm GRTs, individually randomized group-treatment trials, and missing data) and in new topics, including methods to account for multiple-level clustering and alternative estimation methods (e.g., augmented generalized estimating equations, targeted maximum likelihood, and quadratic inference functions). In addition, we describe developments in analysis of alternative group designs (including stepped-wedge GRTs, network-randomized trials, and pseudocluster randomized trials), which require clustering to be accounted for in their design and analysis.

Ftmw Observation and Analysis of the {p}-H_2-{AgCl} and {o}-H_2-{AgCl} Complex

NASA Astrophysics Data System (ADS)

Grubbs, G. S.; Obenchain, D. A.; Pickett, H. M.; Novick, S. E.

2013-06-01

The rotational spectrum of p-H_2-{AgCl} and o-H_2-{AgCl} has been measured for the first time using a Balle-Flygare type Fourier transform microwave (FTMW) spectrometer. {(B+C)}/{2}'s, nuclear quadrupole coupling constants, and centrifugal distortion constants have been determined for multiple isotopologues of both species while spin-spin coupling constants have also been determined for at least one isotopologue of the o-H_2 species. Substantial changes in the eQq value from the monomer occur at the Cl nucleus upon complexation with the H_2 and will be discussed. Experimental r_0's for the H_2 C.O.M. distance to Ag and Ag distance to Cl are 1.809(2)Å and 2.2656(2)Å , respectively, for the p-H_2 species and will be compared to theory. Quantum chemical calculations were performed with an APFD density functional and MP2 with an aug-cc-pVQZ basis set for the hydrogen and chlorine with the effective core potential ECP28MDF_AVQZ for the Ag and will be presented. K. D. Hensel, C. Styger, W. Jäger, A. J. Merer, and M. C. L. Gerry, J. Chem. Phys., 99(1993) 3320. A. Austin, G. A. Petersson, M. J. Frisch, F. J. Dobek, G. Scalmani, and K. J. Throsselll. Chem. Theor. Comp., 8(2012) 4989. D. Figgen, G. Rauhut, M. Dolg, and H. Stoll. Chem. Phys., 311(2005) 227. K. A. Peterson and C. Puzzarini. Theor. Chem. Acc., 114(2005) 283.

MARVEL analysis of the rotational-vibrational states of the molecular ions H2D+ and D2H+.

PubMed

Furtenbacher, Tibor; Szidarovszky, Tamás; Fábri, Csaba; Császár, Attila G

2013-07-07

Critically evaluated rotational-vibrational line positions and energy levels, with associated critically reviewed labels and uncertainties, are reported for two deuterated isotopologues of the H3(+) molecular ion: H2D(+) and D2H(+). The procedure MARVEL, standing for Measured Active Rotational-Vibrational Energy Levels, is used to determine the validated levels and lines and their self-consistent uncertainties based on the experimentally available information. The spectral ranges covered for the isotopologues H2D(+) and D2H(+) are 5.2-7105.5 and 23.0-6581.1 cm(-1), respectively. The MARVEL energy levels of the ortho and para forms of the ions are checked against ones determined from accurate variational nuclear motion computations employing the best available adiabatic ab initio potential energy surfaces of these isotopologues. The number of critically evaluated, validated and recommended experimental (levels, lines) are (109, 185) and (104, 136) for H2D(+) and D2H(+), respectively. The lists of assigned MARVEL lines and levels and variational levels obtained for H2D(+) and D2H(+) as part of this study are deposited in the ESI to this paper.

A general methodology for population analysis

NASA Astrophysics Data System (ADS)

Lazov, Petar; Lazov, Igor

2014-12-01

For a given population with N - current and M - maximum number of entities, modeled by a Birth-Death Process (BDP) with size M+1, we introduce utilization parameter ρ, ratio of the primary birth and death rates in that BDP, which, physically, determines (equilibrium) macrostates of the population, and information parameter ν, which has an interpretation as population information stiffness. The BDP, modeling the population, is in the state n, n=0,1,…,M, if N=n. In presence of these two key metrics, applying continuity law, equilibrium balance equations concerning the probability distribution pn, n=0,1,…,M, of the quantity N, pn=Prob{N=n}, in equilibrium, and conservation law, and relying on the fundamental concepts population information and population entropy, we develop a general methodology for population analysis; thereto, by definition, population entropy is uncertainty, related to the population. In this approach, what is its essential contribution, the population information consists of three basic parts: elastic (Hooke's) or absorption/emission part, synchronization or inelastic part and null part; the first two parts, which determine uniquely the null part (the null part connects them), are the two basic components of the Information Spectrum of the population. Population entropy, as mean value of population information, follows this division of the information. A given population can function in information elastic, antielastic and inelastic regime. In an information linear population, the synchronization part of the information and entropy is absent. The population size, M+1, is the third key metric in this methodology. Namely, right supposing a population with infinite size, the most of the key quantities and results for populations with finite size, emerged in this methodology, vanish.

Contributions of the [NiFe]- and [FeFe]-hydrogenase to H2 production in Shewanella oneidensis MR-1 as revealed by isotope ratio analysis of evolved H2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kreuzer, Helen W.; Hill, Eric A.; Moran, James J.

2014-03-01

Shewanella oneidensis MR-1 encodes both a [NiFe]- and an [FeFe]-hydrogenase. While the output of these proteins has been characterized in mutant strains expressing only one of the enzymes, the contribution of each to H2 synthesis in the wild-type organism is not clear. Here we use stable isotope analysis of H2 in the culture headspace, along with transcription data and measurements of the concentrations of gases in the headspace, to characterize H2 production in the wild-type strain. After most of the O2 in the headspace had been consumed, H2 was produced and then consumed by the bidirectional [NiFe]-hydrogenase. Once the culturesmore » were completely anaerobic, a new burst of H2 synthesis catalyzed by both enzymes took place. Our data is consistent with the hypothesis that at this point in the culture cycle, a pool of electrons is shunted toward both hydrogenases in the wild-type organism, but that in the absence of one of the hydrogenases, the flux is redirected to the available enzyme. To our knowledge, this is the first use of stable isotope analysis of a metabolic product to elucidate substrate flux through two alternative enzymes in the same cellular system.« less

Development of economic consequence methodology for process risk analysis.

PubMed

Zadakbar, Omid; Khan, Faisal; Imtiaz, Syed

2015-04-01

A comprehensive methodology for economic consequence analysis with appropriate models for risk analysis of process systems is proposed. This methodology uses loss functions to relate process deviations in a given scenario to economic losses. It consists of four steps: definition of a scenario, identification of losses, quantification of losses, and integration of losses. In this methodology, the process deviations that contribute to a given accident scenario are identified and mapped to assess potential consequences. Losses are assessed with an appropriate loss function (revised Taguchi, modified inverted normal) for each type of loss. The total loss is quantified by integrating different loss functions. The proposed methodology has been examined on two industrial case studies. Implementation of this new economic consequence methodology in quantitative risk assessment will provide better understanding and quantification of risk. This will improve design, decision making, and risk management strategies. © 2014 Society for Risk Analysis.

An improved technique for the 2H/1H analysis of urines from diabetic volunteers

USGS Publications Warehouse

Coplen, T.B.; Harper, I.T.

1994-01-01

The H2-H2O ambient-temperature equilibration technique for the determination of 2H/1H ratios in urinary waters from diabetic subjects provides improved accuracy over the conventional Zn reduction technique. The standard deviation, ~ 1-2???, is at least a factor of three better than that of the Zn reduction technique on urinary waters from diabetic volunteers. Experiments with pure water and solutions containing glucose, urea and albumen indicate that there is no measurable bias in the hydrogen equilibration technique.The H2-H2O ambient-temperature equilibration technique for the determination of 2H/1H ratios in urinary waters from diabetic subjects provides improved accuracy over the conventional Zn reduction technique. The standard deviation, approximately 1-2%, is at least a factor of three better than that of the Zn reduction technique on urinary waters from diabetic volunteers. Experiments with pure water and solutions containing glucose, urea and albumen indicate that there is no measurable bias in the hydrogen equilibration technique.

Photolysis of H2O-H2O2 Mixtures: The Destruction of H2O2

NASA Technical Reports Server (NTRS)

Loeffler, M. J.; Fama, M.; Baragiola, R. A.; Carlson, R. W.

2013-01-01

We present laboratory results on the loss of H2O2 in solid H2O + H2O2 mixtures at temperatures between 21 and 145 K initiated by UV photolysis (193 nm). Using infrared spectroscopy and microbalance gravimetry, we measured the decrease of the 3.5 micrometer infrared absorption band during UV irradiation and obtained a photodestruction cross section that varies with temperature, being lowest at 70 K. We use our results, along with our previously measured H2O2 production rates via ionizing radiation and ion energy fluxes from the spacecraft to compare H2O2 creation and destruction at icy satellites by ions from their planetary magnetosphere and from solar UV photons. We conclude that, in many cases, H2O2 is not observed on icy satellite surfaces because the H2O2 photodestruction rate is much higher than the production rate via energetic particles, effectively keeping the H2O2 infrared signature at or below the noise level.

Hexafluoroisopropyl alcohol mediated synthesis of 2,3-dihydro-4H-pyrido[1,2-a]pyrimidin-4-ones.

PubMed

Alam, Mohammad A; Alsharif, Zakeyah; Alkhattabi, Hessa; Jones, Derika; Delancey, Evan; Gottsponer, Adam; Yang, Tianhong

2016-11-02

An efficient synthesis of novel 2,3-dihydro-4H-pyrido[1,2-a]pyrimidin-4-ones has been reported. Inexpensive and readily available substrates, environmentally benign reaction condition, and product formation up to quantitative yield are the key features of this methodology. Products are formed by the aza-Michael addition followed by intramolecular acyl substitution in a domino process. The polar nature and strong hydrogen bond donor capability of 1,1,1,3,3,3-hexafluoropropan-2-ol is pivotal in this cascade protocol.

Hexafluoroisopropyl alcohol mediated synthesis of 2,3-dihydro-4H-pyrido[1,2-a]pyrimidin-4-ones

PubMed Central

Alam, Mohammad A.; Alsharif, Zakeyah; Alkhattabi, Hessa; Jones, Derika; Delancey, Evan; Gottsponer, Adam; Yang, Tianhong

2016-01-01

An efficient synthesis of novel 2,3-dihydro-4H-pyrido[1,2-a]pyrimidin-4-ones has been reported. Inexpensive and readily available substrates, environmentally benign reaction condition, and product formation up to quantitative yield are the key features of this methodology. Products are formed by the aza-Michael addition followed by intramolecular acyl substitution in a domino process. The polar nature and strong hydrogen bond donor capability of 1,1,1,3,3,3-hexafluoropropan-2-ol is pivotal in this cascade protocol. PMID:27805054

A potential energy surface for the process H2 + H2O yielding H + H + H2O - Ab initio calculations and analytical representation

NASA Technical Reports Server (NTRS)

Schwenke, David W.; Walch, Stephen P.; Taylor, Peter R.

1991-01-01

Extensive ab initio calculations on the ground state potential energy surface of H2 + H2O were performed using a large contracted Gaussian basis set and a high level of correlation treatment. An analytical representation of the potential energy surface was then obtained which reproduces the calculated energies with an overall root-mean-square error of only 0.64 mEh. The analytic representation explicitly includes all nine internal degrees of freedom and is also well behaved as the H2 dissociates; it thus can be used to study collision-induced dissociation or recombination of H2. The strategy used to minimize the number of energy calculations is discussed, as well as other advantages of the present method for determining the analytical representation.

Integrative proteome analysis of Brachypodium distachyon roots and leaves reveals a synergetic responsive network under H2O2 stress.

PubMed

Bian, Yan-Wei; Lv, Dong-Wen; Cheng, Zhi-Wei; Gu, Ai-Qin; Cao, Hui; Yan, Yue-Ming

2015-10-14

The plant oxidative stress response is vital for defense against various abiotic and biotic stresses. In this study, ultrastructural changes and the proteomic response to H2O2 stress in roots and leaves of the model plant Brachypodium distachyon were studied. Transmission electron microscopy (TEM) showed that the ultrastructural damage in roots was more serious than in leaves. Particularly, the ultrastructures of organelles and the nucleus in root tip cells were damaged, leading to the inhibition of normal biological activities of roots, which then spread throughout the plant. Based on two-dimensional electrophoresis (2-DE) and MALDI-TOF/TOF-MS, 84 and 53 differentially accumulated protein (DAP) spots representing 75 and 45 unique proteins responsive to H2O2 stress in roots and leaves, respectively, were identified. These protein species were mainly involved in signal transduction, energy metabolism, redox homeostasis/stress defense, protein folding/degradation, and cell wall/cell structure. Interestingly, two 14-3-3 proteins (GF14-B and GF14-D) were identified as DAPs in both roots and leaves. Protein-protein interaction (PPI) analysis revealed a synergetic H2O2-responsive network. Copyright © 2015 Elsevier B.V. All rights reserved.

Novel 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole derivatives: a patent review (2008 - 2011).

PubMed

Ferreira, Vitor F; da Rocha, David R; da Silva, Fernando C; Ferreira, Patrícia G; Boechat, Núbia A; Magalhães, Jorge L

2013-03-01

The triazoles represent a class of five-membered heterocyclic compounds of great importance for the preparation of new drugs with diverse biological activities because they may present several structural variations with the same numbers of carbon and nitrogen atoms. Due to the success of various triazoles that entered the pharmaceutical market and are still being used in medicines, many companies and research groups have shown interest in developing new methods of synthesis and biological evaluation of potential uses for these compounds. In this review, the authors explored aspects of patents for the 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole families, including prototypes being considered in clinical studies between 2008 and 2011. The triazoles have been studied for over a century as an important class of heterocyclic compounds and still attract considerable attention due to their broad range of biological activities. More recently, there has been considerable interest in the development of novel triazoles with anti-inflammatory, antiplatelet, antimicrobial, antimycobacterial, antitumoral and antiviral properties and activity against several neglected diseases. This review emphasizes recent perspective and advances in the therapeutically active 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole derivative patents between 2008 and 2011, covering the development of new chemical entities and new pharmaceuticals. Many studies have focused on these compounds as target structures and evaluated them in several biological targets. The preparation of 1H-1,2,3-, 2H-1,2,3-, 1H-1,2,4- and 4H-1,2,4-triazole derivatives brings to light several issues. There is a need to find new, more efficient preparations for these triazoles that take into consideration current issues in green chemistry, energy saving and sustainability. New diseases are discovered and new viruses and bacteria continue to challenge mankind, so it is imperative to find new prototypes for these

Social Network Analysis: A New Methodology for Counseling Research.

ERIC Educational Resources Information Center

Koehly, Laura M.; Shivy, Victoria A.

1998-01-01

Social network analysis (SNA) uses indices of relatedness among individuals to produce representations of social structures and positions inherent in dyads or groups. SNA methods provide quantitative representations of ongoing transactional patterns in a given social environment. Methodological issues, applications and resources are discussed…

D/H isotopic fractionation effects in the H2-H2O system: An in-situ experimental study at supercritical water conditions

NASA Astrophysics Data System (ADS)

Foustoukos, D.; Mysen, B. O.

2011-12-01

Understanding the effect of temperature on the relative distribution of volatiles in supercritical aqueous solutions is important to constrain elemental and isotopic partitioning/fractionation effects in systems applicable to planetary interiors where the temperature-pressure conditions are often beyond existing experimental or theoretical datasets. For example, very little exists for the fundamental equilibria between H2, D2 and HD (H2 + D2 = 2HD), which, in turn, constrains the internal D/H isotope exchange and the evolution of HD in H2-containing systems such as H2-CH4 and H2-H2O. Theoretical calculations considering the partition functions of the molecules predict that with temperature increase, the equilibrium constant of this reaction approximates values that correspond to the stochastic distribution of species. These calculations consider pure harmonic vibrational frequencies, which, however, do not apply to the diatomic molecule of hydrogen, especially because anharmonic oscillations are anticipated to become stronger at high temperatures. Published experimental data have been limited to conditions lower than 468°C with large uncertainties at elevated temperatures. To address the lack of experimental data, a series of hydrothermal diamond anvil experiments has been conducted utilizing vibrational spectroscopy as a novel quantitative method to explore the relative distribution of H- and D-bearing volatiles in the H2-D2-D2O-H2O-Ti-TiO2 system. The fundamentals of this methodology are based on the distinct Raman frequency shift resulting from deuterium substitution in the H-H and O-H bonds. In detail, H2O-D2O solutions (1:1) were reacted with Ti metal (for 3-9hrs) at 600-800°C and pressures of 0.5-1 GPa, leading to formation of H2, D2, HD and HDO species through Ti oxidation and H-D isotope exchange reactions. Experimental results obtained in-situ and in the quenched gas phase, indicate a significant deviation from the theoretical estimate of the equilibrium

Overview of the Hydrogen Financial Analysis Scenario Tool (H2FAST); NREL (National Renewable Energy Laboratory)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Melaina, Marc; Bush, Brian; Penev, Michael

This presentation provides an introduction to the Hydrogen Financial Analysis Scenario Tool (H2FAST) and includes an overview of each of the three versions of H2FAST: the Web tool, the Excel spreadsheet version, and the beta version of the H2FAST Business Case Scenario tool.

Kinetic Energy Distribution of H(2p) Atoms from Dissociative Excitation of H2

NASA Technical Reports Server (NTRS)

Ajello, Joseph M.; Ahmed, Syed M.; Kanik, Isik; Multari, Rosalie

1995-01-01

The kinetic energy distribution of H(2p) atoms resulting from electron impact dissociation of H2 has been measured for the first time with uv spectroscopy. A high resolution uv spectrometer was used for the measurement of the H Lyman-alpha emission line profiles at 20 and 100 eV electron impact energies. Analysis of the deconvolved 100 eV line profile reveals the existence of a narrow line peak and a broad pedestal base. Slow H(2p) atoms with peak energy near 80 meV produce the peak profile, which is nearly independent of impact energy. The wings of H Lyman-alpha arise from dissociative excitation of a series of doubly excited Q(sub 1) and Q(sub 2) states, which define the core orbitals. The fast atom energy distribution peaks at 4 eV.

Cross section data sets for electron collisions with H2, O2, CO, CO2, N2O and H2O

NASA Astrophysics Data System (ADS)

Anzai, K.; Kato, H.; Hoshino, M.; Tanaka, H.; Itikawa, Y.; Campbell, L.; Brunger, M. J.; Buckman, S. J.; Cho, H.; Blanco, F.; Garcia, G.; Limão-Vieira, P.; Ingólfsson, O.

2012-02-01

We review earlier cross section data sets for electron-collisions with H2, O2, CO, CO2, H2O and N2O, updated here by experimental results for their electronic states. Based on our recent measurements of differential cross sections for the electronic states of those molecules, integral cross sections (ICSs) are derived by applying a generalized oscillator strength analysis and then assessed against theory (BE f-scaling [Y.-K. Kim, J. Chem. Phys. 126, 064305 (2007)]). As they now represent benchmark electronic state cross sections, those ICSs for the above molecules are added into the original cross section sets taken from the data reviews for H2, O2, CO2 and H2O (the Itikawa group), and for CO and N2O (the Zecca group).

Methodology for the analysis of pollutant emissions from a city bus

NASA Astrophysics Data System (ADS)

Armas, Octavio; Lapuerta, Magín; Mata, Carmen

2012-04-01

In this work a methodology is proposed for measurement and analysis of gaseous emissions and particle size distributions emitted by a diesel city bus during its typical operation under urban driving conditions. As test circuit, a passenger transportation line at a Spanish city was used. Different ways for data processing and representation were studied and, derived from this work, a new approach is proposed. The methodology was useful to detect the most important uncertainties arising during registration and processing of data derived from a measurement campaign devoted to determine the main pollutant emissions. A HORIBA OBS-1300 gas analyzer and a TSI engine exhaust particle spectrometer were used with 1 Hz frequency data recording. The methodology proposed allows for the comparison of results (in mean values) derived from the analysis of either complete cycles or specific categories (or sequences). The analysis by categories is demonstrated to be a robust and helpful tool to isolate the effect of the main vehicle parameters (relative fuel-air ratio and velocity) on pollutant emissions. It was shown that acceleration sequences have the highest contribution to the total emissions, whereas deceleration sequences have the least.

Nucleoplasmin Binds Histone H2A-H2B Dimers through Its Distal Face*

PubMed Central

Ramos, Isbaal; Martín-Benito, Jaime; Finn, Ron; Bretaña, Laura; Aloria, Kerman; Arizmendi, Jesús M.; Ausió, Juan; Muga, Arturo; Valpuesta, José M.; Prado, Adelina

2010-01-01

Nucleoplasmin (NP) is a pentameric chaperone that regulates the condensation state of chromatin extracting specific basic proteins from sperm chromatin and depositing H2A-H2B histone dimers. It has been proposed that histones could bind to either the lateral or distal face of the pentameric structure. Here, we combine different biochemical and biophysical techniques to show that natural, hyperphosphorylated NP can bind five H2A-H2B dimers and that the amount of bound ligand depends on the overall charge (phosphorylation level) of the chaperone. Three-dimensional reconstruction of NP/H2A-H2B complex carried out by electron microscopy reveals that histones interact with the chaperone distal face. Limited proteolysis and mass spectrometry indicate that the interaction results in protection of the histone fold and most of the H2A and H2B C-terminal tails. This structural information can help to understand the function of NP as a histone chaperone. PMID:20696766

BSM2 Plant-Wide Model construction and comparative analysis with other methodologies for integrated modelling.

PubMed

Grau, P; Vanrolleghem, P; Ayesa, E

2007-01-01

In this paper, a new methodology for integrated modelling of the WWTP has been used for the construction of the Benchmark Simulation Model N degrees 2 (BSM2). The transformations-approach proposed in this methodology does not require the development of specific transformers to interface unit process models and allows the construction of tailored models for a particular WWTP guaranteeing the mass and charge continuity for the whole model. The BSM2 PWM constructed as case study, is evaluated by means of simulations under different scenarios and its validity in reproducing water and sludge lines in WWTP is demonstrated. Furthermore the advantages that this methodology presents compared to other approaches for integrated modelling are verified in terms of flexibility and coherence.

Extended H2 synthesis for multiple degree-of-freedom controllers

NASA Technical Reports Server (NTRS)

Hampton, R. David; Knospe, Carl R.

1992-01-01

H2 synthesis techniques are developed for a general multiple-input-multiple-output (MIMO) system subject to both stochastic and deterministic disturbances. The H2 synthesis is extended by incorporation of anticipated disturbances power-spectral-density information into the controller-design process, as well as by frequency weightings of generalized coordinates and control inputs. The methodology is applied to a simple single-input-multiple-output (SIMO) problem, analogous to the type of vibration isolation problem anticipated in microgravity research experiments.

Full genomic analysis of an influenza A (H1N2) virus identified during 2009 pandemic in Eastern India: evidence of reassortment event between co-circulating A(H1N1)pdm09 and A/Brisbane/10/2007-like H3N2 strains.

PubMed

Mukherjee, Tapasi Roy; Agrawal, Anurodh S; Chakrabarti, Sekhar; Chawla-Sarkar, Mamta

2012-10-11

During the pandemic [Influenza A(H1N1)pdm09] period in 2009-2010, an influenza A (Inf-A) virus with H1N2 subtype (designated as A/Eastern India/N-1289/2009) was detected from a 25 years old male from Mizoram (North-eastern India). To characterize full genome of the H1N2 influenza virus. For initial detection of Influenza viruses, amplification of matrix protein (M) gene of Inf-A and B viruses was carried out by real time RT-PCR. Influenza A positive viruses are then further subtyped with HA and NA gene specific primers. Sequencing and the phylogenetic analysis was performed for the H1N2 strain to understand its origin. The outcome of this full genome study revealed a unique reassortment event where the N-1289 virus acquired it's HA gene from a 2009 pandemic H1N1 virus with swine origin and the other genes from H3N2-like viruses of human origin. This study provides information on possibility of occurrence of reassortment events during influenza season when infectivity is high and two different subtypes of Inf-A viruses co-circulate in same geographical location.

Final Hazard Categorization and Auditable Safety Analysis for the Remediation of the 118-D-1, 118-D-2, 118-D-3, 118-H-1, 118-H-2 and 118-H-3 Solid Waste Burial Grounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

T. J. Rodovsky

2006-03-01

This report presents the initial hazard categorization, final hazard categorization and auditable safety analysis for the remediation of the 118-D-1, 118-D-2, and 118-D-3 Burial Grounds located within the 100-D/DR Area of the Hanford Site and the 118-H-1, 118-H-2, and 118-H-3 Burial Grounds located within the 100-H Area of the Hanford Site.

Methodologies for launcher-payload coupled dynamic analysis

NASA Astrophysics Data System (ADS)

Fransen, S. H. J. A.

2012-06-01

An important step in the design and verification process of spacecraft structures is the coupled dynamic analysis with the launch vehicle in the low-frequency domain, also referred to as coupled loads analysis (CLA). The objective of such analyses is the computation of the dynamic environment of the spacecraft (payload) in terms of interface accelerations, interface forces, center of gravity (CoG) accelerations as well as the internal state of stress. In order to perform an efficient, fast and accurate launcher-payload coupled dynamic analysis, various methodologies have been applied and developed. The methods are related to substructuring techniques, data recovery techniques, the effects of prestress and fluids and time integration problems. The aim of this paper was to give an overview of these methodologies and to show why, how and where these techniques can be used in the process of launcher-payload coupled dynamic analysis. In addition, it will be shown how these methodologies fit together in a library of procedures which can be used with the MSC.Nastran™ solution sequences.

Rate Coefficients of C2H with C2H4, C2H6, and H2 from 150 to 359 K

NASA Technical Reports Server (NTRS)

Opansky, Brian J.; Leone, Stephen R.

1996-01-01

Rate coefficients for the reactions C2H with C2H4, C2H6, and H2 are measured over the temperature range 150-359 K using transient infrared laser absorption spectroscopy. The ethynyl radical is formed by photolysis of C2H2 with a pulsed excimer laser at 193 nm, and its transient absorption is monitored with a color center laser on the Q(sub 11)(9) line of the A(sup 2) Pi-Chi(sup 2) Sigma transition at 3593.68 cm(exp -1). Over the experimental temperature range 150-359 K the rate constants of C2H with C2H4, C2H6, and H2 can be fitted to the Arrhenius expressions k(sub C2H4) = (7.8 +/- 0.6) x 10(exp -11) exp[(134 +/- 44)/T], k(sub C2H6) = (3.5 +/- 0.3) x 10(exp -11) exp[(2.9 +/- 16)/T], and k(sub H2) = (1.2 +/- 0.3) x 10(exp -11) exp[(-998 +/- 57)]/T cm(exp 3) molecule(exp -1) sec(exp -1). The data for C2H with C2H4 and C2H6 indicate a negligible activation energy to product formation shown by the mild negative temperature dependence of both reactions. When the H2 data are plotted together with the most recent high-temperature results from 295 to 854 K, a slight curvature is observed. The H2 data can be fit to the non-Arrhenius form k(sub H2) = 9.2 x 10(exp -18) T(sup 2.17 +/- 0.50) exp[(-478 +/- 165)/T] cm(exp 3) molecules(exp -1) sec(exp -1). The curvature in the Arrhenius plot is discussed in terms of both quantum mechanical tunneling of the H atom from H2 to the C2H radical and bending mode contributions to the partition function.

Quantitative analysis of H2O and CO2 in cordierite using polarized FTIR spectroscopy

NASA Astrophysics Data System (ADS)

Della Ventura, Giancarlo; Radica, Francesco; Bellatreccia, Fabio; Cavallo, Andrea; Capitelli, Francesco; Harley, Simon

2012-11-01

We report a FTIR (Fourier transform infrared) study of a set of cordierite samples from different occurrence and with different H2O/CO2 content. The specimens were fully characterized by a combination of techniques including optical microscopy, single-crystal X-ray diffraction, EMPA (electron microprobe analysis), SIMS (secondary ion mass spectrometry), and FTIR spectroscopy. All cordierites are orthorhombic Ccmm. According to the EMPA data, the Si/Al ratio is always close to 5:4; X Mg ranges from 76.31 to 96.63, and additional octahedral constituents occur in very small amounts. Extraframework K and Ca are negligible, while Na reaches the values up to 0.84 apfu. SIMS shows H2O up to 1.52 and CO2 up to 1.11 wt%. Optically transparent single crystals were oriented using the spindle stage and examined by FTIR micro-spectroscopy under polarized light. On the basis of the polarizing behaviour, the observed bands were assigned to water molecules in two different orientations and to CO2 molecules in the structural channels. The IR spectra also show the presence of small amounts of CO in the samples. Refined integrated molar absorption coefficients were calibrated for the quantitative microanalysis of both H2O and CO2 in cordierite based on single-crystal polarized-light FTIR spectroscopy. For H2O the integrated molar coefficients for type I and type II water molecules (ν3 modes) were calculated separately and are [I]ɛ = 5,200 ± 700 l mol-1 cm-2 and [II]ɛ = 13,000 ± 3,000 l mol-1 cm-2, respectively. For CO2 the integrated coefficient is \\varepsilon_{{{{CO}}_{ 2} }} = 19,000 ± 2,000 l mol-1 cm-2.

Tyrosine phosphorylation of histone H2A by CK2 regulates transcriptional elongation

PubMed Central

Basnet, Harihar; Bessie Su, Xue; Tan, Yuliang; Meisenhelder, Jill; Merkurjev, Daria; Ohgi, Kenneth A.; Hunter, Tony; Pillus, Lorraine; Rosenfeld, Michael G.

2014-01-01

Post-translational histone modifications play critical roles in regulating transcription, the cell cycle, DNA replication and DNA damage repair1. The identification of new histone modifications critical for transcriptional regulation at initiation, elongation, or termination is of particular interest. Here, we report a new layer of regulation in transcriptional elongation that is conserved from yeast to mammals, based on a phosphorylation of a highly-conserved tyrosine residue, Y57, in histone H2A that is mediated by an unsuspected tyrosine kinase activity of casein kinase 2 (CK2). Mutation of H2A-Y57 in yeast or inhibition of CK2 activity impairs transcriptional elongation in yeast as well as in mammalian cells. Genome-wide binding analysis reveals that CK2α, the catalytic subunit of CK2, binds across RNA polymerase II-transcribed coding genes and active enhancers. Mutation of Y57 causes a loss of H2B mono-ubiquitylation as well as H3K4me3 and H3K79me3, histone marks associated with active transcription. Mechanistically, both CK2 inhibition and H2A-Y57F mutation enhance the H2B deubiquitylation activity of the SAGA complex, suggesting a critical role of this phosphorylation in coordinating the activity of the SAGA during transcription. Together, these results identify a new component of regulation in transcriptional elongation based on CK2-dependent tyrosine phosphorylation of the globular domain of H2A. PMID:25252977

Transportation networks : data, analysis, methodology development and visualization.

DOT National Transportation Integrated Search

2007-12-29

This project provides data compilation, analysis methodology and visualization methodology for the current network : data assets of the Alabama Department of Transportation (ALDOT). This study finds that ALDOT is faced with a : considerable number of...

Vibrational spectroscopy of NO + (H2O)n: Evidence for the intracluster reaction NO + (H2O)n --> H3O + (H2O)n - 2 (HONO) at n => 4

NASA Astrophysics Data System (ADS)

Choi, Jong-Ho; Kuwata, Keith T.; Haas, Bernd-Michael; Cao, Yibin; Johnson, Matthew S.; Okumura, Mitchio

1994-05-01

Infrared spectra of mass-selected clusters NO+(H2O)n for n=1 to 5 were recorded from 2700 to 3800 cm-1 by vibrational predissociation spectroscopy. Vibrational frequencies and intensities were also calculated for n=1 and 2 at the second-order Møller-Plesset (MP2) level, to aid in the interpretation of the spectra, and at the singles and doubles coupled cluster (CCSD) level energies of n=1 isomers were computed at the MP2 geometries. The smaller clusters (n=1 to 3) were complexes of H2O ligands bound to a nitrosonium ion NO+ core. They possessed perturbed H2O stretch bands and dissociated by loss of H2O. The H2O antisymmetric stretch was absent in n=1 and gradually increased in intensity with n. In the n=4 clusters, we found evidence for the beginning of a second solvation shell as well as the onset of an intracluster reaction that formed HONO. These clusters exhibited additional weak, broad bands between 3200 and 3400 cm-1 and two new minor photodissociation channels, loss of HONO and loss of two H2O molecules. The reaction appeared to go to completion within the n=5 clusters. The primary dissociation channel was loss of HONO, and seven vibrational bands were observed. From an analysis of the spectrum, we concluded that the n=5 cluster rearranged to form H3O+(H2O)3(HONO), i.e., an adduct of the reaction products.

Photochemical Generation of H_{2}NCNX, H_{2}NNCX, H_{2}NC(NX) (x = O, s) in Low-Temperature Matrices

NASA Astrophysics Data System (ADS)

Voros, Tamas; Lajgut, Gyozo Gyorgy; Magyarfalvi, Gabor; Tarczay, Gyorgy

2017-06-01

The [NH_{2}, C, N, O] and the [NH_{2}, C, N, S] systems were investigated by quantum-chemical computations and matrix-isolation spectroscopic methods. The equilibrium structures of the isomers and their relative energies were determined by CCSD(T) method. This was followed by the computation of the harmonic and anharmonic vibrational wavenumbers, infrared intensities, relative Raman activities and UV excitation energies. These computed data were used to assist the identification of products obtained by UV laser photolysis of 3,4-diaminofurazan, 3,4-diaminothiadiazole and 1,2,4-thiadiazole-3,5-diamine in low-temperature Ar and Kr matrices. Experimentally, first the precursors were studied by matrix-isolation IR and UV spectroscopic methods. Based on these UV spectra, different wavelengths were selected for photolysis. The irradiations, carried out by a tunable UV laser-light source, resulted in the decomposition of the precursors, and in the appearance of new bands in the IR spectra. Some of these bands were assigned to cyanamide (H_{2}NCN) and its isomer, the carbodiimide molecule (HNCNH), generated from H_{2}NCN. By the analysis of the relative absorbance vs. photolysis time curves, the other bands were grouped to three different species both for the O- and the S-containing systems. In the case of the O-containing isomers, these bands were assigned to the H_{2}NNCO:H_{2}NCN, and H_{2}NCNO:H_{2}NCN complexes, and to the ring-structure H_{2}NC(NO) isomer. In a similar way, the complexes of H_{2}NNCS and H_{2}NCNS with the H_{2}NCN, and H_{2}NC(NS) were also identified. 1,2,4-thiadiazole-3,5-diamine was also investigated in similar way like the above mentioned precursors. The results of this study also support the identification of the new S-containing isomers. Except for H_{2}NNCO and H_{2}NCNS, these molecules were not identified previously. It is expected that at least some of these species, like the methyl isocyanate (CH_{3}CNO) isomer, are present and could be

Characterization of mussel H2A.Z.2: a new H2A.Z variant preferentially expressed in germinal tissues from Mytilus.

PubMed

Rivera-Casas, Ciro; González-Romero, Rodrigo; Vizoso-Vazquez, Ángel; Cheema, Manjinder S; Cerdán, M Esperanza; Méndez, Josefina; Ausió, Juan; Eirin-Lopez, Jose M

2016-10-01

Histones are the fundamental constituents of the eukaryotic chromatin, facilitating the physical organization of DNA in chromosomes and participating in the regulation of its metabolism. The H2A family displays the largest number of variants among core histones, including the renowned H2A.X, macroH2A, H2A.B (Bbd), and H2A.Z. This latter variant is especially interesting because of its regulatory role and its differentiation into 2 functionally divergent variants (H2A.Z.1 and H2A.Z.2), further specializing the structure and function of vertebrate chromatin. In the present work we describe, for the first time, the presence of a second H2A.Z variant (H2A.Z.2) in the genome of a non-vertebrate animal, the mussel Mytilus. The molecular and evolutionary characterization of mussel H2A.Z.1 and H2A.Z.2 histones is consistent with their functional specialization, supported on sequence divergence at promoter and coding regions as well as on varying gene expression patterns. More precisely, the expression of H2A.Z.2 transcripts in gonadal tissue and its potential upregulation in response to genotoxic stress might be mirroring the specialization of this variant in DNA repair. Overall, the findings presented in this work complement recent reports describing the widespread presence of other histone variants across eukaryotes, supporting an ancestral origin and conserved role for histone variants in chromatin.

Phylogenetic analysis of H9N2 avian influenza viruses in Afghanistan (2016-2017).

PubMed

Hosseini, Hossein; Ghalyanchilangeroudi, Arash; Fallah Mehrabadi, Mohammad Hossein; Sediqian, Mohammad Saeed; Shayeganmehr, Arzhang; Ghafouri, Seyed Ali; Maghsoudloo, Hossein; Abdollahi, Hamed; Farahani, Reza Kh

2017-10-01

Avian influenza A virus (AIV) subtype H9N2 is the most prevalent subtype found in terrestrial poultry throughout Eurasia and has been isolated from poultry outbreaks worldwide. Tracheal tissue specimens from 100 commercial broiler flocks in Afghanistan were collected between 2016 and 2017. After real-time RT-PCR, AI-positive samples were further characterized. A part of the HA gene was amplified using RT-PCR and sequenced. The results of real-time RT-PCR showed that 40 percent of the flocks were AI positive. Phylogenetic studies showed that these H9N2 AIVs grouped within the Eurasian-lineage G1 AIVs and had a correlation with H9N2 AIV circulating in the poultry population of the neighboring countries over the past decade. Analysis of the amino acid sequence of HA revealed that the detected H9N2 viruses possessed molecular profiles suggestive of low pathogenicity and specificity for the avian-like SAα2,3 receptor, demonstrating their specificity for and adaptation to domestic poultry. The results of the current study provide great insights into H9N2 viruses circulating in Afghanistan's poultry industry and demonstrate the necessity of planning an applied policy aimed at controlling and managing H9N2 infection in Afghan poultry.

Emission of hydrogen sulfide (H2S) at a waterfall in a sewer: study of main factors affecting H2S emission and modeling approaches.

PubMed

Jung, Daniel; Hatrait, Laetitia; Gouello, Julien; Ponthieux, Arnaud; Parez, Vincent; Renner, Christophe

2017-11-01

Hydrogen sulfide (H 2 S) represents one of the main odorant gases emitted from sewer networks. A mathematical model can be a fast and low-cost tool for estimating its emission. This study investigates two approaches to modeling H 2 S gas transfer at a waterfall in a discharge manhole. The first approach is based on an adaptation of oxygen models for H 2 S emission at a waterfall and the second consists of a new model. An experimental set-up and a statistical data analysis allowed the main factors affecting H 2 S emission to be studied. A new model of the emission kinetics was developed using linear regression and taking into account H 2 S liquid concentration, waterfall height and fluid velocity at the outlet pipe of a rising main. Its prediction interval was estimated by the residual standard deviation (15.6%) up to a rate of 2.3 g H 2 S·h -1 . Finally, data coming from four sampling campaigns on sewer networks were used to perform simulations and compare predictions of all developed models.

Fire Support Requirements Methodology Study, Phase 2 Proceedings of the Fire Support Methodology Workshop

DTIC Science & Technology

1975-12-18

It was not immediatei- clear that the -approach- would- succeed in overcoming the deficiencies of present fire support methodologies which demand- an...support require analysis up to Level 6. They also felt that deficiencies in f technique were most serious at Levels 3, 4 and 5. It was accepted that...defined as: Tk2 = _Tkl ilk2 kl (2) Tkt = Tk,t-l - ’lMktMk,t-l + 𔃼kt ,t-2 I t > (3. where Mt refers to the-number of type k targets killed in time

Biochemical markers of bone turnover in diabetes patients--a meta-analysis, and a methodological study on the effects of glucose on bone markers.

PubMed

Starup-Linde, J; Eriksen, S A; Lykkeboe, S; Handberg, A; Vestergaard, P

2014-06-01

This study examined whether markers of bone turnover differ between individuals with and without diabetes. Bone markers showed heterogeneity between studies and were discrepant for markers of bone creation and markers of bone degradation. Bone markers may be of lesser value in diabetes due to heterogeneity. The aim of this meta-analysis was to compare existing literature regarding changes in bone markers among diabetics compared to healthy controls. To exclude that blood glucose levels among diabetes patients could influence the assays used for determining bone turnover markers, a methodological study was performed. Medline at Pubmed Embase, Cinahl, Svemed+, Cochrane library, and Bibliotek.dk was searched in August 2012. The studies should examine biochemical bone turnover among diabetes patients in comparison to controls in an observational design. In the methodological study, fasting blood samples were drawn from two individuals. Glucose was added to the blood samples in different concentrations and OC, CTX, and procollagen type 1 amino terminal propeptide were measured after 0, 1, 2, and 3 h. Twenty-two papers fulfilled the criteria for the meta-analysis. From the pooled data in the meta-analysis, the bone markers osteocalcin (OC) (-1.15 ng/ml [-1.78,-0.52]) and C-terminal cross-linked telopeptide (CTX) (-0.14 ng/ml [-0.22, -0.05]) were significantly lower among diabetes patients than non-diabetes patients, however other markers did not differ. All markers displayed very high heterogeneity by I2 statistics. In the methodological study, the addition of glucose did not significantly change the bone markers neither by level of glucose nor with increasing incubation time. The dissociative pattern of biochemical bone markers of bone formation and bone resorption present in diabetes patients is thus not caused by glucose per se but may be modulated by unknown factors associated with diabetes mellitus.

Analysis and methodology for aeronautical systems technology program planning

NASA Technical Reports Server (NTRS)

White, M. J.; Gershkoff, I.; Lamkin, S.

1983-01-01

A structured methodology was developed that allows the generation, analysis, and rank-ordering of system concepts by their benefits and costs, indicating the preferred order of implementation. The methodology is supported by a base of data on civil transport aircraft fleet growth projections and data on aircraft performance relating the contribution of each element of the aircraft to overall performance. The performance data are used to assess the benefits of proposed concepts. The methodology includes a computer program for performing the calculations needed to rank-order the concepts and compute their cumulative benefit-to-cost ratio. The use of the methodology and supporting data is illustrated through the analysis of actual system concepts from various sources.

Recent Methodology in Ginseng Analysis

PubMed Central

Baek, Seung-Hoon; Bae, Ok-Nam; Park, Jeong Hill

2012-01-01

As much as the popularity of ginseng in herbal prescriptions or remedies, ginseng has become the focus of research in many scientific fields. Analytical methodologies for ginseng, referred to as ginseng analysis hereafter, have been developed for bioactive component discovery, phytochemical profiling, quality control, and pharmacokinetic studies. This review summarizes the most recent advances in ginseng analysis in the past half-decade including emerging techniques and analytical trends. Ginseng analysis includes all of the leading analytical tools and serves as a representative model for the analytical research of herbal medicines. PMID:23717112

Improving image segmentation performance and quantitative analysis via a computer-aided grading methodology for optical coherence tomography retinal image analysis.

PubMed

Debuc, Delia Cabrera; Salinas, Harry M; Ranganathan, Sudarshan; Tátrai, Erika; Gao, Wei; Shen, Meixiao; Wang, Jianhua; Somfai, Gábor M; Puliafito, Carmen A

2010-01-01

We demonstrate quantitative analysis and error correction of optical coherence tomography (OCT) retinal images by using a custom-built, computer-aided grading methodology. A total of 60 Stratus OCT (Carl Zeiss Meditec, Dublin, California) B-scans collected from ten normal healthy eyes are analyzed by two independent graders. The average retinal thickness per macular region is compared with the automated Stratus OCT results. Intergrader and intragrader reproducibility is calculated by Bland-Altman plots of the mean difference between both gradings and by Pearson correlation coefficients. In addition, the correlation between Stratus OCT and our methodology-derived thickness is also presented. The mean thickness difference between Stratus OCT and our methodology is 6.53 microm and 26.71 microm when using the inner segment/outer segment (IS/OS) junction and outer segment/retinal pigment epithelium (OS/RPE) junction as the outer retinal border, respectively. Overall, the median of the thickness differences as a percentage of the mean thickness is less than 1% and 2% for the intragrader and intergrader reproducibility test, respectively. The measurement accuracy range of the OCT retinal image analysis (OCTRIMA) algorithm is between 0.27 and 1.47 microm and 0.6 and 1.76 microm for the intragrader and intergrader reproducibility tests, respectively. Pearson correlation coefficients demonstrate R(2)>0.98 for all Early Treatment Diabetic Retinopathy Study (ETDRS) regions. Our methodology facilitates a more robust and localized quantification of the retinal structure in normal healthy controls and patients with clinically significant intraretinal features.

Deposition of Ni nanoparticles onto porous supports using supercritical CO2: effect of the precursor and reduction methodology.

PubMed

Morère, Jacobo; Royuela, Sergio; Asensio, Guillermo; Palomino, Pablo; Enciso, Eduardo; Pando, Concepción; Cabañas, Albertina

2015-12-28

The deposition of Ni nanoparticles into porous supports is very important in catalysis. In this paper, we explore the use of supercritical CO(2) (scCO(2)) as a green solvent to deposit Ni nanoparticles on mesoporous SiO2 SBA-15 and a carbon xerogel. The good transport properties of scCO(2) allowed the efficient penetration of metal precursors dissolved in scCO(2) within the pores of the support without damaging its structure. Nickel hexafluoroacetylacetonate hydrate, nickel acetylacetonate, bis(cyclopentadienyl)nickel, Ni(NO(3))2⋅6H(2)O and NiCl(2)⋅6H(2)O were tried as precursors. Different methodologies were used: impregnation in scCO(2) and reduction in H(2)/N(2) at 400°C and low pressure, reactive deposition using H(2) at 200-250°C in scCO(2) and reactive deposition using ethanol at 150-200°C in scCO(2). The effect of precursor and methodology on the nickel particle size and the material homogeneity (on the different substrates) was analysed. This technology offers many opportunities in the preparation of metal-nanostructured materials. © 2015 The Author(s).

Oxyhydroxide of metallic nanowires in a molecular H2O and H2O2 environment and their effects on mechanical properties.

PubMed

Aral, Gurcan; Islam, Md Mahbubul; Wang, Yun-Jiang; Ogata, Shigenobu; Duin, Adri C T van

2018-06-14

To avoid unexpected environmental mechanical failure, there is a strong need to fully understand the details of the oxidation process and intrinsic mechanical properties of reactive metallic iron (Fe) nanowires (NWs) under various aqueous reactive environmental conditions. Herein, we employed ReaxFF reactive molecular dynamics (MD) simulations to elucidate the oxidation of Fe NWs exposed to molecular water (H2O) and hydrogen peroxide (H2O2) environment, and the influence of the oxide shell layer on the tensile mechanical deformation properties of Fe NWs. Our structural analysis shows that oxidation of Fe NWs occurs with the formation of different iron oxide and hydroxide phases in the aqueous molecular H2O and H2O2 oxidizing environments. We observe that the resulting microstructure due to pre-oxide shell layer formation reduces the mechanical stress via increasing the initial defect sites in the vicinity of the oxide region to facilitate the onset of plastic deformation during tensile loading. Specifically, the oxide layer of Fe NWs formed in the H2O2 environment has a relatively significant effect on the deterioration of the mechanical properties of Fe NWs. The weakening of the yield stress and Young modulus of H2O2 oxidized Fe NWs indicates the important role of local oxide microstructures on mechanical deformation properties of individual Fe NWs. Notably, deformation twinning is found as the primary mechanical plastic deformation mechanism of all Fe NWs, but it is initially observed at low strain and stress level for the oxidized Fe NWs.

The methodology of semantic analysis for extracting physical effects

NASA Astrophysics Data System (ADS)

Fomenkova, M. A.; Kamaev, V. A.; Korobkin, D. M.; Fomenkov, S. A.

2017-01-01

The paper represents new methodology of semantic analysis for physical effects extracting. This methodology is based on the Tuzov ontology that formally describes the Russian language. In this paper, semantic patterns were described to extract structural physical information in the form of physical effects. A new algorithm of text analysis was described.

A quantitative flood risk analysis methodology for urban areas with integration of social research data

NASA Astrophysics Data System (ADS)

Escuder-Bueno, I.; Castillo-Rodríguez, J. T.; Zechner, S.; Jöbstl, C.; Perales-Momparler, S.; Petaccia, G.

2012-09-01

Risk analysis has become a top priority for authorities and stakeholders in many European countries, with the aim of reducing flooding risk, considering the population's needs and improving risk awareness. Within this context, two methodological pieces have been developed in the period 2009-2011 within the SUFRI project (Sustainable Strategies of Urban Flood Risk Management with non-structural measures to cope with the residual risk, 2nd ERA-Net CRUE Funding Initiative). First, the "SUFRI Methodology for pluvial and river flooding risk assessment in urban areas to inform decision-making" provides a comprehensive and quantitative tool for flood risk analysis. Second, the "Methodology for investigation of risk awareness of the population concerned" presents the basis to estimate current risk from a social perspective and identify tendencies in the way floods are understood by citizens. Outcomes of both methods are integrated in this paper with the aim of informing decision making on non-structural protection measures. The results of two case studies are shown to illustrate practical applications of this developed approach. The main advantage of applying the methodology herein presented consists in providing a quantitative estimation of flooding risk before and after investing in non-structural risk mitigation measures. It can be of great interest for decision makers as it provides rational and solid information.

A methodology to estimate uncertainty for emission projections through sensitivity analysis.

PubMed

Lumbreras, Julio; de Andrés, Juan Manuel; Pérez, Javier; Borge, Rafael; de la Paz, David; Rodríguez, María Encarnación

2015-04-01

Air pollution abatement policies must be based on quantitative information on current and future emissions of pollutants. As emission projections uncertainties are inevitable and traditional statistical treatments of uncertainty are highly time/resources consuming, a simplified methodology for nonstatistical uncertainty estimation based on sensitivity analysis is presented in this work. The methodology was applied to the "with measures" scenario for Spain, concretely over the 12 highest emitting sectors regarding greenhouse gas and air pollutants emissions. Examples of methodology application for two important sectors (power plants, and agriculture and livestock) are shown and explained in depth. Uncertainty bands were obtained up to 2020 by modifying the driving factors of the 12 selected sectors and the methodology was tested against a recomputed emission trend in a low economic-growth perspective and official figures for 2010, showing a very good performance. A solid understanding and quantification of uncertainties related to atmospheric emission inventories and projections provide useful information for policy negotiations. However, as many of those uncertainties are irreducible, there is an interest on how they could be managed in order to derive robust policy conclusions. Taking this into account, a method developed to use sensitivity analysis as a source of information to derive nonstatistical uncertainty bands for emission projections is presented and applied to Spain. This method simplifies uncertainty assessment and allows other countries to take advantage of their sensitivity analyses.

PPIs Prevent Aspirin-Induced Gastrointestinal Bleeding Better than H2RAs. A Systematic Review and Meta-analysis.

PubMed

Szabó, Imre L; Mátics, Robert; Hegyi, Peter; Garami, Andras; Illés, Anita; Sarlós, Patricia; Bajor, Judit; Szűcs, Akos; Mosztbacher, Dora; Márta, Katalin; Szemes, Kata; Csekő, Kata; Kővári, Balint; Rumbus, Zoltan; Vincze, Áron

2017-12-01

Aspirin is one of the most widely used medication for its analgesic and anti-platelet properties and thus a major cause for gastrointestinal (GI) bleeding. This study compared the preventive effect of histamine-2 receptor antagonists (H2RAs) and proton-pump inhibitors (PPIs) against chronic low-dose aspirin (LDA)-related GI bleeding and ulcer formation. Electronic databases of Pubmed, Embase and Cochrane Central Register of Controlled Trials were searched for human observations (randomised controlled trials and observational studies) comparing the long term effects of PPIs and H2RAs treatment in the prevention of GI bleeding or ulcer formation in patients on chronic LDA treatment listed up till September 30, 2016. Two independent authors searched databases using PICO questions (aspirin, H2RA, PPI, GI bleeding or ulcer), and reviewed abstracts and articles for comprehensive studies keeping adequate study quality. Data of weighted odds ratios were statistically evaluated using Comprehensive Metaanalysis (Biostat, Inc., Engelwood, MJ, USA), potential bias was checked. Nine studies for GI bleeding and eight studies for ulcer formation were found meeting inclusion criteria, altogether 1,879 patients were included into review. The H2RAs prevented less effectively LDA-related GI bleeding (OR= 2.102, 95% CI: 1.008-4.385, p<0.048) and ulcer formation (OR= 2.257, 95% CI: 1.277-3.989, p<0.005) than PPIs. The meta-analysis showed that H2RAs were less effective in the prevention of LDA-related GI bleeding and ulcer formation suggesting the preferable usage of PPIs in case of tolerance.

The role played by amine and ethyl group in the reversible thermochromic process of [(C2H5)2NH2]2CuCl4 probing by FTIR and 2D-COS analysis

NASA Astrophysics Data System (ADS)

Xie, Dongjin; Xu, Jing; Cheng, Haifeng; Wang, Nannan; Zhou, Qun

2018-06-01

Thermochromic compound [(C2H5)2NH2]2CuCl4 displays a solid-solid phase transition at 52 °C apparent with color changing from green to yellow, induced by the geometry of [CuCl4]2- anion (regarded as chromophore of the compound) ranging from square-planar to flattened tetrahedral structure. Fourier transform infrared (FTIR) spectroscopy and two-dimensional correlation (2D-COS) analysis have been applied to study the role played by the amine and ethyl group of the ammonium cation during the phase transition process in heating and cooling process. With temperature increasing, strength weakening of the N-H…Cl H-bond and thermal disordering of the alkyl chain both occur in the phase transition. 2D-COS analysis reveals the N-H…Cl H-bond responds to increasing temperature in the first place, and may the dominating driving force for the structure variation of [CuCl4]2- anion. Although the thermochromic process of [(C2H5)2NH2]2CuCl4 is a reversible process, the sequential order of the variation of NH2+ and alkyl group of [(C2H5)2NH2]2CuCl4 derived by 2D-COS analysis during heating and cooling process are reverse, indicating the dynamic process of the phase transition is not perfect reversible. The existence of undercooling phenomenon in the cooling process has been revealed by 2D-COS analysis.

Vibrational investigations of CO2-H2O, CO2-(H2O)2, and (CO2)2-H2O complexes isolated in solid neon.

PubMed

Soulard, P; Tremblay, B

2015-12-14

The van der Waals complex of H2O with CO2 has attracted considerable theoretical interest as a typical example of a weak binding complex with a dissociation energy less than 3 kcal/mol. Up to now, experimental vibrational data are sparse. We have studied by FTIR the complexes involving CO2 and water molecules in solid neon. Many new absorption bands close to the well known monomers fundamentals give evidence for at least three (CO2)n-(H2O)m complexes, noted n:m. Concentration effects combined with a detailed vibrational analysis allow for the identification of sixteen, twelve, and five transitions for the 1:1, 1:2, and 2:1 complexes, respectively. Careful examination of the far infrared spectral region allows the assignment of several 1:1 and 1:2 intermolecular modes, confirmed by the observation of combinations of intra + intermolecular transitions, and anharmonic coupling constants have been derived. Our results demonstrate the high sensibility of the solid neon isolation to investigate the hydrogen-bonded complexes in contrast with the gas phase experiments for which two quanta transitions cannot be easily observed.

Atmospheric H sub 2 O sub 2 field measurements in a tropical environment: Bahia, Brazil

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jacob, P.; Tavares, T.M.; Rocha, V.C.

1988-09-01

Concentrations of H{sub 2}O{sub 2} in atmospheric gas and liquid phases were determined for the first time in the South Hemisphere. Measurements were taken in the Salvador area, Bahia, 13{degree}S, 38.3{degree}W, both at the seaside and 500m away from it, as well as at 270km inland, during March-April 1988. Gaseous samples were taken by cryogenic technique and rain by wet only collection. Analyses were performed by the peroxyoxalate chemiluminescence method. This methodology is the same used at Dortmund University and intercalibration was carried out allowing for unrestricted comparisons between previous results from Germany with present ones. Field measurements showed themore » following: a- H{sub 2}O{sub 2} absolute concentrations in the gas phase ranged from 200 ppt to 3.9 ppb, which is roughly five times that of Dortmund. b-Diurnal variation show maximum concentrations in early afternoon, somewhat earlier than the corresponding ones for Germany. Decreasing concentration during night in Bahia are most probably connected with condensation processes, for an increase in relative humidity reaching 100% is found in most cases at this time. c- H{sub 2}O{sub 2} in rain during daytime varied between 600-6770 ppbw, averaging 2337 ppbw, which is five times greater than daytime summer rain in Dortmund.« less

Full cost accounting in the analysis of separated waste collection efficiency: A methodological proposal.

PubMed

D'Onza, Giuseppe; Greco, Giulio; Allegrini, Marco

2016-02-01

Recycling implies additional costs for separated municipal solid waste (MSW) collection. The aim of the present study is to propose and implement a management tool - the full cost accounting (FCA) method - to calculate the full collection costs of different types of waste. Our analysis aims for a better understanding of the difficulties of putting FCA into practice in the MSW sector. We propose a FCA methodology that uses standard cost and actual quantities to calculate the collection costs of separate and undifferentiated waste. Our methodology allows cost efficiency analysis and benchmarking, overcoming problems related to firm-specific accounting choices, earnings management policies and purchase policies. Our methodology allows benchmarking and variance analysis that can be used to identify the causes of off-standards performance and guide managers to deploy resources more efficiently. Our methodology can be implemented by companies lacking a sophisticated management accounting system. Copyright © 2015 Elsevier Ltd. All rights reserved.

Hydrothermal synthesis, structural elucidation, spectroscopic studies, thermal behavior and luminescence properties of a new 3-d compound: FeAlF2(C10H8N2)(HPO4)2(H2O)

NASA Astrophysics Data System (ADS)

Bouzidia, Nabaa; Salah, Najet; Hamdi, Besma; Ben Salah, Abdelhamid

2017-04-01

The study of metal phosphate has been a proactive field of research thanks to its applied and scientific importance, especially in terms of the development of optical devices such as solid state lasers as well as optical fibers. The present paper seeks to investigate the synthesis, crystal structure, elemental analysis and properties of FeAlF2(C10H8N2)(HPO4)2(H2O) compound investigated by spectroscopic studies (FT-IR and FT-Raman), thermal behavior and luminescence. The Hirshfeld surface analysis and 2-D fingerprint plot have been performed to explore the behavior of these weak interactions and crystal cohesion. This investigation shows that the molecules are connected by hydrogen bonds of the type Osbnd H⋯O and Osbnd H⋯F. In addition, the 2,2'‒bipyridine ligand plays a significant role in the construction of 3-D supramolecular framework via π‒π stacking. FT‒IR and FT‒Raman spectra were used so as to ease the responsibilities of the vibration modes of the title compound. The thermal analysis (TGA) study shows a mass loss evolution as a temperature function. Finally, the optical properties were evaluated by photoluminescence spectroscopy.

Methodology for object-oriented real-time systems analysis and design: Software engineering

NASA Technical Reports Server (NTRS)

Schoeffler, James D.

1991-01-01

Successful application of software engineering methodologies requires an integrated analysis and design life-cycle in which the various phases flow smoothly 'seamlessly' from analysis through design to implementation. Furthermore, different analysis methodologies often lead to different structuring of the system so that the transition from analysis to design may be awkward depending on the design methodology to be used. This is especially important when object-oriented programming is to be used for implementation when the original specification and perhaps high-level design is non-object oriented. Two approaches to real-time systems analysis which can lead to an object-oriented design are contrasted: (1) modeling the system using structured analysis with real-time extensions which emphasizes data and control flows followed by the abstraction of objects where the operations or methods of the objects correspond to processes in the data flow diagrams and then design in terms of these objects; and (2) modeling the system from the beginning as a set of naturally occurring concurrent entities (objects) each having its own time-behavior defined by a set of states and state-transition rules and seamlessly transforming the analysis models into high-level design models. A new concept of a 'real-time systems-analysis object' is introduced and becomes the basic building block of a series of seamlessly-connected models which progress from the object-oriented real-time systems analysis and design system analysis logical models through the physical architectural models and the high-level design stages. The methodology is appropriate to the overall specification including hardware and software modules. In software modules, the systems analysis objects are transformed into software objects.

Functional crosstalk between histone H2B ubiquitylation and H2A modifications and variants.

PubMed

Wojcik, Felix; Dann, Geoffrey P; Beh, Leslie Y; Debelouchina, Galia T; Hofmann, Raphael; Muir, Tom W

2018-04-11

Ubiquitylation of histone H2B at lysine residue 120 (H2BK120ub) is a prominent histone posttranslational modification (PTM) associated with the actively transcribed genome. Although H2BK120ub triggers several critical downstream histone modification pathways and changes in chromatin structure, less is known about the regulation of the ubiquitylation reaction itself, in particular with respect to the modification status of the chromatin substrate. Here we employ an unbiased library screening approach to profile the impact of pre-existing chromatin modifications on de novo ubiquitylation of H2BK120 by the cognate human E2:E3 ligase pair, UBE2A:RNF20/40. Deposition of H2BK120ub is found to be highly sensitive to PTMs on the N-terminal tail of histone H2A, a crosstalk that extends to the common histone variant H2A.Z. Based on a series of biochemical and cell-based studies, we propose that this crosstalk contributes to the spatial organization of H2BK120ub on gene bodies, and is thus important for transcriptional regulation.

An H2A Histone Isotype, H2ac, Associates with Telomere and Maintains Telomere Integrity

PubMed Central

Tzeng, Tsai-Yu; Lin, I-Hsuan; Hsu, Ming-Ta

2016-01-01

Telomeres are capped at the ends of eukaryotic chromosomes and are composed of TTAGGG repeats bound to the shelterin complex. Here we report that a replication-dependent histone H2A isotype, H2ac, was associated with telomeres in human cells and co-immunoprecipitates with telomere repeat factor 2 (TRF2) and protection of telomeres protein 1 (POT1), whereas other histone H2A isotypes and mutations of H2ac did not bind to telomeres or these two proteins. The amino terminal basic domain of TRF2 was necessary for the association with H2ac and for the recruitment of H2ac to telomeres. Depletion of H2ac led to loss of telomeric repeat sequences, the appearance of dysfunctional telomeres, and chromosomal instability, including chromosomal breaks and anaphase bridges, as well as accumulation of telomere-associated DNA damage factors in H2ac depleted cells. Additionally, knockdown of H2ac elicits an ATM-dependent DNA damage response at telomeres and depletion of XPF protects telomeres against H2ac-deficiency-induced G-strand overhangs loss and DNA damage response, and prevents chromosomal instability. These findings suggest that the H2A isotype, H2ac, plays an essential role in maintaining telomere functional integrity. PMID:27228173

GetReal in network meta-analysis: a review of the methodology.

PubMed

Efthimiou, Orestis; Debray, Thomas P A; van Valkenhoef, Gert; Trelle, Sven; Panayidou, Klea; Moons, Karel G M; Reitsma, Johannes B; Shang, Aijing; Salanti, Georgia

2016-09-01

Pairwise meta-analysis is an established statistical tool for synthesizing evidence from multiple trials, but it is informative only about the relative efficacy of two specific interventions. The usefulness of pairwise meta-analysis is thus limited in real-life medical practice, where many competing interventions may be available for a certain condition and studies informing some of the pairwise comparisons may be lacking. This commonly encountered scenario has led to the development of network meta-analysis (NMA). In the last decade, several applications, methodological developments, and empirical studies in NMA have been published, and the area is thriving as its relevance to public health is increasingly recognized. This article presents a review of the relevant literature on NMA methodology aiming to pinpoint the developments that have appeared in the field. Copyright © 2016 John Wiley & Sons, Ltd. Copyright © 2016 John Wiley & Sons, Ltd.

Online analysis of H2S and SO2 via advanced mid-infrared gas sensors.

PubMed

Petruci, João Flavio da Silveira; Wilk, Andreas; Cardoso, Arnaldo Alves; Mizaikoff, Boris

2015-10-06

Volatile sulfur compounds (VSCs) are among the most prevalent emitted pollutants in urban and rural atmospheres. Mainly because of the versatility of sulfur regarding its oxidation state (2- to 6+), VSCs are present in a wide variety of redox-environments, concentration levels, and molar ratios. Among the VSCs, hydrogen sulfide and sulfur dioxide are considered most relevant and have simultaneously been detected within naturally and anthropogenically caused emission events (e.g., volcano emissions, food production and industries, coal pyrolysis, and various biological activities). Next to their presence as pollutants, changes within their molar ratio may also indicate natural anomalies. Prior to analysis, H2S- and SO2-containing samples are usually preconcentrated via solid sorbents and are then detected by gas chromatographic techniques. However, such analytical strategies may be of limited selectivity, and the dimensions and operation modalities of the involved instruments prevent routine field usage. In this contribution, we therefore describe an innovative portable mid-infrared chemical sensor for simultaneously determining and quantifying gaseous H2S and SO2 via coupling a substrate-integrated hollow waveguides (iHWG) serving as a highly miniaturized mid-infrared photon conduit and gas cell with a custom-made preconcentration tube and an in-line UV-converter device. Both species were collected onto a solid sorbent within the preconcentrator and then released by thermal desorption into the UV-device. Hydrogen sulfide is detected by UV-assisted quantitative conversion of the rather weak IR-absorber H2S into SO2, which provides a significantly more pronounced and distinctively detectable rovibrational signature. Modulation of the UV-device system (i.e., UV-lamp on/off) enables discriminating between SO2 generated from H2S conversion and abundant SO2 signals. After optimization of the operational parameters, calibrations in the range of 0.75-10 ppmv with a limit

Scanning electron microscopy, X-ray diffraction and thermal analysis study of the TiH{sub 2} foaming agent

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mandrino, Djordje, E-mail: djordje.mandrino@imt.si; Paulin, Irena; Skapin, Sreco D.

2012-10-15

The decomposition of commercially available TiH{sub 2} was investigated while performing different thermal treatments. TiH{sub 2} powder, which is widely used as a foaming agent, was heat treated at 450 Degree-Sign C for various times, from 15 min to 120 min. Scanning electron microscopy (SEM) images of the surfaces at different magnifications were obtained and interpreted. A Bragg-Brentano X-ray diffractometer was used to measure the X-ray diffraction (XRD) spectra on all five samples. A close examination of the diffraction spectra showed that for an as-received sample and samples undergoing the longest thermal treatment (1 and 2 h) these spectra canmore » be explained as deriving from cubic TiH{sub 1.924}, while for the other two samples they can be explained as deriving from tetragonal TiH{sub 1.924}. A constant-unit-cell-volume phase transition between the cubic and tetragonal phases in TiH{sub 2-y}-type compounds had been described in the literature. The unit-cell parameters obtained from measured spectra confirm that within the measurement uncertainty the unit-cell volume is indeed constant in all five samples. Thermo-gravimetry (TG) and differential thermal analysis (DTA) measurements were performed on all the samples, showing that the intensity of the dehydrogenation depends on the previous treatment of the TiH{sub 2}. After the thermal analysis XRD of the samples was performed again and the material was found to exhibit a Ti-like unit cell, but slightly enlarged due to the unreleased hydrogen. - Highlights: Black-Right-Pointing-Pointer TiH{sub 2} samples were cubic or tetragonal TiH{sub 1.924} Black-Right-Pointing-Pointer Onset of the hydrogen release temperature increases with the pre-treatment time. Black-Right-Pointing-Pointer Thermal dehydrogenation for the as-prepared TiH{sub 2} is a three-step process. Black-Right-Pointing-Pointer After thermal analysis 2 residual hydrogen TiH{sub x} phases, close to {alpha}Ti, appeared.« less

Structural instabilities and wrinkles at the grain boundaries in 2-D h-BN: a first-principles analysis.

PubMed

Singh, Anjali; Waghmare, Umesh V

2014-10-21

The structure of grain boundaries (GBs) or interfaces between nano-forms of carbon determines their evolution into 3-D forms with nano-scale architecture. Here, we present a general framework for the construction of interfaces in 2-D h-BN and graphene in terms of (a) stacking faults and (b) growth faults, using first-principles density functional theoretical analysis. Such interfaces or GBs involve deviation from their ideal hexagonal lattice structure. We show that a stacking fault involves a linkage of rhombal and octagonal rings (4 : 8), and a growth fault involves a linkage of paired pentagonal and octagonal rings (5 : 5 : 8). While a growth fault is energetically more stable than a stacking fault in graphene, the polarity of B and N leads to the reversal of their relative stability in h-BN. We show that the planar structure of these interfacing grains exhibits instability with respect to buckling (out-of-plane deformation), which results in the formation of a wrinkle at the grain boundary (GB) and rippling of the structure. Our analysis leads to prediction of new types of low-energy GBs of 2-D h-BN and graphene. Our results for electronic and vibrational signatures of these interfaces and an STM image of the most stable interface will facilitate their experimental characterization, particularly of the wrinkles forming spontaneously at these interfaces.

Investigation of preparation techniques for δ2H analysis of keratin materials and a proposed analytical protocol

USGS Publications Warehouse

Qi, H.; Coplen, T.B.

2011-01-01

Accurate hydrogen isotopic measurements of keratin materials have been a challenge due to exchangeable hydrogen in the sample matrix and the paucity of appropriate isotopic reference materials for calibration. We found that the most reproducible δ2HVSMOW-SLAP and mole fraction of exchangeable hydrogen, x(H)ex, of keratin materials were measured with equilibration at ambient temperature using two desiccators and two different equilibration waters with two sets of the keratin materials for 6 days. Following equilibration, drying the keratin materials in a vacuum oven for 4 days at 60 °C was most critical. The δ2H analysis protocol also includes interspersing isotopic reference waters in silver tubes among samples in the carousel of a thermal conversion elemental analyzer (TC/EA) reduction unit. Using this analytical protocol, δ2HVSMOW-SLAP values of the non-exchangeable fractions of USGS42 and USGS43 human-hair isotopic reference materials were determined to be –78.5 ± 2.3 ‰ and –50.3 ± 2.8 ‰, respectively. The measured x(H)ex values of keratin materials analyzed with steam equilibration and N2 drying were substantially higher than those previously published, and dry N2 purging was unable to remove absorbed moisture completely, even with overnight purging. The δ2H values of keratin materials measured with steam equilibration were about 10 ‰ lower than values determined with equilibration in desiccators at ambient temperatures when on-line evacuation was used to dry samples. With steam equilibrations the x(H)ex of commercial keratin powder was as high as 28 %. Using human-hair isotopic reference materials to calibrate other keratin materials, such as hoof or horn, can introduce bias in δ2H measurements because the amount of absorbed water and the x(H)ex values may differ from those of unknown samples. Correct δ2HVSMOW-SLAP values of the non-exchangeable fractions of unknown human-hair samples can be determined with atmospheric moisture

Working with "H2S": facts and apparent artifacts.

PubMed

Wedmann, Rudolf; Bertlein, Sarah; Macinkovic, Igor; Böltz, Sebastian; Miljkovic, Jan Lj; Muñoz, Luis E; Herrmann, Martin; Filipovic, Milos R

2014-09-15

Hydrogen sulfide (H2S) is an important signaling molecule with physiological endpoints similar to those of nitric oxide (NO). Growing interest in its physiological roles and pharmacological potential has led to large sets of contradictory data. The principle cause of these discrepancies can be the common neglect of some of the basic H2S chemistry. This study investigates how the experimental outcome when working with H2S depends on its source and dose and the methodology employed. We show that commercially available NaHS should be avoided and that traces of metal ions should be removed because these can reduce intramolecular disulfides and change protein structure. Furthermore, high H2S concentrations may lead to a complete inhibition of cell respiration, mitochondrial membrane potential depolarization and superoxide generation, which should be considered when discussing the biological effects observed upon treatment with high concentrations of H2S. In addition, we provide chemical evidence that H2S can directly react with superoxide. H2S is also capable of reducing cytochrome c(3+) with the concomitant formation of superoxide. H2S does not directly react with nitrite but with NO electrodes that detect H2S. In addition, H2S interferes with the Griess reaction and should therefore be removed from the solution by Cd(2+) or Zn(2+) precipitation prior to nitrite quantification. 2-Phenyl-4,4,5,5-tetramethylimidazoline-1-oxyl 3-oxide (PTIO) is reduced by H2S, and its use should be avoided in combination with H2S. All these constraints must be taken into account when working with H2S to ensure valid data. Copyright © 2014 Elsevier Inc. All rights reserved.

Genome-wide Analysis of the H3K4 Histone Demethylase RBP2 Reveals a Transcriptional Program Controlling Differentiation

PubMed Central

Lopez-Bigas, Nuria; Kisiel, Tomasz A.; DeWaal, Dannielle C.; Holmes, Katie B.; Volkert, Tom L.; Gupta, Sumeet; Love, Jennifer; Murray, Heather L.; Young, Richard A.; Benevolenskaya, Elizaveta V.

2010-01-01

SUMMARY Retinoblastoma protein (pRB) mediates cell-cycle withdrawal and differentiation by interacting with a variety of proteins. RB-Binding Protein 2 (RBP2) has been shown to be a key effector. We sought to determine transcriptional regulation by RBP2 genome-wide by using location analysis and gene expression profiling experiments. We describe that RBP2 shows high correlation with the presence of H3K4me3 and its target genes are separated into two functionally distinct classes: differentiation-independent and differentiation-dependent genes. The former class is enriched by genes that encode mitochondrial proteins, while the latter is represented by cell-cycle genes. We demonstrate the role of RBP2 in mitochondrial biogenesis, which involves regulation of H3K4me3-modified nucleosomes. Analysis of expression changes upon RBP2 depletion depicted genes with a signature of differentiation control, analogous to the changes seen upon reintroduction of pRB. We conclude that, during differentiation, RBP2 exerts inhibitory effects on multiple genes through direct interaction with their promoters. PMID:18722178

Genomic analysis of influenza A virus from captive wild boars in Brazil reveals a human-like H1N2 influenza virus.

PubMed

Biondo, Natalha; Schaefer, Rejane; Gava, Danielle; Cantão, Mauricio E; Silveira, Simone; Mores, Marcos A Z; Ciacci-Zanella, Janice R; Barcellos, David E S N

2014-01-10

Influenza is a viral disease that affects human and several animal species. In Brazil, H1N1, H3N2 and 2009 pandemic H1N1 A(H1N1)pdm09 influenza A viruses (IAV) circulate in domestic swine herds. Wild boars are also susceptible to IAV infection but in Brazil until this moment there are no reports of IAV infection in wild boars or in captive wild boars populations. Herein the occurrence of IAV in captive wild boars with the presence of lung consolidation lesions during slaughter was investigated. Lung samples were screened by RT-PCR for IAV detection. IAV positive samples were further analyzed by quantitative real-time PCR (qRRT-PCR), virus isolation, genomic sequencing, histopathology and immunohistochemistry (IHC). Eleven out of 60 lungs (18.3%) were positive for IAV by RT-PCR and seven out of the eleven were also positive for A(H1N1)pdm09 by qRRT-PCR. Chronic diffuse bronchopneumonia was observed in all samples and IHC analysis was negative for influenza A antigen. Full genes segments of H1N2 IAV were sequenced using Illumina's genome analyzer platform (MiSeq). The genomic analysis revealed that the HA and NA genes clustered with IAVs of the human lineage and the six internal genes were derived from the H1N1pdm09 IAV. This is the first report of a reassortant human-like H1N2 influenza virus infection in captive wild boars in Brazil and indicates the need to monitor IAV evolution in Suidae populations. Copyright © 2013 Elsevier B.V. All rights reserved.

Improving image segmentation performance and quantitative analysis via a computer-aided grading methodology for optical coherence tomography retinal image analysis

NASA Astrophysics Data System (ADS)

Cabrera Debuc, Delia; Salinas, Harry M.; Ranganathan, Sudarshan; Tátrai, Erika; Gao, Wei; Shen, Meixiao; Wang, Jianhua; Somfai, Gábor M.; Puliafito, Carmen A.

2010-07-01

We demonstrate quantitative analysis and error correction of optical coherence tomography (OCT) retinal images by using a custom-built, computer-aided grading methodology. A total of 60 Stratus OCT (Carl Zeiss Meditec, Dublin, California) B-scans collected from ten normal healthy eyes are analyzed by two independent graders. The average retinal thickness per macular region is compared with the automated Stratus OCT results. Intergrader and intragrader reproducibility is calculated by Bland-Altman plots of the mean difference between both gradings and by Pearson correlation coefficients. In addition, the correlation between Stratus OCT and our methodology-derived thickness is also presented. The mean thickness difference between Stratus OCT and our methodology is 6.53 μm and 26.71 μm when using the inner segment/outer segment (IS/OS) junction and outer segment/retinal pigment epithelium (OS/RPE) junction as the outer retinal border, respectively. Overall, the median of the thickness differences as a percentage of the mean thickness is less than 1% and 2% for the intragrader and intergrader reproducibility test, respectively. The measurement accuracy range of the OCT retinal image analysis (OCTRIMA) algorithm is between 0.27 and 1.47 μm and 0.6 and 1.76 μm for the intragrader and intergrader reproducibility tests, respectively. Pearson correlation coefficients demonstrate R2>0.98 for all Early Treatment Diabetic Retinopathy Study (ETDRS) regions. Our methodology facilitates a more robust and localized quantification of the retinal structure in normal healthy controls and patients with clinically significant intraretinal features.

A methodology for global-sensitivity analysis of time-dependent outputs in systems biology modelling.

PubMed

Sumner, T; Shephard, E; Bogle, I D L

2012-09-07

One of the main challenges in the development of mathematical and computational models of biological systems is the precise estimation of parameter values. Understanding the effects of uncertainties in parameter values on model behaviour is crucial to the successful use of these models. Global sensitivity analysis (SA) can be used to quantify the variability in model predictions resulting from the uncertainty in multiple parameters and to shed light on the biological mechanisms driving system behaviour. We present a new methodology for global SA in systems biology which is computationally efficient and can be used to identify the key parameters and their interactions which drive the dynamic behaviour of a complex biological model. The approach combines functional principal component analysis with established global SA techniques. The methodology is applied to a model of the insulin signalling pathway, defects of which are a major cause of type 2 diabetes and a number of key features of the system are identified.

Molecular structure studies of (1S,2S)-2-benzyl-2,3-dihydro-2-(1H-inden-2-yl)-1H-inden-1-ol

PubMed Central

Zhang, Tao; Paluch, Krzysztof; Scalabrino, Gaia; Frankish, Neil; Healy, Anne-Marie; Sheridan, Helen

2015-01-01

The single enantiomer (1S,2S)-2-benzyl-2,3-dihydro-2-(1H-inden-2-yl)-1H-inden-1-ol (2), has recently been synthesized and isolated from its corresponding diastereoisomer (1). The molecular and crystal structures of this novel compound have been fully analyzed. The relative and absolute configurations have been determined by using a combination of analytical tools including X-ray crystallography, X-ray Powder Diffraction (XRPD) analysis and Nuclear Magnetic Resonance (NMR) spectroscopy. PMID:25750458

TREM2 p.H157Y Variant and the Risk of Alzheimer's Disease: A Meta-Analysis Involving 14,510 Subjects.

PubMed

Jiang, Teng; Hou, Jian-Kang; Gao, Qing; Yu, Jin-Tai; Zhou, Jun-Shan; Zhao, Hong-Dong; Zhang, Ying-Dong

2016-01-01

We recently revealed that p.H157Y (rs2234255), a rare coding variant of triggering receptor expressed on myeloid cells 2 gene (TREM2), was associated with Alzheimer's disease (AD) susceptibility in Han Chinese. Contrastingly, although p.H157Y was previously identified in both AD cases and controls by several sequencing studies, no association of this variant with disease susceptibility was reported. To gain a credible conclusion on the association between p.H157Y and AD risk, a meta-analysis involving 7,102 cases and 7,408 controls was conducted. Our results indicated that p.H157Y was associated with an increased risk of AD (OR=3.65, 95% CI: 1.61-8.28; P=0.002), further establishing TREM2 as an important susceptibility gene for this disease.

Reactions of electronically excited molecular nitrogen with H2 and H2O molecules: theoretical study

NASA Astrophysics Data System (ADS)

Pelevkin, Alexey V.; Sharipov, Alexander S.

2018-05-01

Comprehensive quantum chemical analysis with the usage of the second-order perturbation multireference XMCQDPT2 approach was carried out to study the processes in the   +  H2 and   +  H2O systems. The energetically favorable reaction pathways have been revealed based on the exploration of potential energy surfaces. It has been shown that the reactions   +  H2 and   +  H2O occur with small activation barriers and, primarily, lead to the formation of N2H  +  H and N2H  +  OH products, respectively. Further, the interaction of these species could give rise to the ground state and H2 (or H2O) products, however, the estimations, based on RRKM theory and dynamic reaction coordinate calculations, exhibited that the   +  H2 and   +  H2O reactions lead to the dissociative quenching predominately. Appropriate rate constants for revealed reaction channels have been estimated by using a canonical variational theory and capture approximation. Corresponding three-parameter Arrhenius expressions for the temperature range T  =  300  ‑  3000 K were reported.

Utilizing a one-dimensional multispecies model to simulate the nutrient reduction and biomass structure in two types of H2-based membrane-aeration biofilm reactors (H2-MBfR): model development and parametric analysis.

PubMed

Wang, Zuowei; Xia, Siqing; Xu, Xiaoyin; Wang, Chenhui

2016-02-01

In this study, a one-dimensional multispecies model (ODMSM) was utilized to simulate NO3(-)-N and ClO4(-) reduction performances in two kinds of H2-based membrane-aeration biofilm reactors (H2-MBfR) within different operating conditions (e.g., NO3(-)-N/ClO4(-) loading rates, H2 partial pressure, etc.). Before the simulation process, we conducted the sensitivity analysis of some key parameters which would fluctuate in different environmental conditions, then we used the experimental data to calibrate the more sensitive parameters μ1 and μ2 (maximum specific growth rates of denitrification bacteria and perchlorate reduction bacteria) in two H2-MBfRs, and the diversity of the two key parameters' values in two types of reactors may be resulted from the different carbon source fed in the reactors. From the simulation results of six different operating conditions (four in H2-MBfR 1 and two in H2-MBfR 2), the applicability of the model was approved, and the variation of the removal tendency in different operating conditions could be well simulated. Besides, the rationality of operating parameters (H2 partial pressure, etc.) could be judged especially in condition of high nutrients' loading rates. To a certain degree, the model could provide theoretical guidance to determine the operating parameters on some specific conditions in practical application.

EUROBLOCv2: Methodology for the Study of Rockfalls

NASA Astrophysics Data System (ADS)

Torrebadella, Joan; Altimir, Joan; Lopez, Carles; Amigó, Jordi; Ferrer, Pau

2014-05-01

For studies of falling rocks, Euroconsult (Andorra) and Eurogeotecnica (Catalonia) developed in 1998 the methodology known as EUROBLOC. Having worked with it for over 10 years, and having done numerous studies both in the Principality of Andorra and Spain, it was considered appropriate to undertake an enhanced version of the methodology (EUROBLOCv2), in order to adapt it to the technological advances carried out in recent years on passive protection techniques, (it should be remembered that in 2000 there was only dynamic barriers with a retaining capacity of 1.000 kJ and nowadays there are already approved barriers up to 8.000 kJ and it is expected to reach10.000 kJ in the near future, embankments, reinforced earth walls, etc.) and also in active protection systems (direct stabilization of the slope in base of wire mesh or wire mesh combined with high strength anchors). The EUROBLOCv2 methodology (which was first used in 2012 in order to incorporate all the improvements in the field of protection) consists of two distinct parts, which are firstly, the analysis of rock falls and secondly determining the degree of protection afforded by the protection. So today, we can use a pioneering technique in the field of rocky landslides in which we consider all possible kinds of protection that are on the market, based on both passive protection and active protection. The new methodology also allows work with the simulation of 20m3 rock fall volume, instead on 10m3, maximum considered to date.

Mechanistic analysis of water oxidation catalyst cis-[Ru(bpy) 2(H 2O) 2] 2+: Effect of dimerization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Erdman, Darren; Pineda-Galvan, Yuliana; Pushkar, Yulia

While the catalytic activity of some Ru-based polypyridine complexes in water oxidation is well established, the relationship between their chemical structure and activity is less known. In this work, the single site Ru complex [Ru(bpy) 2(H 2O) 2] 2+ (bpy = 2,20-bipyridine)—which can exist as either a cis isomer or a trans isomer—is investigated. While a difference in the catalytic activity of these two isomers is well established, with cis-[Ru(bpy) 2(H 2O) 2] 2+ being much more active, no mechanistic explanation of this fact has been presented. The oxygen evolving capability of both isomers at multiple concentrations has been investigated,more » with cis-[Ru(bpy) 2(H 2O) 2] 2+ showing a second-order dependence of O2 evolution activity with increased catalyst concentration. Measurement of the electron paramagnetic resonance (EPR) spectrum of cis-[Ru(bpy) 2(H 2O) 2] 2+, shortly after oxidation with CeIV, showed the presence of a signal matching that of cis,cis-[Ru III(bpy) 2(H 2O)ORu IV(bpy) 2(OH)] 4+, also known as “blue dimer”. The formation of dimers is a concentration-dependent process, which could serve to explain the greater than first order increase in catalytic activity. The trans isomer showed a first-order dependence of O 2 evolution on catalyst concentration. As a result, behavior of [Ru(bpy) 2(H 2O) 2] 2+ isomers is compared with other Ru-based catalysts, in particular [Ru(tpy)(bpy)(H 2O)] 2+ (tpy = 2,20;6,20 0-terpyridine).« less

Mechanistic analysis of water oxidation catalyst cis-[Ru(bpy) 2(H 2O) 2] 2+: Effect of dimerization

DOE PAGES

Erdman, Darren; Pineda-Galvan, Yuliana; Pushkar, Yulia

2017-01-25

While the catalytic activity of some Ru-based polypyridine complexes in water oxidation is well established, the relationship between their chemical structure and activity is less known. In this work, the single site Ru complex [Ru(bpy) 2(H 2O) 2] 2+ (bpy = 2,20-bipyridine)—which can exist as either a cis isomer or a trans isomer—is investigated. While a difference in the catalytic activity of these two isomers is well established, with cis-[Ru(bpy) 2(H 2O) 2] 2+ being much more active, no mechanistic explanation of this fact has been presented. The oxygen evolving capability of both isomers at multiple concentrations has been investigated,more » with cis-[Ru(bpy) 2(H 2O) 2] 2+ showing a second-order dependence of O2 evolution activity with increased catalyst concentration. Measurement of the electron paramagnetic resonance (EPR) spectrum of cis-[Ru(bpy) 2(H 2O) 2] 2+, shortly after oxidation with CeIV, showed the presence of a signal matching that of cis,cis-[Ru III(bpy) 2(H 2O)ORu IV(bpy) 2(OH)] 4+, also known as “blue dimer”. The formation of dimers is a concentration-dependent process, which could serve to explain the greater than first order increase in catalytic activity. The trans isomer showed a first-order dependence of O 2 evolution on catalyst concentration. As a result, behavior of [Ru(bpy) 2(H 2O) 2] 2+ isomers is compared with other Ru-based catalysts, in particular [Ru(tpy)(bpy)(H 2O)] 2+ (tpy = 2,20;6,20 0-terpyridine).« less

H2LIFT: global navigation simulation ship tracking and WMD detection in the maritime domain

NASA Astrophysics Data System (ADS)

Wyffels, Kevin

2007-04-01

This paper presents initial results for a tracking simulation of multiple maritime vehicles for use in a data fusion program detecting Weapons of Mass Destruction (WMD). This simulation supports a fusion algorithm (H2LIFT) for collecting and analyzing data providing a heuristic analysis tool for detecting weapons of mass destruction in the maritime domain. Tools required to develop a navigational simulation fitting a set of project objectives are introduced for integration into the H2LIFT algorithm. Emphasis is placed on the specific requirements of the H2LIFT project, however the basic equations, algorithms, and methodologies can be used as tools in a variety of scenario simulations. Discussion will be focused on track modeling (e.g. position tracking of ships), navigational techniques, WMD detection, and simulation of these models using Matlab and Simulink. Initial results provide absolute ship position data for a given multi-ship maritime scenario with random generation of a given ship containing a WMD. Required coordinate systems, conversions between coordinate systems, Earth modeling techniques, and navigational conventions and techniques are introduced for development of the simulations.

Electronic structure and energetics of the tetragonal distortion for TiH2, ZrH2 and HfH2: a first principles study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Quijano, Ramiro; DeCoss, Romeo; Singh, David J

2009-01-01

The electronic structure and energetics of the tetragonal distortion for the fluorite-type dihydrides TiH{sub 2}, ZrH{sub 2}, and HfH{sub 2} are studied by means of highly accurate first-principles total-energy calculations. For HfH{sub 2}, in addition to the calculations using the scalar relativistic (SR) approximation, calculations including the spin-orbit coupling have also been performed. The results show that TiH{sub 2}, ZrH{sub 2}, and HfH{sub 2} in the cubic phase are unstable against tetragonal strain. For the three systems, the total energy shows two minima as a function of the c/a ratio with the lowest-energy minimum at c/a < 1 in agreementmore » with the experimental observations. The band structure of TiH{sub 2}, ZrH{sub 2}, and HfH{sub 2} (SR) around the Fermi level shows two common features along the two major symmetry directions of the Brillouin zone, {Lambda}?L and {Lambda}?K, a nearly flat doubly degenerate band, and a van Hove singularity, respectively. In cubic HfH{sub 2} the spin-orbit coupling lifts the degeneracy of the partially filled bands in the {Lambda}?L path, while the van Hove singularity in the {Lambda}?K path remains unchanged. The density of states of the three systems in the cubic phase shows a sharp peak at the Fermi level. We found that the tetragonal distortion produces a strong reduction in the density of states at the Fermi level resulting mainly from the splitting of the doubly-degenerate bands in the {Lambda}?L direction and the shift of the van Hove singularity to above the Fermi level. The validity of the Jahn-Teller model in explaining the tetragonal distortion in this group of dihydrides is discussed.« less

Hydrothermal Syntheses and Structures of Three-Dimensional Oxo-fluorovanadium Phosphates: [H 2N(C 2H 4) 2NH 2] 0.5[(VO) 4V(HPO 4) 2(PO 4) 2F 2(H 2O) 4] · 2H 2O and K 2[(VO) 3(PO 4) 2F 2(H 2O)] · H 2O

NASA Astrophysics Data System (ADS)

Bonavia, Grant; Haushalter, R. C.; Zubieta, Jon

1996-11-01

The hydrothermal reactions of FPO3H2with vanadium oxides result in the incorporation of fluoride into V-P-O frameworks as a consequence of metal-mediated hydrolysis of the fluorophosphoric acid to produce F-and PO3-4. By exploiting this convenient source of F-, two 3-dimensional oxo-fluorovanadium phosphate phases were isolated, [H2N(C2H4)2NH2]0.5[(VO)4V(HOP4)2(PO4)2F2(H2O)4) · 2H2O (1 · 2H2O) and K2[(VO)3(PO4)2F2(H2O)] · H2O (2 · H2O). Both anionic frameworks contain (VIVO)-F--phosphate layers, with confacial bioctahedral {(VIVO)2FO6} units as the fundamental motif. In the case of 1, the layers are linked through {VIIIO6} octahedra, while for 2 the interlayer connectivity is provided by edge-sharing {(VIVO)2F2O6} units. Crystal data are 1 · 2H2O, CH10FN0.5O13P2V2.5, monoclinicC2/m,a= 18.425(4) Å,c= 8.954(2) Å, β = 93.69(2)0,V= 1221.1(4) Å3,Z= 4,Dcalc= 2.423 g cm-3; 2 · H2O, H4F2K2O13P2V3, triclinicPoverline1,a= 7.298(1) Å,b= 8.929(2) Å,c = 10.090(2) Å, α = 104.50(2)0, β = 100.39(2)0, δ = 92.13(2)0,V= 623.8(3) Å3,Z= 2,Dcalc= 2.891 g cm-3.

Tunneling chemical reactions D +H2→DH+H and D +DH→D2+H in solid D2-H2 and HD -H2 mixtures: An electron-spin-resonance study

NASA Astrophysics Data System (ADS)

Kumada, Takayuki

2006-03-01

Tunneling chemical reactions D +H2→DH+H and D +DH→D2+H in solid HD -H2 and D2-H2 mixtures were studied in the temperature range between 4 and 8K. These reactions were initiated by UV photolysis of DI molecules doped in these solids for 30s and followed by measuring the time course of electron-spin-resonance (ESR) intensities of D and H atoms. ESR intensity of D atoms produced by the photolysis decreases but that of H atoms increases with time. Time course of the D and H intensities has the fast and slow processes. The fast process, which finishes within ˜300s after the photolysis, is assigned to the reaction of D atom with one of its nearest-neighboring H2 molecules, D(H2)n(HD)12-n→H(H2)n-1(HD)13-n or D(H2)n(D2)12-n→H(HD )(H2)n-1(D2)12-n for 12⩾n⩾1. Rate constant for the D +H2 reaction between neighboring D atom-H2 molecule pair is determined to be (7.5±0.7)×10-3s-1 in solid HD -H2 and (1.3±0.3)×10-2s-1 in D2-H2 at 4.1K, which is very close to that calculated based on the theory of chemical reaction in gas phase by Hancock et al. [J. Chem. Phys. 91, 3492 (1989)] and Takayanagi and Sato [J. Chem. Phys. 92, 2862 (1990)]. This rate constant was found to be independent of temperature up to 7K within experimental error of ±30%. The slow process is assigned to the reaction of D atom produced in a cage fully surrounded by HD or D2 molecules, D(HD)12 or D(D2)12. This D atom undergoes the D +DH reaction with one of its nearest-neighboring HD molecules in solid HD -H2 or diffuses to the neighbor of H2 molecules to allow the D +H2 reaction in solid HD -H2 and D2-H2. The former is the main channel in solid HD -H2 below 6K where D atoms diffuse very slowly, whereas the latter dominates over the former above 6K. Rate for the reactions in the slow process is independent of temperature below 6K but increases with the increase in temperature above 6K. We found that the increase is due to the increase in hopping rate of D atoms to the neighbor of H2 molecules. Rate

H and H2 NMR properties in amorphous hydrogenated silicon (a-Si:H)

NASA Astrophysics Data System (ADS)

Lee, Sook

1986-07-01

It is shown that the basic NMR properties of ortho-H2 molecules with a rotational angular momentum J and a spin angular momentum I under the influence of a completely asymmetric crystalline field in an amorphous matrix can be described by an effective nuclear spin Hamiltonian which contains only the nuclear spin angular momentum operators (Ii), but is independent of the molecular rotational angular momentum operators (Ji). By directly applying the existing magnetic-resonance theories to this effective nuclear spin Hamiltonian, a simple description is presented for various static and dynamic NMR properties of the ortho-H2 NMR centers in amorphous hydrogenated silicon (a-Si:H), thereby resolving many difficulties and uncertainties encountered in understanding and explaining the H and H2 NMR observations in a-Si:H.

Line Profile of H Lyman-Beta Emission from Dissociative Excitation of H2

NASA Technical Reports Server (NTRS)

Ajello, Joseph M.; Ahmed, Syed M.; Liu, Xian-Ming

1996-01-01

A high-resolution ultraviolet spectrometer was employed for a measurement of the H Lyman-Beta(H L(sub Beta)) emission Doppler line profile at 1025.7 A from dissociative excitation of H2 by electron impact. Analysis of the deconvolved line profile reveals the existence of a narrow central peak, less than 30 mA full width at half maximum (FWHM), and a broad pedestal base about 260 mA FWHM. Analysis of the red wing of the line profile is complicated by a group of Wemer and Lyman rotational lines 160-220 mA from the line center. Analysis of the blue wing of the line profile gives the kinetic-energy distribution. There are two main kinetic-energy components to the H(3p) distribution: (1) a slow distribution with a peak value near 0 eV from singly excited states, and (2) a fast distribution with a peak contribution near 7 eV from doubly excited states. Using two different techniques, the absolute cross section of H L(sub Beta)p is found to be 3.2+/-.8 x 10(exp -19)sq cm at 100-eV electron impact energy. The experimental cross-section and line-profile results can be compared to previous studies of H(alpha) (6563.7 A) for principal quantum number n=3 and L(sub alpha)(1215.7 A) for n=2.

Structurally characterized 1,1,3,3-tetramethylguanidine solvated magnesium aryloxide complexes: [Mg(mu-OEt)(DBP)(H-TMG)]2, [Mg(mu-OBc)(DBP)(H-TMG)]2, [Mg(mu-TMBA)(DBP)(H-TMG)]2, [Mg(mu-DPP)(DBP)(H-TMG)]2, [Mg(BMP)2(H-TMG)2], [Mg(O-2,6-Ph2C6H3)2 (H-TMG)2].

PubMed

Monegan, Jessie D; Bunge, Scott D

2009-04-06

The synthesis and structural characterization of several 1,1,3,3-tetramethylguanidine (H-TMG) solvated magnesium aryloxide complexes are reported. Bu(2)Mg was successfully reacted with H-TMG, HOC(6)H(3)(CMe(3))(2)-2,6 (H-DBP), and either ethanol, a carboxylic acid, or diphenyl phosphate in a 1:1 ratio to yield the corresponding [Mg(mu-L)(DBP)(H-TMG)](2) where L = OCH(2)CH(3) (OEt, 1), O(2)CC(CH(3))(3) (OBc, 2), O(2)C(C(6)H(2)-2,4,6-(CH(3))(3)) (TMBA, 3), or O(2)P(OC(6)H(5))(2) (DPP, 4). Bu(2)Mg was also reacted with two equivalents of H-TMG and HOC(6)H(3)(CMe(3))-2-(CH(3))-6 (BMP) or HO-2,6-Ph(2)C(6)H(3) to yield [Mg(BMP)(2)(H-TMG)(2)] (5) and [Mg(O-2,6-Ph(2)C(6)H(3))(2)(H-TMG)(2)] (6). Compounds 1-6 were characterized by single-crystal X-ray diffraction. Polymerization of l- and rac-lactide with 1 was found to generate polylactide (PLA). A discussion concerning the relevance of compounds 2 - 4 to the structure of Mg-activated phosphatase enzymes is also provided. The bulk powders for all complexes were found to be in agreement with the crystal structures based on elemental analyses, FT-IR spectroscopy, and (1)H, (13)C and (31)P NMR studies.

Passive load follow analysis of the STAR-LM and STAR-H2 systems

NASA Astrophysics Data System (ADS)

Moisseytsev, Anton

A steady-state model for the calculation of temperature and pressure distributions, and heat and work balance for the STAR-LM and the STAR-H2 systems was developed. The STAR-LM system is designed for electricity production and consists of the lead cooled reactor on natural circulation and the supercritical carbon dioxide Brayton cycle. The STAR-H2 system uses the same reactor which is coupled to the hydrogen production plant, the Brayton cycle, and the water desalination plant. The Brayton cycle produces electricity for the on-site needs. Realistic modules for each system component were developed. The model also performs design calculations for the turbine and compressors for the CO2 Brayton cycle. The model was used to optimize the performance of the entire system as well as every system component. The size of each component was calculated. For the 400 MWt reactor power the STAR-LM produces 174.4 MWe (44% efficiency) and the STAR-H2 system produces 7450 kg H2/hr. The steady state model was used to conduct quasi-static passive load follow analysis. The control strategy was developed for each system; no control action on the reactor is required. As a main safety criterion, the peak cladding temperature is used. It was demonstrated that this temperature remains below the safety limit during both normal operation and load follow.

Expanded Capabilities for the Hydrogen Financial Analysis Scenario Tool (H2FAST)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bush, Brian; Melaina, Marc; Penev, Michael

This presentation describes how NREL expanded the capabilities for the Hydrogen Financial Analysis Scenario Tool (H2FAST) in FY16. It was presented at the U.S. Department of Energy Hydrogen and Fuel Cells Program 2016 Annual Merit Review and Peer Evaluation Meeting on June 8, 2016, in Washington, D.C.

Microgenetic Learning Analysis: A Methodology for Studying Knowledge in Transition

ERIC Educational Resources Information Center

Parnafes, O.; diSessa, A. A.

2013-01-01

This paper introduces and exemplifies a qualitative method for studying learning, "microgenetic learning analysis" (MLA), which is aimed jointly at developing theory and at establishing useful empirical results. Among modern methodologies, the focus on theory is somewhat distinctive. We use two strategies to describe MLA. First, we develop a…

Comprehensive Safety Analysis 2010 Safety Measurement System (SMS) Methodology, Version 2.1 Revised December 2010

DOT National Transportation Integrated Search

2010-12-01

This report documents the Safety Measurement System (SMS) methodology developed to support the Comprehensive Safety Analysis 2010 (CSA 2010) Initiative for the Federal Motor Carrier Safety Administration (FMCSA). The SMS is one of the major tools for...

Treatment of dyeing wastewater by TiO2/H2O2/UV process: experimental design approach for evaluating total organic carbon (TOC) removal efficiency.

PubMed

Lee, Seung-Mok; Kim, Young-Gyu; Cho, Il-Hyoung

2005-01-01

Optimal operating conditions in order to treat dyeing wastewater were investigated by using the factorial design and responses surface methodology (RSM). The experiment was statistically designed and carried out according to a 22 full factorial design with four factorial points, three center points, and four axial points. Then, the linear and nonlinear regression was applied on the data by using SAS package software. The independent variables were TiO2 dosage, H2O2 concentration and total organic carbon (TOC) removal efficiency of dyeing wastewater was dependent variable. From the factorial design and responses surface methodology (RSM), maximum removal efficiency (85%) of dyeing wastewater was obtained at TiO2 dosage (1.82 gL(-1)), H2O2 concentration (980 mgL(-1)) for oxidation reaction (20 min).

Analysis of H2O in silicate glass using attenuated total reflectance (ATR) micro-FTIR spectroscopy

USGS Publications Warehouse

Lowenstern, Jacob B.; Pitcher, Bradley W.

2013-01-01

We present a calibration for attenuated total reflectance (ATR) micro-FTIR for analysis of H2O in hydrous glass. A Ge ATR accessory was used to measure evanescent wave absorption by H2O within hydrous rhyolite and other standards. Absorbance at 3450 cm−1 (representing total H2O or H2Ot) and 1630 cm−1 (molecular H2O or H2Om) showed high correlation with measured H2O in the glasses as determined by transmission FTIR spectroscopy and manometry. For rhyolite, wt%H2O=245(±9)×A3450-0.22(±0.03) and wt%H2Om=235(±11)×A1630-0.20(±0.03) where A3450 and A1630 represent the ATR absorption at the relevant infrared wavelengths. The calibration permits determination of volatiles in singly polished glass samples with spot size down to ~5 μm (for H2O-rich samples) and detection limits of ~0.1 wt% H2O. Basaltic, basaltic andesite and dacitic glasses of known H2O concentrations fall along a density-adjusted calibration, indicating that ATR is relatively insensitive to glass composition, at least for calc-alkaline glasses. The following equation allows quantification of H2O in silicate glasses that range in composition from basalt to rhyolite: wt%H2O=(ω×A3450/ρ)+b where ω = 550 ± 21, b = −0.19 ± 0.03, ρ = density, in g/cm3, and A3450 is the ATR absorbance at 3450 cm−1. The ATR micro-FTIR technique is less sensitive than transmission FTIR, but requires only a singly polished sample for quantitative results, thus minimizing time for sample preparation. Compared with specular reflectance, it is more sensitive and better suited for imaging of H2O variations in heterogeneous samples such as melt inclusions. One drawback is that the technique can damage fragile samples and we therefore recommend mounting of unknowns in epoxy prior to polishing. Our calibration should hold for any Ge ATR crystals with the same incident angle (31°). Use of a different crystal type or geometry would require measurement of several H2O-bearing standards to provide a crystal

Tularosa Basin Play Fairway Analysis: Methodology Flow Charts

DOE Data Explorer

Adam Brandt

2015-11-15

These images show the comprehensive methodology used for creation of a Play Fairway Analysis to explore the geothermal resource potential of the Tularosa Basin, New Mexico. The deterministic methodology was originated by the petroleum industry, but was custom-modified to function as a knowledge-based geothermal exploration tool. The stochastic PFA flow chart uses weights of evidence, and is data-driven.

Fourier transform emission spectra and deperturbation analysis of the A2Π - X2Σ+ and B2Σ+ - X2Σ+ electronic transitions of ZnH

NASA Astrophysics Data System (ADS)

Abbasi, Mahdi; Shayesteh, Alireza

2017-10-01

A discharge-furnace emission source was used to generate the A2Π → X2Σ+ and B2Σ+ → X2Σ+ spectra of ZnH radical. High resolution emission spectra were recorded with a Fourier transform spectrometer, and several bands have been assigned for the 64ZnH major isotopologue. The data span the v″ = 0-6 levels of the X2Σ+ ground state, the v‧ = 0-3 levels of the A2Π state, and the v‧ = 0-2 levels of the B2Σ+ state, extending to high rotational quantum numbers near and above the dissociation asymptote of the ground state. Large local perturbations were observed in the A2Π and B2Σ+ electronic states, and a deperturbation analysis was carried out using a single Hamiltonian matrix that includes 2Π and 2Σ+ matrix elements, as well as off-diagonal elements coupling vibrational levels of the two electronic states. Band constants and Dunham coefficients were obtained for the A2Π and B2Σ+ excited states by least-squares-fitting of all the experimental data. The equilibrium vibrational constants ωe and ωexe have been determined to be 1907.528(4) and 38.674(2) cm-1, respectively, for the A2Π state, and 1021.135(94) and 17.725(80) cm-1, for the B2Σ+ state, and the equilibrium Zn-H distances (re) are 1.511662(2) Å and 2.26805(7) Å for the A2Π and B2Σ+ states, respectively. The RKR potential curves were constructed for the A2Π and B2Σ+ states, and vibrational radial overlap integrals were computed. The off-diagonal matrix elements coupling the electronic wavefunctions of the A2Π and B2Σ+ states, i.e., a+ and b, were determined to be 228 ± 3 cm-1 and 0.73 ± 0.01, respectively, for the ZnH molecule.

H2 Fluorescence in M dwarf Systems: A Stellar Origin

NASA Astrophysics Data System (ADS)

Kruczek, Nicholas; France, Kevin; Evonosky, William; Youngblood, Allison; Loyd, R. O. Parke

2017-01-01

Observations of Lyα-driven H2 fluorescence can be a useful tool for measuring the abundance of H2 in exoplanet atmospheres. This emission has been previously observed in M dwarfs with planetary systems but at too low of a signal to determine its origin. It may have been originating in the atmospheres of planets, but conditions within these systems also mean that the H2 could be residing on the stellar surface or in a circumstellar disk. We use observations from the ``Measurements of the Ultraviolet Spectral Characteristics of Low-mass Exoplanet Host Stars" (MUSCLES) Hubble Space Telescope (HST) Treasury Survey to study H2 fluorescence in M dwarfs with and without confirmed planets to determine the origin of the emission. The results are further supported by the direct imaging of a candidate M dwarf system using the HST-Advanced Camera for Surveys/Solar Blind Channel. We constrain the location of the fluorescing H2 through analysis of the line profiles and determine that the emission is originating on the star. We verify that this interpretation is consistent with 1D radiative transfer models that are optimized using the spectra of the MUSCLES stars and find that the H2 likely resides in starspots or a cool region of the lower chromosphere.

Analysis of Alternatives for Risk Assessment Methodologies and Tools

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nachtigal, Noel M.; Fruetel, Julia A.; Gleason, Nathaniel J.

The purpose of this document is to provide a basic overview and understanding of risk assessment methodologies and tools from the literature and to assess the suitability of these methodologies and tools for cyber risk assessment. Sandia National Laboratories (SNL) performed this review in support of risk modeling activities performed for the Stakeholder Engagement and Cyber Infrastructure Resilience (SECIR) division of the Department of Homeland Security (DHS) Office of Cybersecurity and Communications (CS&C). The set of methodologies and tools covered in this document is not intended to be exhaustive; instead, it focuses on those that are commonly used in themore » risk assessment community. The classification of methodologies and tools was performed by a group of analysts with experience in risk analysis and cybersecurity, and the resulting analysis of alternatives has been tailored to address the needs of a cyber risk assessment.« less

A Quasi Meta-Analysis of Youth and Career Research Methodologies.

ERIC Educational Resources Information Center

Bernes, Kerry

A quasi meta-analysis approach was used to examine the research methodologies used to study issues related to youth (ages 13-25) and careers. Psychlit, ERIC, Dissertation Abstracts, and four journals were searched to identify articles for the study. A total of 67 articles from 18 different sources were analyzed. Eighty-seven percent were from…

Methodological challenges in qualitative content analysis: A discussion paper.

PubMed

Graneheim, Ulla H; Lindgren, Britt-Marie; Lundman, Berit

2017-09-01

This discussion paper is aimed to map content analysis in the qualitative paradigm and explore common methodological challenges. We discuss phenomenological descriptions of manifest content and hermeneutical interpretations of latent content. We demonstrate inductive, deductive, and abductive approaches to qualitative content analysis, and elaborate on the level of abstraction and degree of interpretation used in constructing categories, descriptive themes, and themes of meaning. With increased abstraction and interpretation comes an increased challenge to demonstrate the credibility and authenticity of the analysis. A key issue is to show the logic in how categories and themes are abstracted, interpreted, and connected to the aim and to each other. Qualitative content analysis is an autonomous method and can be used at varying levels of abstraction and interpretation. Copyright © 2017 Elsevier Ltd. All rights reserved.

Chlorogenic acid analogues from Gynura nepalensis protect H9c2 cardiomyoblasts against H2O2-induced apoptosis

PubMed Central

Yu, Bang-wei; Li, Jin-long; Guo, Bin-bin; Fan, Hui-min; Zhao, Wei-min; Wang, He-yao

2016-01-01

Aim: Chlorogenic acid has shown protective effect on cardiomyocytes against oxidative stress-induced damage. Herein, we evaluated nine caffeoylquinic acid analogues (1–9) isolated from the leaves of Gynura nepalensis for their protective effect against H2O2-induced H9c2 cardiomyoblast damage and explored the underlying mechanisms. Methods: H9c2 cardiomyoblasts were exposed to H2O2 (0.3 mmol/L) for 3 h, and cell viability was detected with MTT assay. Hoechst 33342 staining was performed to evaluate cell apoptosis. MMPs (mitochondrial membrane potentials) were measured using a JC-1 assay kit, and ROS (reactive oxygen species) generation was measured using CM-H2 DCFDA. The expression levels of relevant proteins were detected using Western blot analysis. Results: Exposure to H2O2 markedly decreased the viability of H9c2 cells and catalase activity, and increased LDH release and intracellular ROS production; accompanied by a loss of MMP and increased apoptotic rate. Among the 9 chlorogenic acid analogues as well as the positive control drug epigallocatechin gallate (EGCG) tested, compound 6 (3,5-dicaffeoylquinic acid ethyl ester) was the most effective in protecting H9c2 cells from H2O2-induced cell death. Pretreatment with compound 6 (1.56–100 μmol/L) dose-dependently alleviated all the H2O2-induced detrimental effects. Moreover, exposure to H2O2 significantly increased the levels of Bax, p53, cleaved caspase-8, and cleaved caspase-9, and decreased the level of Bcl-2, resulting in cell apoptosis. Exposure to H2O2 also significantly increased the phosphorylation of p38, JNK and ERK in the H9c2 cells. Pretreatment with compound 6 (12.5 and 25 μmol/L) dose-dependently inhibited the H2O2-induced increase in the level of cleaved caspase-9 but not of cleaved caspase-8. It also dose-dependently suppressed the H2O2-induced phosphorylation of JNK and ERK but not that of p38. Conclusion: Compound 6 isolated from the leaves of Gynura nepalensis potently protects H9c2

Genetic Characterization of H1N1 and H1N2 Influenza A Viruses Circulating in Ontario Pigs in 2012.

PubMed

Grgić, Helena; Costa, Marcio; Friendship, Robert M; Carman, Susy; Nagy, Éva; Poljak, Zvonimir

2015-01-01

The objective of this study was to characterize H1N1 and H1N2 influenza A virus isolates detected during outbreaks of respiratory disease in pig herds in Ontario (Canada) in 2012. Six influenza viruses were included in analysis using full genome sequencing based on the 454 platform. In five H1N1 isolates, all eight segments were genetically related to 2009 pandemic virus (A(H1N1)pdm09). One H1N2 isolate had hemagglutinin (HA), polymerase A (PA) and non-structural (NS) genes closely related to A(H1N1)pdm09, and neuraminidase (NA), matrix (M), polymerase B1 (PB1), polymerase B2 (PB2), and nucleoprotein (NP) genes originating from a triple-reassortant H3N2 virus (tr H3N2). The HA gene of five Ontario H1 isolates exhibited high identity of 99% with the human A(H1N1)pdm09 [A/Mexico/InDRE4487/09] from Mexico, while one Ontario H1N1 isolate had only 96.9% identity with this Mexican virus. Each of the five Ontario H1N1 viruses had between one and four amino acid (aa) changes within five antigenic sites, while one Ontario H1N2 virus had two aa changes within two antigenic sites. Such aa changes in antigenic sites could have an effect on antibody recognition and ultimately have implications for immunization practices. According to aa sequence analysis of the M2 protein, Ontario H1N1 and H1N2 viruses can be expected to offer resistance to adamantane derivatives, but not to neuraminidase inhibitors.

H2 blockers

MedlinePlus

Peptic ulcer disease - H2 blockers; PUD - H2 blockers; Gastroesophageal reflux - H2 blockers; GERD - H2 blockers ... provider about your symptoms. If you have a peptic ulcer, your provider may prescribe H2 blockers along with ...

Fast batch injection analysis of H(2)O(2) using an array of Pt-modified gold microelectrodes obtained from split electronic chips.

PubMed

Pacheco, Bruno D; Valério, Jaqueline; Angnes, Lúcio; Pedrotti, Jairo J

2011-06-24

A fast and robust analytical method for amperometric determination of hydrogen peroxide (H(2)O(2)) based on batch injection analysis (BIA) on an array of gold microelectrodes modified with platinum is proposed. The gold microelectrode array (n=14) was obtained from electronic chips developed for surface mounted device technology (SMD), whose size offers advantages to adapt them in batch cells. The effect of the dispensing rate, volume injected, distance between the platinum microelectrodes and the pipette tip, as well as the volume of solution in the cell on the analytical response were evaluated. The method allows the H(2)O(2) amperometric determination in the concentration range from 0.8 μmolL(-1) to 100 μmolL(-1). The analytical frequency can attain 300 determinations per hour and the detection limit was estimated in 0.34 μmolL(-1) (3σ). The anodic current peaks obtained after a series of 23 successive injections of 50 μL of 25 μmolL(-1) H(2)O(2) showed an RSD<0.9%. To ensure the good selectivity to detect H(2)O(2), its determination was performed in a differential mode, with selective destruction of the H(2)O(2) with catalase in 10 mmolL(-1) phosphate buffer solution. Practical application of the analytical procedure involved H(2)O(2) determination in rainwater of São Paulo City. A comparison of the results obtained by the proposed amperometric method with another one which combines flow injection analysis (FIA) with spectrophotometric detection showed good agreement. Copyright © 2011 Elsevier B.V. All rights reserved.

Enhanced photo-fermentative H2 production using Rhodobacter sphaeroides by ethanol addition and analysis of soluble microbial products

PubMed Central

2014-01-01

Background Biological fermentation routes can provide an environmentally friendly way of producing H2 since they use renewable biomass as feedstock and proceed under ambient temperature and pressure. In particular, photo-fermentation has superior properties in terms of achieving high H2 yield through complete degradation of substrates. However, long-term H2 production data with stable performance is limited, and this data is essential for practical applications. In the present work, continuous photo-fermentative H2 production from lactate was attempted using the purple non-sulfur bacterium, Rhodobacter sphaeroides KD131. As a gradual drop in H2 production was observed, we attempted to add ethanol (0.2% v/v) to the medium. Results As continuous operation went on, H2 production was not sustained and showed a negligible H2 yield (< 0.5 mol H2/mol lactateadded) within two weeks. Electron balance analysis showed that the reason for the gradual drop in H2 production was ascribed to the increase in production of soluble microbial products (SMPs). To see the possible effect of ethanol addition, a batch test was first conducted. The presence of ethanol significantly increased the H2 yield from 1.15 to 2.20 mol H2/mol lactateadded, by suppressing the production of SMPs. The analysis of SMPs by size exclusion chromatography showed that, in the later period of fermentation, more than half of the low molecular weight SMPs (< 1 kDa) were consumed and used for H2 production when ethanol had been added, while the concentration of SMPs continuously increased in the absence of ethanol. It was found that the addition of ethanol facilitated the utilization of reducing power, resulting in an increase in the cellular levels of NAD+ and NADP+. In continuous operation, ethanol addition was effective, such that stable H2 production was attained with an H2 yield of 2.5 mol H2/mol lactateadded. Less than 15% of substrate electrons were used for SMP production, whereas 35% were used in

Photodegradation of the antineoplastic cyclophosphamide: a comparative study of the efficiencies of UV/H2O2, UV/Fe2+/H2O2 and UV/TiO2 processes.

PubMed

Lutterbeck, Carlos Alexandre; Machado, Ênio Leandro; Kümmerer, Klaus

2015-02-01

Anticancer drugs are harmful substances that can have carcinogenic, mutagenic, teratogenic, genotoxic, and cytotoxic effects even at low concentrations. More than 50 years after its introduction, the alkylating agent cyclophosphamide (CP) is still one of the most consumed anticancer drug worldwide. CP has been detected in water bodies in several studies and is known as being persistent in the aquatic environment. As the traditional water and wastewater treatment technologies are not able to remove CP from the water, different treatment options such as advanced oxidation processes (AOPs) are under discussion to eliminate these compounds. The present study investigated the degradation of CP by three different AOPs: UV/H2O2, UV/Fe(2+)/H2O2 and UV/TiO2. The light source was a Hg medium-pressure lamp. Prescreening tests were carried out and afterwards experiments based on the optimized conditions were performed. The primary elimination of the parent compounds and the detection of transformation products (TPs) were monitored with LC-UV-MS/MS analysis, whereas the degree of mineralization was monitored by measuring the dissolved organic carbon (DOC). Ecotoxicological assays were carried out with the luminescent bacteria Vibrio fischeri. CP was completely degraded in all treatments and UV/Fe(2+)/H2O2 was the fastest process, followed by UV/H2O2 and UV/TiO2. All the reactions obeyed pseudo-first order kinetics. Considering the mineralization UV/Fe(2+)/H2O2 and UV/TiO2 were the most efficient process with mineralization degrees higher than 85%, whereas UV/H2O2 achieved 72.5% of DOC removal. Five transformation products were formed during the reactions and identified. None of them showed significant toxicity against V. fischeri. Copyright © 2014 Elsevier Ltd. All rights reserved.

Cost-effectiveness analysis of TOC removal from slaughterhouse wastewater using combined anaerobic-aerobic and UV/H2O2 processes.

PubMed

Bustillo-Lecompte, Ciro Fernando; Mehrvar, Mehrab; Quiñones-Bolaños, Edgar

2014-02-15

The objective of this study is to evaluate the operating costs of treating slaughterhouse wastewater (SWW) using combined biological and advanced oxidation processes (AOPs). This study compares the performance and the treatment capability of an anaerobic baffled reactor (ABR), an aerated completely mixed activated sludge reactor (AS), and a UV/H2O2 process, as well as their combination for the removal of the total organic carbon (TOC). Overall efficiencies are found to be up to 75.22, 89.47, 94.53, 96.10, 96.36, and 99.98% for the UV/H2O2, ABR, AS, combined AS-ABR, combined ABR-AS, and combined ABR-AS-UV/H2O2 processes, respectively. Due to the consumption of electrical energy and reagents, operating costs are calculated at optimal conditions of each process. A cost-effectiveness analysis (CEA) is performed at optimal conditions for the SWW treatment by optimizing the total electricity cost, H2O2 consumption, and hydraulic retention time (HRT). The combined ABR-AS-UV/H2O2 processes have an optimal TOC removal of 92.46% at an HRT of 41 h, a cost of $1.25/kg of TOC removed, and $11.60/m(3) of treated SWW. This process reaches a maximum TOC removal of 99% in 76.5 h with an estimated cost of $2.19/kg TOC removal and $21.65/m(3) treated SWW, equivalent to $6.79/m(3) day. Copyright © 2014 Elsevier Ltd. All rights reserved.

Rapid development of xylanase assay conditions using Taguchi methodology.

PubMed

Prasad Uday, Uma Shankar; Bandyopadhyay, Tarun Kanti; Bhunia, Biswanath

2016-11-01

The present investigation is mainly concerned with the rapid development of extracellular xylanase assay conditions by using Taguchi methodology. The extracellular xylanase was produced from Aspergillus niger (KP874102.1), a new strain isolated from a soil sample of the Baramura forest, Tripura West, India. Four physical parameters including temperature, pH, buffer concentration and incubation time were considered as key factors for xylanase activity and were optimized using Taguchi robust design methodology for enhanced xylanase activity. The main effect, interaction effects and optimal levels of the process factors were determined using signal-to-noise (S/N) ratio. The Taguchi method recommends the use of S/N ratio to measure quality characteristics. Based on analysis of the S/N ratio, optimal levels of the process factors were determined. Analysis of variance (ANOVA) was performed to evaluate statistically significant process factors. ANOVA results showed that temperature contributed the maximum impact (62.58%) on xylanase activity, followed by pH (22.69%), buffer concentration (9.55%) and incubation time (5.16%). Predicted results showed that enhanced xylanase activity (81.47%) can be achieved with pH 2, temperature 50°C, buffer concentration 50 Mm and incubation time 10 min.

LiOH - H2O2 - H2O trinary system study for the selection of optimal conditions of lithium peroxide synthesis

NASA Astrophysics Data System (ADS)

Nefedov, R. A.; Ferapontov, Yu A.; Kozlova, N. P.

2016-01-01

Using solubility method the decay kinetics of peroxide products contained in liquid phase of LiOH - H2O2 - H2O trinary system with 2 to 6% by wt hydrogen peroxide content in liquid phase in 21 to 33 °C temperature range has been studied. Conducted studies have allowed to determine temperature and concentration limits of solid phase existence of Li2O2·H2O content, distinctness of which has been confirmed using chemical and qualitative X- ray phase analysis. Stabilizing effect of solid phase of Li2O2·H2O content on hydrogen peroxide decay contained in liquid phase of LiOH - H2O2 - H2O trinary system under conditions of experiments conducted has been shown.

Magnesium-dependent association and folding of oligonucleosomes reconstituted with ubiquitinated H2A.

PubMed

Jason, L J; Moore, S C; Ausio, J; Lindsey, G

2001-05-04

The MgCl2-induced folding of defined 12-mer nucleosomal arrays, in which ubiquitinated histone H2A (uH2A) replaced H2A, was analyzed by quantitative agarose gel electrophoresis and analytical centrifugation. Both types of analysis showed that uH2A arrays attained a degree of compaction similar to that of control arrays in 2 mM MgCl2. These results indicate that attachment of ubiquitin to H2A has little effect on the ability of nucleosomal arrays to form higher order folded structures in the ionic conditions tested. In contrast, uH2A arrays were found to oligomerize at lower MgCl2 concentrations than control nucleosomal arrays, suggesting that histone ubiquitination may play a role in nucleosomal fiber association.

QESA: Quarantine Extraterrestrial Sample Analysis Methodology

NASA Astrophysics Data System (ADS)

Simionovici, A.; Lemelle, L.; Beck, P.; Fihman, F.; Tucoulou, R.; Kiryukhina, K.; Courtade, F.; Viso, M.

2018-04-01

Our nondestructive, nm-sized, hyperspectral analysis methodology of combined X-rays/Raman/IR probes in BSL4 quarantine, renders our patented mini-sample holder ideal for detecting extraterrestrial life. Our Stardust and Archean results validate it.

Phase relations in the system NaCl-KCl-H2O: IV. Differential thermal analysis of the sylvite liquidus in the KCl-H2O binary, the liquidus in the NaCl-KCl-H2O ternary, and the solidus in the NaCl-KCl binary to 2 kb pressure, and a summary of experimental data for thermodynamic-PTX analysis of solid-liquid equilibria at elevated P-T conditions

USGS Publications Warehouse

Chou, I.-Ming; Sterner, S.M.; Pitzer, Kenneth S.

1992-01-01

The sylvite liquidus in the binary system KCl-H2O and the liquidus in the ternary system NaCl-KCl-H2O were determined by using isobaric differential thermal analysis (DTA) cooling scans at pressures up to 2 kbars. Sylvite solubilities along the three-phase curve in the binary system KCl-H2O were obtained by the intersection of sylvite-liquidus isopleths with the three-phase curve in a P-T plot. These solubility data can be represented by the equation Wt.% KCl (??0.2) = 12.19 + 0.1557T - 5.4071 ?? 10-5 T2, where 400 ??? T ??? 770??C. These data are consistent with previous experimental observations. The solidus in the binary system NaCl-KCl was determined by using isobaric DTA heating scans at pressures up to 2 kbars. Using these liquidus and solidus data and other published information, a thermodynamic-PTX analysis of solid-liquid equilibria at high pressures and temperatures for the ternary system has been performed and is presented in an accompanying paper (Part V of this series). However, all experimental liquidus, solidus, and solvus data used in this analysis are summarized in this report (Part IV) and they are compared with the calculated values based on the analysis. ?? 1992.

Genetics and biological property analysis of Korea lineage of influenza A H9N2 viruses.

PubMed

Kang, Min; Jang, Hyung-Kwan

2017-05-01

H9N2 influenza viruses have been detected from wild and domestic avian species including chickens and ducks worldwide. Few studies have compared the biological properties of different H9N2 lineages or determined whether certain lineages might pose a higher risk to mammals, especially H9N2 viruses of Korean lineage. The objective of this study was to characterize the genetic and biological properties of 22 Korean H9N2 viruses and assess their potential risks to mammals. Their complete genomes were analyzed. Some Korean H9N2 viruses were found to carry mammalian host-specific mutations. Based on genomic diversities, these H9N2 viruses were divided into 12 genotypes. All 22 showed preferential binding to human-like receptor. Two of eight H9N2 viruses were highly lethal to mice, causing 90-100% mortality without prior adaptation and severe respiratory syndromes associated with diffuse lung injury, severe pneumonia, and alveolar damage. These findings suggest that recent Korean H9N2 viruses might have established a stable sublineage with enhanced pathogenicity to mice. Various H9N2 strains pathogenic to mice were endemic in wild bird, poultry farm, and live bird markets, suggesting that Korean H9N2 viruses could evolve to become a threat to humans. The findings emphasize the necessity of careful, continuous, and thorough surveillance paired with risk-assessment for circulating H9N2 influenza viruses. Copyright © 2017 Elsevier B.V. All rights reserved.

Evaluation of a quantitative H2S MPN test for fecal microbes analysis of water using biochemical and molecular identification.

PubMed

McMahan, Lanakila; Grunden, Amy M; Devine, Anthony A; Sobsey, Mark D

2012-04-15

The sensitivity and specificity of the H(2)S test to detect fecal bacteria in water has been variable and uncertain in previous studies, partly due to its presence-absence results. Furthermore, in groundwater samples false-positive results have been reported, with H(2)S-positive samples containing no fecal coliforms or Escherichia coli. False-negative results also have been reported in other studies, with H(2)S-negative samples found to contain E. coli. Using biochemical and molecular methods and a novel quantitative test format, this research identified the types and numbers of microbial community members present in natural water samples, including fecal indicators and pathogens as well as other bacteria. Representative water sources tested in this study included cistern rainwater, a protected lake, and wells in agricultural and forest settings. Samples from quantitative H(2)S tests of water were further cultured for fecal bacteria by spread plating onto the selective media for detection and isolation of Aeromonas spp., E. coli, Clostridium spp., H(2)S-producers, and species of Salmonella and Shigella. Isolates were then tested for H(2)S production, and identified to the genus and species level using biochemical methods. Terminal Restriction Fragment Length Polymorphisms (TRFLP) was the molecular method employed to quantitatively characterize microbial community diversity. Overall, it was shown that water samples testing positive for H(2)S bacteria also had bacteria of likely fecal origin and waters containing fecal pathogens also were positive for H(2)S bacteria. Of the microorganisms isolated from natural water, greater than 70 percent were identified using TRFLP analysis to reveal a relatively stable group of organisms whose community composition differed with water source and over time. These results further document the validity of the H(2)S test for detecting and quantifying fecal contamination of water. Copyright © 2011 Elsevier Ltd. All rights reserved.

Laser photoelectron spectroscopy of MnH - 2, FeH - 2, CoH - 2, and NiH - 2: Determination of the electron affinities for the metal dihydrides

NASA Astrophysics Data System (ADS)

Miller, Amy E. S.; Feigerle, C. S.; Lineberger, W. C.

1986-04-01

The laser photoelectron spectra of MnH-2, FeH-2, CoH-2, and NiH-2 and the analogous deuterides are reported. Lack of vibrational structure in the spectra suggests that all of the dihydrides and their negative ions have linear geometries, and that the transitions observed in the spectra are due to the loss of nonbonding d electrons. The electron affinities for the metal dihydrides are determined to be 0.444±0.016 eV for MnH2, 1.049±0.014 eV for FeH2, 1.450±0.014 eV for CoH2, and 1.934±0.008 eV for NiH2. Electronic excitation energies are provided for excited states of FeH2, CoH2, and NiH2. Electron affinities and electronic excitation energies for the dideuterides are also reported. A limit on the electron affinity of CrH2 of ≥2.5 eV is determined. The electron affinities of the dihydrides directly correlate with the electron affinities of the high-spin states of the monohydrides, and with the electron affinities of the metal atoms. These results are in agreement with a qualitative model developed for bonding in the monohydrides.

Association between H3K4 methylation and cancer prognosis: A meta-analysis.

PubMed

Li, Simin; Shen, Luyan; Chen, Ke-Neng

2018-05-08

Histone H3 lysine 4 methylation (H3K4 methylation), including mono-methylation (H3K4me1), di-methylation (H3K4me2), or tri-methylation (H3K4me3), is one of the epigenetic modifications to histone proteins, which are related to the transcriptional activation of genes. H3K4 methylation has both tumor inhibiting and promoting effects, and the prognostic value of H3K4 methylation in cancer remains controversial. Therefore, we performed a systematic review and meta-analysis to examine the association between H3K4 methylation and cancer prognosis. A comprehensive search of PubMed, Web of Science, ScienceDirect, Embase, and Ovid databases was conducted to identify studies investigating the association between H3K4 methylation and prognosis of patients with malignant tumors. The data and characteristics of each study were extracted, and the hazard ratio (HR) at a 95% confidence interval (CI) was calculated to estimate the effect. A total of 1474 patients in 10 studies were enrolled in this meta-analysis. The pooled HR of 1.52 (95% CI 1.02-2.26) indicated that patients with a lower level of H3K4me2 expression were expected to have shorter overall survival, while the pooled HR of 0.45 (95% CI 0.27-0.74) indicated that patients with a lower level of H3K4me3 expression were expected to have longer overall survival. This meta-analysis indicates that increased H3K4me3 expression and decreased H3K4me2 expression might be predictive factors of poor prognosis in cancer. Further large cohort studies are needed to confirm these findings. © 2018 The Authors. Thoracic Cancer published by China Lung Oncology Group and John Wiley & Sons Australia, Ltd.

Dynamics, magnetic properties, and electron binding energies of H2O2 in water.

PubMed

C Cabral, Benedito J

2017-06-21

Results for the magnetic properties and electron binding energies of H 2 O 2 in liquid water are presented. The adopted methodology relies on the combination of Born-Oppenheimer molecular dynamics and electronic structure calculations. The Keal-Tozer functional was applied for predicting magnetic shieldings and H 2 O 2 intramolecular spin-spin coupling constants. Electron binding energies were calculated with electron propagator theory. In water, H 2 O 2 is a better proton donor than proton acceptor, and the present results indicate that this feature is important for understanding magnetic properties in solution. In comparison with the gas-phase, H 2 O 2 atoms are deshielded in water. For oxygen atoms, the deshielding is mainly determined by structural/conformational changes. Hydrogen-bond interactions explain the deshielding of protons in water. The predicted chemical shift for the H 2 O 2 protons in water (δ∼11.8 ppm) is in good agreement with experimental information (δ=11.2 ppm). The two lowest electron binding energies of H 2 O 2 in water (10.7±0.5 and 11.2±0.5 eV) are in reasonable agreement with experiment. In keeping with data from photoelectron spectroscopy, an ∼1.6 eV red-shift of the two first ionisation energies relative to the gas-phase is observed in water. The strong dependence of magnetic properties on changes of the electronic density in the nuclei environment is illustrated by a correlation between the σ( 17 O) magnetic shielding constant and the energy gap between the [2a] lowest valence and [1a] core orbitals of H 2 O 2 .

Genetic Characterization of H1N1 and H1N2 Influenza A Viruses Circulating in Ontario Pigs in 2012

PubMed Central

Grgić, Helena; Costa, Marcio; Friendship, Robert M.; Carman, Susy; Nagy, Éva; Poljak, Zvonimir

2015-01-01

The objective of this study was to characterize H1N1 and H1N2 influenza A virus isolates detected during outbreaks of respiratory disease in pig herds in Ontario (Canada) in 2012. Six influenza viruses were included in analysis using full genome sequencing based on the 454 platform. In five H1N1 isolates, all eight segments were genetically related to 2009 pandemic virus (A(H1N1)pdm09). One H1N2 isolate had hemagglutinin (HA), polymerase A (PA) and non-structural (NS) genes closely related to A(H1N1)pdm09, and neuraminidase (NA), matrix (M), polymerase B1 (PB1), polymerase B2 (PB2), and nucleoprotein (NP) genes originating from a triple-reassortant H3N2 virus (tr H3N2). The HA gene of five Ontario H1 isolates exhibited high identity of 99% with the human A(H1N1)pdm09 [A/Mexico/InDRE4487/09] from Mexico, while one Ontario H1N1 isolate had only 96.9% identity with this Mexican virus. Each of the five Ontario H1N1 viruses had between one and four amino acid (aa) changes within five antigenic sites, while one Ontario H1N2 virus had two aa changes within two antigenic sites. Such aa changes in antigenic sites could have an effect on antibody recognition and ultimately have implications for immunization practices. According to aa sequence analysis of the M2 protein, Ontario H1N1 and H1N2 viruses can be expected to offer resistance to adamantane derivatives, but not to neuraminidase inhibitors. PMID:26030614

New crystals of the CsHSO{sub 4}–CsH{sub 2}PO{sub 4}–H{sub 2}O system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Makarova, I. P., E-mail: makarova@crys.ras.ru; Grebenev, V. V.; Komornikov, V. A.

2016-11-15

Cs{sub 6}H(HSO{sub 4}){sub 3}(H{sub 2}PO{sub 4}){sub 4} crystals, grown for the first time based on an analysis of the phase diagram of the CsHSO{sub 4}–CsH{sub 2}PO{sub 4}–H{sub 2}O ternary system, have been investigated by structural analysis using synchrotron radiation. The atomic structure of the crystals is determined and its specific features are analyzed.

A new methodology of spatial cross-correlation analysis.

PubMed

Chen, Yanguang

2015-01-01

Spatial correlation modeling comprises both spatial autocorrelation and spatial cross-correlation processes. The spatial autocorrelation theory has been well-developed. It is necessary to advance the method of spatial cross-correlation analysis to supplement the autocorrelation analysis. This paper presents a set of models and analytical procedures for spatial cross-correlation analysis. By analogy with Moran's index newly expressed in a spatial quadratic form, a theoretical framework is derived for geographical cross-correlation modeling. First, two sets of spatial cross-correlation coefficients are defined, including a global spatial cross-correlation coefficient and local spatial cross-correlation coefficients. Second, a pair of scatterplots of spatial cross-correlation is proposed, and the plots can be used to visually reveal the causality behind spatial systems. Based on the global cross-correlation coefficient, Pearson's correlation coefficient can be decomposed into two parts: direct correlation (partial correlation) and indirect correlation (spatial cross-correlation). As an example, the methodology is applied to the relationships between China's urbanization and economic development to illustrate how to model spatial cross-correlation phenomena. This study is an introduction to developing the theory of spatial cross-correlation, and future geographical spatial analysis might benefit from these models and indexes.

Synthesis, spectral and antifungal analysis of diaryldithiophosphates of mono- and dibutyltin(IV): x-ray structure of [{(3,5-CH3)2C6H3O)2PS2}2Sn(nBu)2].

PubMed

Syed, Atiya; Khajuria, Ruchi; Kumar, Sandeep; Jassal, Amanpreet Kaur; Hundal, Maninder S; Pandey, Sushil K

2014-01-01

Diaryldithiophosphate complexes of mono- and dibutyltin(IV) corresponding to [(ArO)(2)PS(2)(n)Sn(nBu)xCl(4-x-n)] (Ar = o-CH(3)C(6)H(4), m-CH(3)C(6)H(4), p-CH(3)C(6)H(4), 4-Cl-3-CH(3)C(6)H(3), (3,5-CH(3))(2)C(6)H(3); n = 1, 2 for x = 1 and n = 2 for x = 2) were successfully isolated and characterized by elemental analyses, IR, multinuclear NMR ((1)H, (13)C, (31)P and (119)Sn) spectroscopy and X-ray analysis. The thermal properties of the complex [(3,5-CH(3))(2)C(6)H(3)O(2)PS(2)](2)Sn(nBu)(2) (12) have been examined by combined DTA/ DTG thermal analyses. Single crystal X-ray analysis of [(3,5-CH(3))(2)C(6)H(3)O(2)PS(2)](2)S(n)(nBu)(2) (12) revealed that two diaryldithiophosphate ions are coordinated to tin atom in an anisobidentate fashion through the sulfur atoms of each dithiophosphate moiety leading to distorted skew-trapezoidal bipyramidal geometry. The antifungal activity depicts that these complexes are active against fungus Penicillium chrysogenium.

Two new three-dimensional zinc phosphites templated by piperazine: [H2pip][Zn3(HPO3)4(H2O)2] and K[H2pip]0.5[Zn3(HPO3)4

NASA Astrophysics Data System (ADS)

Zhang, Xiao; Wang, Guo-Ming; Wang, Zong-Hua; Wang, Ying-Xia; Lin, Jian-Hua

2014-01-01

Two three-dimensional open-framework zinc phosphites with the same organically templated, [H2pip][Zn3(HPO3)4(H2O)2] (1) and K[H2pip]0.5[Zn3(HPO3)4] (2) (pip = piperazine), have been solvothermally synthesized and structurally characterized by IR, elemental analysis, thermogravimetric analysis, powder and single-crystal X-ray diffractions. Compound 1 consists of ZnO4 tetrahedra, [HPO3] pseudopyramids and [ZnO4(H2O)2] octahedra, which are linked through their vertexes to generate three-dimensional architecture with intersecting 8-membered channels along the [1 0 0], [0 0 1] and [1 0 1] directions. Compound 2 is constructed from strictly alternating ZnO4 tetrahedra and [HPO3] pseudopyramids, and exhibits (3,4)-connected inorganic framework with 8-, and 12-membered channels, in which the K+ and diprotonated H2pip2+ extra-framework cations reside, respectively. The coexistence of inorganic K+ and organic piperazine mixed templates in the structure is unique and, to the best of our knowledge, firstly observed in metal-phosphite materials. In addition, the participation of left-handed and right-handed helical chains in construction of the puckered 4.82 sheet structure in 2 is also noteworthy.

The Contribution of Human Factors in Military System Development: Methodological Considerations

DTIC Science & Technology

1980-07-01

Risk/Uncertainty Analysis - Project Scoring - Utility Scales - Relevance Tree Techniques (Reverse Factor Analysis) 2. Computer Simulation Simulation...effectiveness of mathematical models for R&D project selection. Management Science, April 1973, 18. 6-43 .1~ *.-. Souder, W.E. h scoring methodology for...per some interval PROFICIENCY test scores (written) RADIATION radiation effects aircrew performance on radiation environments REACTION TIME 1) (time

An Evaluation Methodology for Protocol Analysis Systems

DTIC Science & Technology

2007-03-01

Main Memory Requirement NS: Needham-Schroeder NSL: Needham-Schroeder-Lowe OCaml : Objective Caml POSIX: Portable Operating System...methodology is needed. A. PROTOCOL ANALYSIS FIELD As with any field, there is a specialized language used within the protocol analysis community. Figure...ProVerif requires that Objective Caml ( OCaml ) be installed on the system, OCaml version 3.09.3 was installed. C. WINDOWS CONFIGURATION OS

A methodological analysis of chaplaincy research: 2000-2009.

PubMed

Galek, Kathleen; Flannelly, Kevin J; Jankowski, Katherine R B; Handzo, George F

2011-01-01

The present article presents a comprehensive review and analysis of quantitative research conducted in the United States on chaplaincy and closely related topics published between 2000 and 2009. A combined search strategy identified 49 quantitative studies in 13 journals. The analysis focuses on the methodological sophistication of the studies, compared to earlier research on chaplaincy and pastoral care. Cross-sectional surveys of convenience samples still dominate the field, but sample sizes have increased somewhat over the past three decades. Reporting of the validity and reliability of measures continues to be low, although reporting of response rates has improved. Improvements in the use of inferential statistics and statistical controls were also observed, compared to previous research. The authors conclude that more experimental research is needed on chaplaincy, along with an increased use of hypothesis testing, regardless of the research designs that are used.

Antigenic and Molecular Characterization of Avian Influenza A(H9N2) Viruses, Bangladesh

PubMed Central

Shanmuganatham, Karthik; Feeroz, Mohammed M.; Jones-Engel, Lisa; Smith, Gavin J.D.; Fourment, Mathieu; Walker, David; McClenaghan, Laura; Alam, S.M. Rabiul; Hasan, M. Kamrul; Seiler, Patrick; Franks, John; Danner, Angie; Barman, Subrata; McKenzie, Pamela; Krauss, Scott; Webby, Richard J.

2013-01-01

Human infection with avian influenza A(H9N2) virus was identified in Bangladesh in 2011. Surveillance for influenza viruses in apparently healthy poultry in live-bird markets in Bangladesh during 2008–2011 showed that subtype H9N2 viruses are isolated year-round, whereas highly pathogenic subtype H5N1 viruses are co-isolated with subtype H9N2 primarily during the winter months. Phylogenetic analysis of the subtype H9N2 viruses showed that they are reassortants possessing 3 gene segments related to subtype H7N3; the remaining gene segments were from the subtype H9N2 G1 clade. We detected no reassortment with subtype H5N1 viruses. Serologic analyses of subtype H9N2 viruses from chickens revealed antigenic conservation, whereas analyses of viruses from quail showed antigenic drift. Molecular analysis showed that multiple mammalian-specific mutations have become fixed in the subtype H9N2 viruses, including changes in the hemagglutinin, matrix, and polymerase proteins. Our results indicate that these viruses could mutate to be transmissible from birds to mammals, including humans. PMID:23968540

Rat sperm motility analysis: methodologic considerations

EPA Science Inventory

The objective of these studies was to optimize conditions for computer-assisted sperm analysis (CASA) of rat epididymal spermatozoa. Methodologic issues addressed include sample collection technique, sampling region within the epididymis, type of diluent medium used, and sample c...

Comparative study of the hemagglutinin and neuraminidase genes of influenza A virus H3N2, H9N2, and H5N1 subtypes using bioinformatics techniques.

PubMed

Ahn, Insung; Son, Hyeon S

2007-07-01

To investigate the genomic patterns of influenza A virus subtypes, such as H3N2, H9N2, and H5N1, we collected 1842 sequences of the hemagglutinin and neuraminidase genes from the NCBI database and parsed them into 7 categories: accession number, host species, sampling year, country, subtype, gene name, and sequence. The sequences that were isolated from the human, avian, and swine populations were extracted and stored in a MySQL database for intensive analysis. The GC content and relative synonymous codon usage (RSCU) values were calculated using JAVA codes. As a result, correspondence analysis of the RSCU values yielded the unique codon usage pattern (CUP) of each subtype and revealed no extreme differences among the human, avian, and swine isolates. H5N1 subtype viruses exhibited little variation in CUPs compared with other subtypes, suggesting that the H5N1 CUP has not yet undergone significant changes within each host species. Moreover, some observations may be relevant to CUP variation that has occurred over time among the H3N2 subtype viruses isolated from humans. All the sequences were divided into 3 groups over time, and each group seemed to have preferred synonymous codon patterns for each amino acid, especially for arginine, glycine, leucine, and valine. The bioinformatics technique we introduce in this study may be useful in predicting the evolutionary patterns of pandemic viruses.

Radical-molecule reaction C3H+H2O: a mechanistic study.

PubMed

Dong, Hao; Ding, Yi-Hong; Sun, Chia-Chung

2005-02-08

Despite the importance of the C(3)H radical in both combustion and interstellar space, the reactions of C(3)H toward stable molecules have never been studied. In this paper, we report our detailed mechanistic study on the radical-molecule reaction C(3)H+H(2)O at the Becke's three parameter Lee-Yang-Parr-B3LYP6-311G(d,p) and coupled cluster with single, double, and triple excitations-CCSD(T)6-311G(2d,p) (single-point) levels. It is shown that the C(3)H+H(2)O reaction initially favors formation of the carbene-insertion intermediates HCCCHOH (1a,1b) rather than the direct H- or OH-abstraction process. Subsequently, the isomers (1a,1b) can undergo a direct H- extrusion to form the well-known product propynal HCCCHO (P(5)). Highly competitively, (1a,1b) can take the successive 1,4- and 1,2-H-shift interconversion to isomer H(2)CCCHO(2a,2b) and then to isomer H(2)CCHCO(3a,3b), which can finally take a direct C-C bond cleavage to give product C(2)H(3) and CO (P(1)). The other products are kinetically much less feasible. With the overall entrance barrier 10.6 kcal/mol, the title reaction can be important in postburning processes. Particularly, our calculations suggest that the title reaction may play a role in the formation of the intriguing interstellar molecule, propynal HCCCHO. The calculated results will also be useful for the analogous C(3)H reactions such as with ammonia and alkanes.

A Key Role for Apoplastic H2O2 in Norway Spruce Phenolic Metabolism.

PubMed

Laitinen, Teresa; Morreel, Kris; Delhomme, Nicolas; Gauthier, Adrien; Schiffthaler, Bastian; Nickolov, Kaloian; Brader, Günter; Lim, Kean-Jin; Teeri, Teemu H; Street, Nathaniel R; Boerjan, Wout; Kärkönen, Anna

2017-07-01

Apoplastic events such as monolignol oxidation and lignin polymerization are difficult to study in intact trees. To investigate the role of apoplastic hydrogen peroxide (H 2 O 2 ) in gymnosperm phenolic metabolism, an extracellular lignin-forming cell culture of Norway spruce ( Picea abies ) was used as a research model. Scavenging of apoplastic H 2 O 2 by potassium iodide repressed lignin formation, in line with peroxidases activating monolignols for lignin polymerization. Time-course analyses coupled to candidate substrate-product pair network propagation revealed differential accumulation of low-molecular-weight phenolics, including (glycosylated) oligolignols, (glycosylated) flavonoids, and proanthocyanidins, in lignin-forming and H 2 O 2 -scavenging cultures and supported that monolignols are oxidatively coupled not only in the cell wall but also in the cytoplasm, where they are coupled to other monolignols and proanthocyanidins. Dilignol glycoconjugates with reduced structures were found in the culture medium, suggesting that cells are able to transport glycosylated dilignols to the apoplast. Transcriptomic analyses revealed that scavenging of apoplastic H 2 O 2 resulted in remodulation of the transcriptome, with reduced carbon flux into the shikimate pathway propagating down to monolignol biosynthesis. Aggregated coexpression network analysis identified candidate enzymes and transcription factors for monolignol oxidation and apoplastic H 2 O 2 production in addition to potential H 2 O 2 receptors. The results presented indicate that the redox state of the apoplast has a profound influence on cellular metabolism. © 2017 American Society of Plant Biologists. All Rights Reserved.

Self-encapsulation of [MII(phen)2(H2O)2]2+ (M=Co, Zn) in one-dimensional nanochannels of [MII(H2O)6(BTC)2]4- (M=Co, Cu, Mn): a high HQ/CAT ratio catalyst for hydroxylation of phenols.

PubMed

Bi, Jianhong; Kong, Lingtao; Huang, Zixiang; Liu, Jinhuai

2008-06-02

Four novel three-dimensional (3D) microporous supramolecular compounds containing nanosized channels, namely, [Co(phen)2(H2O)2]2[Co(H2O)6].2BTC.21.5H2O (1), [Co(phen)2(H2O)2]2[Cu(H2O)6].2BTC.21.5H2O (2), [Co(phen)2(H2O)2]2[Mn(H2O)6].2BTC.18H2O (3), and [Zn(phen)2(H2O)2]2[Mn(H2O)6].2BTC.22.5H2O (4), were synthesized from 1,3,5-benzenetricarboxylate (BTC), 1,10-phenanthroline (phen), and the transition-metal salt(s) by self-assembly. Single-crystal X-ray structural analysis showed that the resulting 3D microporous supramolecular frameworks consist of a two-dimensional (2D) hydrogen-bonded host framework of [MII(H2O)6(BTC)2]4- (M=Co for 1, Cu for 2, Mn for 3, 4) with rectangular-shaped cavities containing [MII(phen)2(H2O)2]2+ (M=Co for 1-3, Zn for 4) guests. The guest complex is encapsulated in the 2D hydrogen-bonded host framework by hydrogen bonding and aromatic pi-pi stacking interactions, forming the 3D hydrogen-bonded framework. The catalytic activities of 1, 2, 3, and 4 were studied using hydroxylation of phenols with 30% aqueous H2O2 as a test reaction. The compounds displayed a good phenol conversion ratio and excellent channel selectivity in the hydroxylation reaction, with a maximum hydroquinone (HQ)/catechol (CAT) ratio of 3.9.

A combined crossed-beam and theoretical study of the reaction dynamics of O(3P) + C2H3 → C2H2 + OH: analysis of the nascent OH products with the preferential population of the Π(A') component.

PubMed

Park, Min-Jin; Jang, Su-Chan; Choi, Jong-Ho

2012-11-28

The gas-phase reaction dynamics of ground-state atomic oxygen [O((3)P) from the photo-dissociation of NO(2)] with vinyl radicals [C(2)H(3) from the supersonic flash pyrolysis of vinyl iodide, C(2)H(3)I] has been investigated using a combination of high-resolution laser-induced fluorescence spectroscopy in a crossed-beam configuration and ab initio calculations. Unlike the previous gas-phase bulk kinetic experiments by Baulch et al. [J. Phys. Chem. Ref. Data 34, 757 (2005)], a new exothermic channel of O((3)P) + C(2)H(3) → C(2)H(2) + OH (X (2)Π: υ" = 0) has been identified for the first time, and the population analysis shows bimodal nascent rotational distributions of OH products with low- and high-N" components with a ratio of 2.4:1. No spin-orbit propensities were observed, and the averaged ratios of Π(A('))∕Π(A") were determined to be 1.66 ± 0.27. On the basis of computations at the CBS-QB3 theory level and comparison with prior theory, the microscopic mechanisms responsible for the nascent populations can be understood in terms of two competing dynamical pathways: a direct abstraction process in the low-N" regime as the major pathway and an addition-complex forming process in the high-N" regime as the minor pathway. Particularly, during the bond cleavage process of the weakly bound van der Waals complex C(2)H(2)-OH, the characteristic pathway from the low dihedral-angle geometry was consistent with the observed preferential population of the Π(A') component in the nascent OH products. A molecular-level discussion of the reactivity, mechanism, and dynamical features of the title reaction are presented together with a comparison to gas-phase oxidation reactions of a series of prototypical hydrocarbon radicals.

The 2ν2 bands of H212CO and H213CO by high-resolution FTIR spectroscopy

NASA Astrophysics Data System (ADS)

Tan, T. L.; A'dawiah, Rabia'tul; Ng, L. L.

2017-10-01

The Fourier transform infrared (FTIR) absorption spectra of the 2ν2 overtone bands of formaldehyde H212CO and its isotopologue H213CO were recorded at an unapodized resolution of 0.0063 cm-1 in the 3300-3540 cm-1 region. Upper state (v2 = 2) rovibrational up to two sextic centrifugal distortion constants were accurately determined for both H212CO and H213CO. A total of 533 unperturbed infrared transitions of H212CO and 466 unperturbed infrared transitions of H212CO were assigned and fitted with rms deviations of 0.0012 cm-1 and 0.00084 cm-1 respectively using Watson's A-reduced Hamiltonian in the Ir representation. Analysis of new transitions for H212CO measured in this work yielded upper state constants with greater accuracy than previously reported. The infrared transitions of the 2ν2 band of H213CO were measured for the first time. The band center of the A-type 2ν2 band of H212CO was found to be 3471.71403 ± 0.00012 cm-1 and that of H213CO was 3396.628983 ± 0.000083 cm-1. Furthermore, the newly assigned high-resolution infrared lines of the 2ν2 bands in the 3300-3540 cm-1 region can be useful in detecting the H212CO and H213CO molecules in this IR region.

A combined crossed-beam and theoretical study of the reaction dynamics of O(3P) + C2H3 → C2H2 + OH: Analysis of the nascent OH products with the preferential population of the Π(A') component

NASA Astrophysics Data System (ADS)

Park, Min-Jin; Jang, Su-Chan; Choi, Jong-Ho

2012-11-01

The gas-phase reaction dynamics of ground-state atomic oxygen [O(3P) from the photo-dissociation of NO2] with vinyl radicals [C2H3 from the supersonic flash pyrolysis of vinyl iodide, C2H3I] has been investigated using a combination of high-resolution laser-induced fluorescence spectroscopy in a crossed-beam configuration and ab initio calculations. Unlike the previous gas-phase bulk kinetic experiments by Baulch et al. [J. Phys. Chem. Ref. Data 34, 757 (2005)], 10.1063/1.1748524, a new exothermic channel of O(3P) + C2H3 → C2H2 + OH (X 2Π: υ″ = 0) has been identified for the first time, and the population analysis shows bimodal nascent rotational distributions of OH products with low- and high-N″ components with a ratio of 2.4:1. No spin-orbit propensities were observed, and the averaged ratios of Π(A')/Π(A″) were determined to be 1.66 ± 0.27. On the basis of computations at the CBS-QB3 theory level and comparison with prior theory, the microscopic mechanisms responsible for the nascent populations can be understood in terms of two competing dynamical pathways: a direct abstraction process in the low-N″ regime as the major pathway and an addition-complex forming process in the high-N″ regime as the minor pathway. Particularly, during the bond cleavage process of the weakly bound van der Waals complex C2H2—OH, the characteristic pathway from the low dihedral-angle geometry was consistent with the observed preferential population of the Π(A') component in the nascent OH products. A molecular-level discussion of the reactivity, mechanism, and dynamical features of the title reaction are presented together with a comparison to gas-phase oxidation reactions of a series of prototypical hydrocarbon radicals.

Complexes in the Photocatalytic Reaction of CO2 and H2O: Theoretical Studies

PubMed Central

Luo, Dongmei; Zhang, Ning; Hong, Sanguo; Wu, Huanwen; Liu, Zhihua

2010-01-01

Complexes (H2O/CO2, e–(H2O/CO2) and h+–(H2O/CO2)) in the reaction system of CO2 photoreduction with H2O were researched by B3LYP and MP2 methods along with natural bond orbital (NBO) analysis. Geometries of these complexes were optimized and frequencies analysis performed. H2O/CO2 captured photo-induced electron and hole produced e–(H2O/CO2) and h+–(H2O/CO2), respectively. The results revealed that CO2 and H2O molecules could be activated by the photo-induced electrons and holes, and each of these complexes possessed two isomers. Due to the effect of photo-induced electrons, the bond length of C=O and H-O were lengthened, while H-O bonds were shortened, influenced by holes. The infrared (IR) adsorption frequencies of these complexes were different from that of CO2 and H2O, which might be attributed to the synergistic effect and which could not be captured experimentally. PMID:21152274

The Jovian atmospheric window at 2.7 microns: A search for H2S

NASA Technical Reports Server (NTRS)

Larson, H. P.; Davis, D. S.; Hofmann, R.; Bjoraker, G. L.

1984-01-01

The atmospheric transmission window at 2.7 microns in Jupiter's atmosphere was observed at a spectral resolution of 0.1/cm from the Kuiiper Airborne Observatory. From an analysis of the CH4 abundance (80 m-am) and the H2O abundance ( 0.0125 cm-am) it was determined that the penetration depth of solar flux at 2.7 microns is near the base of the NH3 cloud layer. The upper limit to H2O at 2.7 microns and other results suggest that photolytic reactions in Jupiter's lower troposphere may not be as significant as was previously thought. A search for H2S in Jupiter's atmosphere yielded an upper limit of 0.1 cm-am. The corresponding limit to the element abundance ratio S/H was approx. 1.7x10(-8), about 10(-3) times the solar value. Upon modeling the abundance and distribution of H2S in Jupiter's atmosphere it was concluded that, contrary to expectations, sulfur-bearing chromophores are not present in significant amounts in Jupiter's visible clouds. Rather, it appears that most of Jupiter's sulfur is locked up as NH4SH in a lower cloud layer. Alternatively, the global abundance of sulfur in Jupiter may be significantly depleted.

5-(1-Aryl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-1H-tetrazoles: Synthesis, structural characterization, Hirshfeld analysis, anti-inflammatory and anti-bacterial studies

NASA Astrophysics Data System (ADS)

Kumbar, Mahadev N.; Kamble, Ravindra R.; Dasappa, Jagadeesh Prasad; Bayannavar, Praveen K.; Khamees, Hussien Ahmed; Mahendra, M.; Joshi, Shrinivas D.; Dodamani, Suneel; Rasal, V. P.; Jalalpure, Sunil

2018-05-01

A series of novel 5-(1-aryl-3-(thiophen-2-yl)-1H-pyrazol-4-yl)-1H-tetrazoles 7(h-s) were designed and synthesized. Structural characterization was done by spectral and single crystal X-ray studies. The intermolecular interactions of compound 7n were quantified and visualized using Hirshfeld surface analysis. Structures of newly synthesized compounds were docked into active site of COX-2 enzyme PDB:

A neural network potential energy surface for the NaH2 system and dynamics studies on the H(2S) + NaH(X1Σ+) → Na(2S) + H2(X1Σg+) reaction.

PubMed

Wang, Shufen; Yuan, Jiuchuang; Li, Huixing; Chen, Maodu

2017-08-02

In order to study the dynamics of the reaction H( 2 S) + NaH(X 1 Σ + ) → Na( 2 S) + H 2 (X 1 Σ g + ), a new potential energy surface (PES) for the ground state of the NaH 2 system is constructed based on 35 730 ab initio energy points. Using basis sets of quadruple zeta quality, multireference configuration interaction calculations with Davidson correction were carried out to obtain the ab initio energy points. The neural network method is used to fit the PES, and the root mean square error is very small (0.00639 eV). The bond lengths, dissociation energies, zero-point energies and spectroscopic constants of H 2 (X 1 Σ g + ) and NaH(X 1 Σ + ) obtained on the new NaH 2 PES are in good agreement with the experiment data. On the new PES, the reactant coordinate-based time-dependent wave packet method is applied to study the reaction dynamics of H( 2 S) + NaH(X 1 Σ + ) → Na( 2 S) + H 2 (X 1 Σ g + ), and the reaction probabilities, integral cross-sections (ICSs) and differential cross-sections (DCSs) are obtained. There is no threshold in the reaction due to the absence of an energy barrier on the minimum energy path. When the collision energy increases, the ICSs decrease from a high value at low collision energy. The DCS results show that the angular distribution of the product molecules tends to the forward direction. Compared with the LiH 2 system, the NaH 2 system has a larger mass and the PES has a larger well at the H-NaH configuration, which leads to a higher ICS value in the H( 2 S) + NaH(X 1 Σ + ) → Na( 2 S) + H 2 (X 1 Σ g + ) reaction. Because the H( 2 S) + NaH(X 1 Σ + ) → Na( 2 S) + H 2 (X 1 Σ g + ) reaction releases more energy, the product molecules can be excited to a higher vibrational state.

Discourse analysis: A useful methodology for health-care system researches

PubMed Central

Yazdannik, Ahmadreza; Yousefy, Alireza; Mohammadi, Sepideh

2017-01-01

Discourse analysis (DA) is an interdisciplinary field of inquiry and becoming an increasingly popular research strategy for researchers in various disciplines which has been little employed by health-care researchers. The methodology involves a focus on the sociocultural and political context in which text and talk occur. DA adds a linguistic approach to an understanding of the relationship between language and ideology, exploring the way in which theories of reality and relations of power are encoded in such aspects as the syntax, style, and rhetorical devices used in texts. DA is a useful and productive qualitative methodology but has been underutilized within health-care system research. Without a clear understanding of discourse theory and DA it is difficult to comprehend important research findings and impossible to use DA as a research strategy. To redress this deficiency, in this article, represents an introduction to concepts of discourse and DA, DA history, Philosophical background, DA types and analysis strategy. Finally, we discuss how affect to the ideological dimension of such phenomena discourse in health-care system, health beliefs and intra-disciplinary relationship in health-care system. PMID:29296612

Discourse analysis: A useful methodology for health-care system researches.

PubMed

Yazdannik, Ahmadreza; Yousefy, Alireza; Mohammadi, Sepideh

2017-01-01

Discourse analysis (DA) is an interdisciplinary field of inquiry and becoming an increasingly popular research strategy for researchers in various disciplines which has been little employed by health-care researchers. The methodology involves a focus on the sociocultural and political context in which text and talk occur. DA adds a linguistic approach to an understanding of the relationship between language and ideology, exploring the way in which theories of reality and relations of power are encoded in such aspects as the syntax, style, and rhetorical devices used in texts. DA is a useful and productive qualitative methodology but has been underutilized within health-care system research. Without a clear understanding of discourse theory and DA it is difficult to comprehend important research findings and impossible to use DA as a research strategy. To redress this deficiency, in this article, represents an introduction to concepts of discourse and DA, DA history, Philosophical background, DA types and analysis strategy. Finally, we discuss how affect to the ideological dimension of such phenomena discourse in health-care system, health beliefs and intra-disciplinary relationship in health-care system.

Novel H7N2 and H5N6 Avian Influenza A Viruses in Sentinel Chickens: A Sentinel Chicken Surveillance Study.

PubMed

Zhao, Teng; Qian, Yan-Hua; Chen, Shan-Hui; Wang, Guo-Lin; Wu, Meng-Na; Huang, Yong; Ma, Guang-Yuan; Fang, Li-Qun; Gray, Gregory C; Lu, Bing; Tong, Yi-Gang; Ma, Mai-Juan; Cao, Wu-Chun

2016-01-01

In 2014, a sentinel chicken surveillance for avian influenza viruses was conducted in aquatic bird habitat near Wuxi City, Jiangsu Province, China. Two H7N2, one H5N6, and two H9N2 viruses were isolated. Sequence analysis revealed that the H7N2 virus is a novel reassortant of H7N9 and H9N2 viruses and H5N6 virus is a reassortant of H5N1 clade 2.3.4 and H6N6 viruses. Substitutions V186 and L226 (H3 numbering) in the hemagglutinin (HA) gene protein was found in two H7N2 viruses but not in the H5N6 virus. Two A138 and A160 mutations were identified in the HA gene protein of all three viruses but a P128 mutation was only observed in the H5N6 virus. A deletion of 3 and 11 amino acids in the neuraminidase stalk region was found in two H7N2 and H5N6 viruses, respectively. Moreover, a mutation of N31 in M2 protein was observed in both two H7N2 viruses. High similarity of these isolated viruses to viruses previously identified among poultry and humans, suggests that peridomestic aquatic birds may play a role in sustaining novel virus transmission. Therefore, continued surveillance is needed to monitor these avian influenza viruses in wild bird and domestic poultry that may pose a threat to poultry and human health.

Genome-wide increase in histone H2A ubiquitylation in a mouse model of Huntington's disease.

PubMed

McFarland, Karen N; Das, Sudeshna; Sun, Ting Ting; Leyfer, Dmitri; Kim, Mee-Ohk; Xia, Eva; Sangrey, Gavin R; Kuhn, Alexandre; Luthi-Carter, Ruth; Clark, Timothy W; Sadri-Vakili, Ghazaleh; Cha, Jang-Ho J

2013-01-01

Huntington's disease (HD) is a neurodegenerative disorder with selective vulnerability of striatal neurons and involves extensive transcriptional dysregulation early in the disease process. Previous work in cell and mouse models has shown that histone modifications are altered in HD. Specifically, monoubiquitylated histone H2A (uH2A) is present at the promoters of downregulated genes which led to the hypothesis that uH2A plays a role in transcriptional silencing in HD. To broaden our view of uH2A function in transcription in HD, we examined genome-wide binding sites of uH2A in 12-week old striatal tissue from R6/2 transgenic HD mouse model. We used chromatin immunoprecipitation followed by genomic promoter microarray hybridization (ChIP-chip) and then interrogated how these binding sites correlate with transcribed genes. Our analysis reveals that, while uH2A levels are globally increased at the genome in the transgenic (TG) striatum, uH2A localization at a gene did not strongly correlate with the absence of its transcript. Furthermore, analysis of differential ubiquitylation in wild-type (WT) and TG striata did not reveal the expected enrichment of uH2A at genes with decreased expression in the TG striatum. This first description of genome-wide localization of uH2A in an HD model reveals that monoubiquitylation of histone H2A may not function at the level of the individual gene but may rather influence transcription through global chromatin structure.

Associated phoria and the measuring and correcting methodology after H.-J. Haase (MKH).

PubMed

Brautaset, R L; Jennings, J A

2001-09-01

The test charts included in the Polatest, designed by H.-J. Haase and manufactured by Zeiss, are used in Germany, Switzerland and Scandinavia for prism correction of 'associated phoria.' From clinical experience with the Polatest Haase developed a motor and sensory theory of the different stages of decompensation of 'associated phoria ' and a strategy for its prismatic correction - the MKH (Measuring and Correcting Methodology after H.-J. Haase). The theory challenges many accepted ideas about the plasticity of the visual system and the use of prisms in the treatment of sensory abnormalities. This article, the first full description in English, describes and critically discusses the MKH.

A new approach to mixed H2/H infinity controller synthesis using gradient-based parameter optimization methods