bluuebunny/crossref_metadata_2025_split huggingface dataset:
Metacommunity and phylogenetic structure determine wildlife and zoonotic infectious disease patterns in time and space
Authors: Suzán Gerardo , García‐Peña Gabriel E. , Castro‐Arellano Ivan , Rico Oscar , Rubio André V. , Tolsá María J. , Roche Benjamin , Hosseini Parviez R. , Rizzoli Annapaola , Murray Kris A. , Zambrana‐Torrelio Carlos , Vittecoq Marion , Bailly Xavier , Aguirre A. Alonso , Daszak Peter , Prieur‐Richard Anne‐Helene , Mills James N. , Guégan Jean‐Francois 
Published: January 2015

AbstractThe potential for disease transmission at the interface of wildlife, domestic animals and humans has become a major concern for public health and conservation biology. Research in this subject is commonly conducted at local scales while the regional context is neglected. We argue that prevalence of infection at local and regional levels is influenced by three mechanisms occurring at the landscape level in a metacommunity context. First, (1) dispersal, colonization, and extinction of pathogens, reservoir or vector hosts, and nonreservoir hosts, may be due to stochastic and niche‐based processes, thus determining distribution of all species, and then their potential interactions, across local communities (metacommunity structure). Second, (2) anthropogenic processes may drive environmental filtering of hosts, nonhosts, and pathogens. Finally, (3) phylogenetic diversity relative to reservoir or vector host(s), within and between local communities may facilitate pathogen persistence and circulation. Using a metacommunity approach, public heath scientists may better evaluate the factors that predispose certain times and places for the origin and emergence of infectious diseases. The multidisciplinary approach we describe fits within a comprehensive One Health and Ecohealth framework addressing zoonotic infectious disease outbreaks and their relationship to their hosts, other animals, humans, and the environment.
Tracing the Iron Nitrosyl Complex [Fe(2,2′‐bipyridine)(CN)3(NO)]–
Authors: Foi Ana , Di Salvo Florencia , Doctorovich Fabio , Roy Tapashi G. , Stirnat Kathrin , Biewer Christian , Klein Axel 
Published: January 2015

AbstractThe previously reported complex [Ph4P][Fe(bpy)(CN)3(NO)] (bpy = 2,2′‐bipyridine) was synthesised and characterised in detail using UV/Vis absorption and IR spectroscopy, cyclic voltammetry, and single‐crystal XRD. Detailed spectroelectrochemical (UV/Vis, IR and EPR) insight adds perfectly to the previous electrochemical characterisation of this complex. The description of this {Fe(NO)}7 complex as a low‐spin FeII–NO· system based on the spectroscopic results is supported by DFT calculations. Reversible oxidation leads to the corresponding {Fe(NO)}6 (FeII–NO+) complex, whereas the reduction to the formal {Fe(NO)}8 species [presumably (FeII–NO–)] occurs irreversibly. When trying to synthesise further derivatives that contain other α‐diimine ligands, only for the 1,10‐phenanthroline (phen) derivative were some results obtained. For other ligands the obtained materials were too reactive. The reasons for such behaviour are also discussed.
Crystalline Non‐Equilibrium Phase of a Cobalt(II) Complex with Tridentate Ligands
Authors: Förster Christoph , Gorelik Tatiana E. , Kolb Ute , Ksenofontov Vadim , Heinze Katja 
Published: January 2015

AbstractIn six‐coordinate complexes, flexible tridentate ligands enable mer, cis‐fac, and trans‐fac stereoisomers. With labile metal ions of the first transition metal series, typically only the final thermodynamic product is available because of the rapid isomerization processes. Here we report on the structural characterization of a so far elusive kinetic intermediate of [Co(ddpd)2](BF4)2 (1; ddpd = N,N′‐dimethyl‐N,N′‐dipyridine‐2‐yl‐pyridine‐2,6‐diamine). Microcrystals of the cis‐fac isomer of 1 were obtained by rapid precipitation. The solid‐state structure of cis‐fac‐1 was determined from electron diffraction data.
Mechanistic Insights into Phenol Oxidation by a Copper(II) Complex of a Pyridine‐ and Amide‐Containing Copolymer in an Aqueous Medium
Authors: Lykourinou Vasiliki , Ming Li‐June 
Published: January 2015

AbstractInvited for the cover of this issue is the group of Li‐June Ming at the University of South Florida, USA. The cover image shows the pathways for phenol oxidation by copper(II) centers of a copolymer scaffold in an aqueous environment, representing a green method for chemical processes and environmental remediation.
Oxime‐Mediated Oxychlorination and Oxybromination of Unactivated Olefins
Authors: Dong Kui‐Yong , Qin Hai‐Tao , Liu Feng , Zhu Chen 
Published: January 2015

AbstractAn oxime‐mediated oxychlorination and oxybromination of unactivated olefins relying on palladium catalysis has been developed. A wide range of chlorinated and brominated isoxazolines has been synthesized in moderate to good yields. To demonstrate the value of the method, the brominated isoxazoline has been further converted to other useful synthetic feedstock.
Enhanced characterization of oil sands acid-extractable organics fractions using electrospray ionization–high-resolution mass spectrometry and synchronous fluorescence spectroscopy
Authors: Bauer Anthony E. , Frank Richard A. , Headley John V. , Peru Kerry M. , Hewitt L. Mark , Dixon D. George 
Published: January 2015

Abstract

The open pit oil sands mining operations north of Fort McMurray, Alberta, Canada, are accumulating tailings waste at a rate approximately equal to 4.9 million m3/d. Naphthenic acids are among the most toxic components within tailings to aquatic life, but structural components have largely remained unidentified. In the present study, electrospray ionization high-resolution mass spectrometry (ESI-HRMS) and synchronous fluorescence spectroscopy (SFS) were used to characterize fractions derived from the distillation of an acid-extractable organics (AEO) mixture isolated from oil sands process-affected water (OSPW). Mean molecular weights of each fraction, and their relative proportions to the whole AEO extract, were as follows: fraction 1: 237 Da, 8.3%; fraction 2: 240 Da, 23.8%; fraction 3: 257 Da, 26.7%; fraction 4: 308 Da, 18.9%; fraction 5: 355 Da, 10.0%. With increasing mean molecular weight of the AEO fractions, a concurrent increase occurred in the relative abundance of nitrogen-, sulfur-, and oxygen-containing ions, double-bond equivalents, and degree of aromaticity. Structures present in the higher-molecular-weight fractions (fraction 4 and fraction 5) suggested the presence of heteroatoms, dicarboxyl and dihydroxy groups, and organic acid compounds with the potential to function as estrogens. Because organic acid compositions become dominated by more recalcitrant, higher-molecular-weight acids during natural degradation, these findings are important in the context of oil sands tailings pond water remediation. Environ Toxicol Chem 2015;34:1001–1008. © 2015 SETAC
Modelling the impacts of spatial heterogeneity in soil hydraulic properties on hydrological process in the upper reach of the Heihe River in the Qilian Mountains, Northwest China
Authors: Jin Xin , Zhang Lanhui , Gu Juan , Zhao Chen , Tian Jie , He Chansheng 
Published: January 2015

AbstractSpatial heterogeneity of soil has great impacts on dynamic processes of the hydrological systems. However, it is challenging and expensive to obtain spatial distribution of soil hydraulic properties, which often requires extensive soil sampling and observations and intensive laboratory analyses, especially in high elevation, hard to access mountainous areas. This study evaluates the impacts of soil heterogeneity on hydrological process in a high elevation, topographically complex watershed in Northwest China. Two approaches were used to derive the spatial heterogeneity of soil properties in the study watershed: (1) the spatial clustering method, Full‐Order‐CLK was used to determine five soil heterogeneous clusters (configurations 97, 80, 60, 40 and 20) through large number of soil sampling and in situ observations, and (2) the average values of soil hydraulic properties for each soil type were derived from the coarse provincial soil data sets (Gansu Soil Handbook at 1 : 1 000 000 scale). Subsequently, Soil and Water Assessment Tool model was used to quantify the impact of the spatial heterogeneity of soil hydraulic properties on hydrological process in the study watershed. Results show the simulations by Soil and Water Assessment Tool with the spatially clustered soil hydraulic information from the field sampling data had much better representation of the soil heterogeneity and had more accurate performance than the model using the average soil property values for each soil type derived from the coarse soil data sets. Thus, incorporating detailed field sampling, soil heterogeneity data greatly improve performance in hydrological modelling. Copyright © 2015 John Wiley & Sons, Ltd.
Kinetic and Thermodynamic Study of the Reduction of 1,1‐Diphenylethylene by a Thermally Frustrated Diethyl Ether‐BCF Lewis Pair
Authors: Whittemore Sean M. , Autrey Tom 
Published: January 2015

AbstractThe reaction enthalpy and rate of reduction of 1,1‐diphenylethylene (DPE) by the frustrated Lewis pair formed between tris‐pentafluorophenylborane (BCF) and diethyl ether (Et2O) in dichloromethane have been determined by mixing calorimetry. At 50 °C and 13.6 atm hydrogen, a 0.08 M solution of DPE is reduced to 1,1‐diphenylethane, in the presence of 1 equivalent BCF and 0.8 equivalents Et2O, in 40 minutes. NMR spectroscopy showed>99 % conversion to the reduced product. The rate of conversion of the olefin to the alkane, as monitored by the time‐dependent heat flow, showed a linear dependence on the free Et2O and BCF concentration. Integration of the heat flux provides a measurement of the reaction enthalpy, ΔH, of ca. −116±4 kJ mol−1 for the reaction Ph2C=CH2+H2→Ph2CHCH3. The equilibrium constant for dative adduct formation, Et2O+BCF↔Et2O−BCF, was determined as a function of temperature by 19F NMR spectroscopy, and provided an experimental measurement of the enthalpy, ΔH=−54.6±3.3 kJ mol−1, and entropy, ΔS=−154±13 J mol−1 K−1, for dative bond formation in DCM. Extrapolation of the Van’t Hoff plot to 50 °C provides Keq, which is used to estimate the concentration of free BCF and Et2O available to activate hydrogen.
Preliminary evaluation of local drug delivery of amphotericin B and in vivo degradation of chitosan and polyethylene glycol blended sponges
Authors: Parker Ashley Cox , Rhodes Cheyenne , Jennings Jessica Amber , Hittle Lauren , Shirtliff Mark , Bumgardner Joel D. , Haggard Warren O. 
Published: January 2015

AbstractThis research investigated the combination of polyethylene glycol with chitosan in point‐of‐care loaded sponges made by one or two lyophilizations for adjunctive local antifungal delivery in musculoskeletal wounds. Blended and control chitosan sponges were evaluated in vitro for antifungal release and activity, degradation, cytocompatibility, and characterized for spectroscopic, crystallinity, thermal, and morphologic material properties. In vivo biocompatibility and degradation of sponges were also evaluated in a rat intramuscular pouch model 4 and 10 days after implantation. Blended sponges released amphotericin B active against Candida albicans (>0.25 µg/mL) over 72 h and did not elicit cytotoxicity response of fibroblasts. Blended sponges exhibited decreases in surface roughness, decreased thermal decomposition temperatures, as well as small Fourier transform infrared spectroscopy and crystallinity differences, compared with chitosan‐only sponges. Three of the four blended sponge formulations exhibited 31%–94% increases in in vitro degradation from the chitosan sponges after 10 days, but did not demonstrate the same increase in in vivo degradation. Low inflammatory in vivo tissue response to blended and chitosan‐only sponges was similar over 10 days. These results demonstrated that adding polyethylene glycol to chitosan sponges does improve local antifungal release, cytocompatibility, and in vitro degradation, but does not increase in vivo degradation. © 2015 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 104B: 78–87, 2016.
A novel method for wave focusing investigation in metamaterial half‐space and slab lens structures
Authors: Radi Y. , Nikmehr S. , Hosseinzadeh S. 
Published: January 2015

SummaryApproximate image currents for the Sommerfeld half‐space problem with vertical electric and magnetic current sources above double negative half‐space is found using the discrete image theory and Laplace transform. This method would found its applications in investigation of dipole radiation above metamaterial half‐space and in describing the focusing mechanism of metamaterial lenses. In order to efficiently consider the effects of metamaterial half‐space, discrete image dipoles are defined by proposing an exponential series for reflection coefficient. Unknown constants (the loci of images) in the argument of the exponential function are determined by equating the coefficients of the Taylor series for exact reflection coefficient with those of the proposed approximate series. Thus, the calculation of integral with oscillating integrand reduces to the solution of polynomial equation for the zeros of polynomials. As an application for the proposed approach, the field focusing in double negative is investigated. Thanks to the fast and accurate methods for finding the zeros of polynomials, it is shown that in addition to its good accuracy, this method decreases the computational time for field calculations in comparison with the exact methods. It is seen that for the negative refractive index beside −1, the complex images approach to infinity and have negligible effect on the scattering field of dipole. For the other negative indexes the complex image blurs the real image. Copyright © 2015 John Wiley & Sons, Ltd.
Novel assay procedures for the measurement of α‐amylase in weather‐damaged wheat
Authors: Cornaggia Claudio , Ivory Ruth , Mangan David , McCleary Barry V 
Published: January 2015

AbstractBACKGROUNDThe measurement of α‐amylase (EC 3.2.1.1) in sprout‐damaged grains is a crucial analysis yet a problematic one owing to the typically low α‐amylase levels in ground wheat samples. A number of standardised methods such as the Falling Number method and the Ceralpha method exist which are routinely used for the assay of α‐amylase. These methods, however, are either highly substrate‐dependent or lack the required sensitivity to assess sprout damage.RESULTSNovel colorimetric and fluorometric reagents have been prepared (Amylase HR, Amylase SD, BzCNPG7 reagent and BzMUG7 reagent) for the direct and specific assay of α‐amylase activity in sprout‐damaged wheat. Assays employing these reagents have been developed and optimised to include a decolourisation step using activated charcoal. When used in a convenient assay format, Amylase SD – containing EtNPG7 (II) as the colorimetric substrate and α‐glucosidase as the ancillary enzyme – was found to be an excellent reagent for the assessment of sprout damage in wheat with incubation times as short as 5 min.CONCLUSIONThe assay using Amylase SD is completely specific for α‐amylase. The use of the Amylase SD assay represents a sensitive and valid alternative to the traditionally used Falling Number values for the assessment of sprout damage in wheat samples. © 2015 Society of Chemical Industry
Classification of potato cultivars to establish their processing aptitude
Authors: Yang Yali , Achaerandio Isabel , Pujolà Montserrat 
Published: January 2015

AbstractBACKGROUNDThe commercial potato cultivars are diverse not only in their physical characteristics but also in their nutritional compositions and their content of functional compounds (resistant starch, total phenolic content and antioxidant activity), but there is little information about these differences. The aim of this study was to characterise the nutritional value (focusing on carbohydrates and functional compounds) and instrumental parameters of eight potato cultivars consumed in Spain and to determine whether these parameters are useful for classifying the cultivars.RESULTSSignificant Pearson's correlations were found due to the common and complex interactions between the constituents of potatoes and their properties (P < 0.05). Principal component analysis revealed the correlations among the physicochemical properties, and the first two principal components explained 56.84% of the variance among the cultivars studied.CONCLUSIONThe eight cultivars could be classified into three groups: (1) Red Pontiac, Caesar, Kennebec, Agria and Cherie cultivars, (2) Agata and Monalisa cultivars and (3) Spirit cultivar. The results demonstrated that certain nutritional and functional parameters indicated the potential efficacy of different cultivars to satisfy the nutritional needs of consumers, improving the knowledge on the biochemical basis of potato processing to obtain higher‐quality products. © 2015 Society of Chemical Industry
Native fold and docking pose discrimination by the same residue‐based scoring function
Authors: Sarti Edoardo , Granata Daniele , Seno Flavio , Trovato Antonio , Laio Alessandro 
Published: January 2015

ABSTRACTStructure prediction and quality assessment are crucial steps in modeling native protein conformations. Statistical potentials are widely used in related algorithms, with different parametrizations typically developed for different contexts such as folding protein monomers or docking protein complexes. Here, we describe BACH‐SixthSense, a single residue‐based statistical potential that can be successfully employed in both contexts. BACH‐SixthSense shares the same approach as BACH, a knowledge‐based potential originally developed to score monomeric protein structures. A term that penalizes steric clashes as well as the distinction between polar and apolar sidechain‐sidechain contacts are crucial novel features of BACH‐SixthSense. The performance of BACH‐SixthSense in discriminating correctly the native structure among a competing set of decoys is significantly higher than other state‐of‐the‐art scoring functions, that were specifically trained for a single context, for both monomeric proteins (QMEAN, Rosetta, RF_CB_SRS_OD, benchmarked on CASP targets) and protein dimers (IRAD, Rosetta, PIE*PISA, HADDOCK, FireDock, benchmarked on 14 CAPRI targets). The performance of BACH‐SixthSense in recognizing near‐native docking poses within CAPRI decoy sets is good as well. Proteins 2015; 83:621–630. © 2015 Wiley Periodicals, Inc.
Systematic solution to homo‐oligomeric structures determined by NMR
Authors: Martin Jeffrey W. , Zhou Pei , Donald Bruce R. 
Published: January 2015

ABSTRACTProtein structure determination by NMR has predominantly relied on simulated annealing‐based conformational search for a converged fold using primarily distance constraints, including constraints derived from nuclear Overhauser effects, paramagnetic relaxation enhancement, and cysteine crosslinkings. Although there is no guarantee that the converged fold represents the global minimum of the conformational space, it is generally accepted that good convergence is synonymous to the global minimum. Here, we show such a criterion breaks down in the presence of large numbers of ambiguous constraints from NMR experiments on homo‐oligomeric protein complexes. A systematic evaluation of the conformational solutions that satisfy the NMR constraints of a trimeric membrane protein, DAGK, reveals 9 distinct folds, including the reported NMR and crystal structures. This result highlights the fundamental limitation of global fold determination for homo‐oligomeric proteins using ambiguous distance constraints and provides a systematic solution for exhaustive enumeration of all satisfying solutions. Proteins 2015; 83:651–661. © 2015 Wiley Periodicals, Inc.
Towards single‐trap spectroscopy: Generation‐recombination noise in UTBOX SOI nMOSFETs
Authors: Simoen Eddy , Cretu Bogdan , Fang Wen , Aoulaiche Marc , Routoure Jean‐Marc , Carin Regis , dos Santos Sara , Luo Jun , Zhao Chao , Martino Joao Antonio , Claeys Cor 
Published: January 2015

AbstractAn overview is given on the possibilities of using generation‐recombination (GR) noise as a tool for defect spectroscopy in semiconductor materials and devices. The method is illustrated by n‐channel MOSFETs fabricated on silicon‐on‐insulator (SOI) substrates with an ultra‐thin buried oxide (UTBOX). As will be shown, the use of fully depleted (FD) UTBOX devices offers some unique opportunities and challenges. In the first instance, one can apply the standard GR noise spectroscopy in function of the temperature to derive the relevant deep‐level parameters like the activation energy, the capture cross section and the concentration. In addition, some new type of spectroscopy can be applied to defects in the silicon film by exploiting the front‐ and/or back‐gate bias dependence of the Lorentzian noise parameters. Finally, it is shown that for small geometry transistors the GR noise is generated by one or only a few centres. This becomes obvious in the time domain, where the channel current exhibits random telegraph signal (RTS) fluctuations. The up and down time constants and the relative RTS amplitude can be used to derive the GR centre parameters and, moreover, its spatial location, when combined with numerical device simulations. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Characterization of TiO2 antireflection coatings elaborated by APCVD for monocrystalline silicon solar cells
Authors: Hocine D. , Belkaid M. S. , Pasquinelli M. , Escoubas L. , Torchio P. , Moreau A. 
Published: January 2015

AbstractIn this work, high quality titanium dioxide thin films were grown by an efficient, less expensive and rapid method of Atmospheric Pressure Chemical Vapor Deposition (APCVD) from TiCl4 precursor for application as antireflection coatings on monocrystalline silicon solar cells with the aim to reduce the front surface reflection losses. The microstructural, electrical and optical properties of the produced coatings were successfully characterized by Atomic Force Microscopy (AFM), Four Point Probe (FPP) and Spectroscopic Ellipsometry (SE). The produced coatings were uniform, homogenous and relatively smooth. The density of the deposited TiO2 films is found to be ρ ′ = 3.11 g/cm3. The porosity of these films is estimated to ϕ = 24%. A perfect agreement between the AFM results and the ellipsometric results was confirmed. The refractive index of our TiO2 thin films was found to be n = 2.25 at the wavelength λ = 550 nm, with a thickness of 56.2 nm. Our results show the possibility to fabricate TiO2 layers with the optimal optical qualities required for antireflection coating, using the APCVD technique. An excellent agreement is reached between our experimental results and calculated results for TiO2 single‐layer antireflection coating on monocrystalline silicon solar cells. The electrical resistivity of the deposited TiO2 films at 450°C annealed at 450°C for 1 hr, was found to be ρ = 1.7 × 10‐3 Ω.cm. The sheet resistance of our TiO2 films was equal to R□ = 303 Ω/□. The obtained results demonstrate the real opportunity of the APCVD technique to prepare high quality antireflection coatings for high efficiency silicon solar cells. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Accurate measurement of atomic segregation to grain boundaries or to planar faults by analytical transmission electron microscopy
Authors: Walther Thomas 
Published: January 2015

AbstractA method of analytical transmission electron microscopy is described that has been successfully applied to study dopant segregation to inversion domain boundaries in zinc oxide, to quantify the thicknesses of sub‐nanometre thin epitaxial layers grown by molecular beam epitaxy of indium arsenide (InAs) on gallium arsenide (GaAs) or silicon/germanium on silicon and proved the absence of any gettering of As or Ga dopants at Sigma=3 {111} grain boundaries in silicon, with a precision of <1 atom/nm2 in each case. Here, the case study of InAs/GaAs is reviewed in detail and the procedure for quantification of full hyperspectral data sets is explained. (© 2015 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)