Synthesis, characterization and molecular structure of 1,1′ bis(diphenylphosphino ferrocene)dioxide complex of uranyl nitrate

A 1,1' bis(diphenylphosphino ferrocene) dioxide complex of uranyl nitrate was synthesized and characterized by IR, H-1 and P-31{H-1} NMR spectroscopic and X-ray diffraction methods. The structure of the compound shows that the uranium atom is surrounded by eight oxygen atoms in a hexagonal bi-pyramidal geometry. Two oxygen atoms from 1,1' bis(diphenylphosphino ferrocene) dioxide ligand and four oxygen atoms from the nitrate groups form a planar hexagon. The two uranyl oxygen atoms occupy the axial position. The 1,1' bis(diphenylphosphino ferrocene) dioxide ligand acts as a bidentate chelating ligand with a bite angle of 71.56(8)degrees around the uranium(VI) atom, which is much smaller in value compare to any of the previously reported values (90.1 degrees-154.0 degrees) for this ligand.

In vivo characterization of Lactobacillus johnsonii FI9785 for use as a defined competitive exclusion agent against bacterial pathogens in poultry

Aims: To test the efficacy of Lactobacillus johnsonii FI9785 in reducing the colonization and shedding of Salmonella enterica serotype Enteritidis, Escherichia coli O78:K80 and Clostridium perfringens in poultry. Methods and Results: Specific pathogen-free chicks (1 day old) were dosed with a single oral inoculum of 1 x 10(9) CFU. Lactobacillus johnsonii FI9785 and 24 h later were challenged in separate experiments with S. Enteritidis (S1400, nal(r)) and E. coli O78:K80 (EC34195, nal(r)). There were no significant effects against S. Enteritidis whereas colonization of the small intestine by E. coli O78:K80 was reduced significantly. Both S. Enteritidis and E. coli colonized the caeca and colon to levels equivalent to control birds and there was no reduction in shedding as assessed by a semi-quantitative cloacal swabbing technique. Specific pathogen-free chicks (20 day old) were dosed with a single oral inoculum of 1 x 10(9) CFU L. johnsonii FI9785 and 24 h later were challenged with C. perfringens. A single oral dose of L. johnsonii FI9785 was sufficient to suppress all aspects of colonization and persistence of C. perfringens. Conclusions: Lactobacillus johnsonii FI9785 may be given to poultry for use as a competitive exclusion agent to control C. perfringens. Significance and Impact of the Study: Lactobacillus johnsonii FI9785 may be a valuable tool to control the endemic disease of necrotic enteritis, thereby reducing economic losses associated with reduced use of antimicrobials in the poultry industry.

Synthesis, characterization and molecular structure of 1,1′ bis (diphenyl phosphino ferrocene) dioxide complex of the cis-uranyl dichloride

A 1,1' bis(diphenyl phosphino ferrocene) dioxide complex of the uranyl dichloride was synthesized and characterized by elemental analysis, H-1, P-31{H-1} NMR and X-ray diffraction methods. The structure of the compound shows that the uranium(VI) ion is surrounded by four oxygen and two chlorine atoms in an octahedral geometry. Two oxygen atoms from the bis (diphenyl phosphino ferrocene) dioxide and two chlorine atoms form a square planar arrangement. Two uranyl oxygen atoms occupy the axial positions. The bis(diphenyl phosphino ferrocene) dioxide ligand acts as a bidentate chelating ligand with a bite angle of 82.90(16)degrees around the uranyl group. The two chlorine atoms are mutually cis with a CI-U-Cl angle of 97.75(7)degrees.

Synthesis, structural characterization and catalytic activity of a multifunctional enzyme mimetic oxoperoxovanadium(v) complex

The synthesis and structural characterization of a novel oxoperoxovanadium(v) complex [VO(O-2)(PAH)-(phen)] containing the ligands 2-phenylacetohydroxamic acid (PAHH) and 1,10-phenanthroline (phen) has been accomplished. The oxoperoxovanadium(v) complex was found to mimic both vanadate-dependent haloperoxidase (VHPO) activity as well as nuclease activity through effective interaction with DNA. The complex is the first example of a structurally characterized stable oxoperoxovanadium(v) complex with a coordinated bi-dentate hydroximate moiety (-CONHO-) from 2-phenylacetohydroximate (PAH). The oxoperoxovanadium(v) complex has been used as catalyst for the peroxidative bromination reaction of some unsaturated alcohols (e.g. 4-pentene-1-ol, 1-octene-3-ol and 9-decene-1-ol) in the presence of H2O2 and KBr. The catalytic products have been characterized by GC-MS analysis and spectrophotometric methods. The DNA binding of this complex has been established with CT DNA whereas the DNA cleavage was demonstrated with plasmid DNA. The interactions of the complex with DNA have been monitored by electronic absorption and fluorescence emission spectroscopy. Viscometric measurements suggest that the compound is a DNA intercalator. The nuclease activity of this complex was confirmed by gel electrophoresis studies.

Handbook of research methods and applications in empirical finance

The objective of this book is to present the quantitative techniques that are commonly employed in empirical finance research together with real world, state of the art research examples. Each chapter is written by international experts in their fields. The unique approach is to describe a question or issue in finance and then to demonstrate the methodologies that may be used to solve it. All of the techniques described are used to address real problems rather than being presented for their own sake and the areas of application have been carefully selected so that a broad range of methodological approaches can be covered. This book is aimed primarily at doctoral researchers and academics who are engaged in conducting original empirical research in finance. In addition, the book will be useful to researchers in the financial markets and also advanced Masters-level students who are writing dissertations.

Assessment of intercalibration methods for satellite microwave humidity sounders

Three methods for intercalibrating humidity sounding channels are compared to assess their merits and demerits. The methods use the following: (1) natural targets (Antarctica and tropical oceans), (2) zonal average brightness temperatures, and (3) simultaneous nadir overpasses (SNOs). Advanced Microwave Sounding Unit-B instruments onboard the polar-orbiting NOAA 15 and NOAA 16 satellites are used as examples. Antarctica is shown to be useful for identifying some of the instrument problems but less promising for intercalibrating humidity sounders due to the large diurnal variations there. Owing to smaller diurnal cycles over tropical oceans, these are found to be a good target for estimating intersatellite biases. Estimated biases are more resistant to diurnal differences when data from ascending and descending passes are combined. Biases estimated from zonal-averaged brightness temperatures show large seasonal and latitude dependence which could have resulted from diurnal cycle aliasing and scene-radiance dependence of the biases. This method may not be the best for channels with significant surface contributions. We have also tested the impact of clouds on the estimated biases and found that it is not significant, at least for tropical ocean estimates. Biases estimated from SNOs are the least influenced by diurnal cycle aliasing and cloud impacts. However, SNOs cover only relatively small part of the dynamic range of observed brightness temperatures.

Cloud clearing techniques over land for land surface temperature retrieval from the Advanced Along Track Scanning Radiometer

We present five new cloud detection algorithms over land based on dynamic threshold or Bayesian techniques, applicable to the Advanced Along Track Scanning Radiometer (AATSR) instrument and compare these with the standard threshold based SADIST cloud detection scheme. We use a manually classified dataset as a reference to assess algorithm performance and quantify the impact of each cloud detection scheme on land surface temperature (LST) retrieval. The use of probabilistic Bayesian cloud detection methods improves algorithm true skill scores by 8-9 % over SADIST (maximum score of 77.93 % compared to 69.27 %). We present an assessment of the impact of imperfect cloud masking, in relation to the reference cloud mask, on the retrieved AATSR LST imposing a 2 K tolerance over a 3x3 pixel domain. We find an increase of 5-7 % in the observations falling within this tolerance when using Bayesian methods (maximum of 92.02 % compared to 85.69 %). We also demonstrate that the use of dynamic thresholds in the tests employed by SADIST can significantly improve performance, applicable to cloud-test data to provided by the Sea and Land Surface Temperature Radiometer (SLSTR) due to be launched on the Sentinel 3 mission (estimated 2014).

Polymer protected gold nanoparticles: synthesis, characterization and application in catalysis

This review discusses the stabilization of gold nanoparticles (AuNPs) by nonionic, anionic, cationic and amphoteric polymers. The protocols used for synthesis of AuNPs in aqueous and organic solvents are described. Size, shape and morphology of AuNPs are characterized by various physicochemical methods. Application aspects of polymer-protected AuNPs in catalysis are outlined.

Advanced multivariate analysis to assess remediation of hydrocarbons in soils

Accurate monitoring of degradation levels in soils is essential in order to understand and achieve complete degradation of petroleum hydrocarbons in contaminated soils. We aimed to develop the use of multivariate methods for the monitoring of biodegradation of diesel in soils and to determine if diesel contaminated soils could be remediated to a chemical composition similar to that of an uncontaminated soil. An incubation experiment was set up with three contrasting soil types. Each soil was exposed to diesel at varying stages of degradation and then analysed for key hydrocarbons throughout 161 days of incubation. Hydrocarbon distributions were analysed by Principal Coordinate Analysis and similar samples grouped by cluster analysis. Variation and differences between samples were determined using permutational multivariate analysis of variance. It was found that all soils followed trajectories approaching the chemical composition of the unpolluted soil. Some contaminated soils were no longer significantly different to that of uncontaminated soil after 161 days of incubation. The use of cluster analysis allows the assignment of a percentage chemical similarity of a diesel contaminated soil to an uncontaminated soil sample. This will aid in the monitoring of hydrocarbon contaminated sites and the establishment of potential endpoints for successful remediation.

Evaluation of simulated sea-ice concentrations from sea-ice/ocean models using satellite data and polynya classification methods

Sea-ice concentrations in the Laptev Sea simulated by the coupled North Atlantic-Arctic Ocean-Sea-Ice Model and Finite Element Sea-Ice Ocean Model are evaluated using sea-ice concentrations from Advanced Microwave Scanning Radiometer-Earth Observing System satellite data and a polynya classification method for winter 2007/08. While developed to simulate largescale sea-ice conditions, both models are analysed here in terms of polynya simulation. The main modification of both models in this study is the implementation of a landfast-ice mask. Simulated sea-ice fields from different model runs are compared with emphasis placed on the impact of this prescribed landfast-ice mask. We demonstrate that sea-ice models are not able to simulate flaw polynyas realistically when used without fast-ice description. Our investigations indicate that without landfast ice and with coarse horizontal resolution the models overestimate the fraction of open water in the polynya. This is not because a realistic polynya appears but due to a larger-scale reduction of ice concentrations and smoothed ice-concentration fields. After implementation of a landfast-ice mask, the polynya location is realistically simulated but the total open-water area is still overestimated in most cases. The study shows that the fast-ice parameterization is essential for model improvements. However, further improvements are necessary in order to progress from the simulation of large-scale features in the Arctic towards a more detailed simulation of smaller-scaled features (here polynyas) in an Arctic shelf sea.

Sampling uncertainty in gridded sea surface temperature products and Advanced Very High Resolution Radiometer (AVHRR) Global Area Coverage (GAC) data

Sea surface temperature (SST) data are often provided as gridded products, typically at resolutions of order 0.05 degrees from satellite observations to reduce data volume at the request of data users and facilitate comparison against other products or models. Sampling uncertainty is introduced in gridded products where the full surface area of the ocean within a grid cell cannot be fully observed because of cloud cover. In this paper we parameterise uncertainties in SST as a function of the percentage of clear-sky pixels available and the SST variability in that subsample. This parameterisation is developed from Advanced Along Track Scanning Radiometer (AATSR) data, but is applicable to all gridded L3U SST products at resolutions of 0.05-0.1 degrees, irrespective of instrument and retrieval algorithm, provided that instrument noise propagated into the SST is accounted for. We also calculate the sampling uncertainty of ~0.04 K in Global Area Coverage (GAC) Advanced Very High Resolution Radiometer (AVHRR) products, using related methods.

In silico identification and characterization of protein-ligand binding sites

Protein–ligand binding site prediction methods aim to predict, from amino acid sequence, protein–ligand interactions, putative ligands, and ligand binding site residues using either sequence information, structural information, or a combination of both. In silico characterization of protein–ligand interactions has become extremely important to help determine a protein’s functionality, as in vivo-based functional elucidation is unable to keep pace with the current growth of sequence databases. Additionally, in vitro biochemical functional elucidation is time-consuming, costly, and may not be feasible for large-scale analysis, such as drug discovery. Thus, in silico prediction of protein–ligand interactions must be utilized to aid in functional elucidation. Here, we briefly discuss protein function prediction, prediction of protein–ligand interactions, the Critical Assessment of Techniques for Protein Structure Prediction (CASP) and the Continuous Automated EvaluatiOn (CAMEO) competitions, along with their role in shaping the field. We also discuss, in detail, our cutting-edge web-server method, FunFOLD for the structurally informed prediction of protein–ligand interactions. Furthermore, we provide a step-by-step guide on using the FunFOLD web server and FunFOLD3 downloadable application, along with some real world examples, where the FunFOLD methods have been used to aid functional elucidation.