bluuebunny/crossref_metadata_2025_split huggingface dataset:
Modified hydra bioassay to evaluate the toxicity of multiple mycotoxins and predict the detoxification efficacy of a clay‐based sorbent
Authors: Brown K. A. , Mays T. , Romoser A. , Marroquin‐Cardona A. , Mitchell N. J. , Elmore S. E. , Phillips T. D. 
Published: October 2012

ABSTRACTFood shortages and a lack of food supply regulation in developing countries often leads to chronic exposure of vulnerable populations to hazardous mixtures of mycotoxins, including aflatoxin B1 (AFB1) and fumonisin B1 (FB1). A refined calcium montmorillonite clay [i.e. uniform particle size NovaSil (UPSN)] has been reported to tightly bind these toxins, thereby decreasing bioavailability in humans and animals. Hence, our objectives in the present study were to examine the ability of UPSN to bind mixtures of AFB1 and FB1 at gastrointestinally relevant pH in vitro, and to utilize a rapid in vivo bioassay to evaluate AFB1 and FB1 toxicity and UPSN efficacy. Isothermal sorption data indicated tight AFB1 binding to UPSN surfaces at both pH 2.0 and 6.5, but substantially more FB1 bound at pH 2.0 than 6.5. Site‐specific competition occurred between the toxins when exposed to UPSN in combination. Importantly, treatment with UPSN resulted in significant protection to mycotoxin‐exposed hydra maintained at pH 6.9–7.0. Hydra were exposed to FB1, AFB1 and FB1/AFB1 combinations with and without UPSN. A toxic response over 92 h was rated based on morphology and mortality. Hydra assay results indicated a minimum effective concentration (MEC) of 20 µg ml–1 for AFB1, whereas the MEC for FB1 was not reached. The MEC for co‐exposure was 400 µg ml–1 FB1 + 10 µg ml–1 AFB1. This study demonstrates that UPSN sorbs both mycotoxins tightly at physiologically relevant pH levels, resulting in decreased bioavailability, and that a modified hydra bioassay can be used as an initial screen in vivo to predict efficacy of toxin‐binding agents. Copyright © 2012 John Wiley & Sons, Ltd.
MDTRA: A molecular dynamics trajectory analyzer with a graphical user interface
Authors: Popov Alexander V. , Vorobjev Yury N. , Zharkov Dmitry O. 
Published: October 2012

AbstractMost of existing software for analysis of molecular dynamics (MD) simulation results is based on command‐line, script‐guided processes that require the researchers to have an idea about programming language constructions used, often applied to the one and only product. Here, we describe an open‐source cross‐platform program, MD Trajectory Reader and Analyzer (MDTRA), that performs a large number of MD analysis tasks assisted with a graphical user interface. The program has been developed to facilitate the process of search and visualization of results. MDTRA can handle trajectories as sets of protein data bank files and presents tools and guidelines to convert some other trajectory formats into such sets. The parameters analyzed by MDTRA include interatomic distances, angles, dihedral angles, angles between planes, one‐dimensional and two‐dimensional root‐mean‐square deviation, solvent‐accessible area, and so on. As an example of using the program, we describe the application of MDTRA to analyze the MD of formamidopyrimidine‐DNA glycosylase, a DNA repair enzyme from Escherichia coli. © 2012 Wiley Periodicals, Inc.
Accurate ab initio potential energy surface and vibration‐rotation energy levels of hydrogen peroxide
Authors: Małyszek Paweł , Koput Jacek 
Published: October 2012

AbstractThe accurate ground‐state potential energy surface of hydrogen peroxide, H2O2, has been determined from ab initio calculations using the coupled‐cluster approach in conjunction with the correlation‐consistent basis sets up to septuple‐zeta quality. Results obtained with the conventional and explicitly correlated coupled‐cluster methods were compared. The core–electron correlation, scalar relativistic, and higher‐order valence–electron correlation effects were taken into account. The adiabatic effects were also discussed. The vibration–rotation energy levels of the H2O2, D2O2, and HOOD isotopologues were predicted, and the experimental vibrational fundamental wavenumbers were reproduced to 1 cm−1 (“spectroscopic”) accuracy. © 2012 Wiley Periodicals, Inc.
Parallel variable selection of molecular dynamics clusters as a tool for calculation of spectroscopic properties
Authors: Kessler Jiří , Dračínský Martin , Bouř Petr 
Published: October 2012

AbstractClusters of a solute and a few solvent molecules obtained from molecular dynamics (MD) are a powerful tool to study solvation effects by advanced quantum chemical (QC) methods. For spectroscopic properties strongly dependent on the solvation, however, a large number of clusters are needed for a good convergence. In this work, a parallel variable selection (PVS) method is proposed that in some cases efficiently reduces the number of clusters needed for the averaging. The mass, charge, or atomic density MD distributions are used as a secondary variable to preselect the most probable cluster geometries used for averaging of solute spectral properties. When applied to nuclear magnetic resonance chemical shift of a model alcohol, the method allowed one to significantly reduce the total computational time, by a factor of 10. Even larger savings were achieved for the modeling of Raman and Raman optical activity spectra of (S)‐lactamide molecule dissolved in water. The results thus suggest that the PVS method can be generally used for simulations of spectroscopic properties of solvated molecules and makes multiscale MD/QC computations more affordable. © 2012 Wiley Periodicals, Inc.
Decreasing unnecessary utilization in acute bronchiolitis care: Results from the value in inpatient pediatrics network
Authors: Ralston Shawn , Garber Matthew , Narang Steve , Shen Mark , Pate Brian , Pope John , Lossius Michele , Croland Trina , Bennett Jeff , Jewell Jennifer , Krugman Scott , Robbins Elizabeth , Nazif Joanne , Liewehr Sheila , Miller Ansley , Marks Michelle , Pappas Rita , Pardue Jeanann , Quinonez Ricardo , Fine Bryan R. , Ryan Michael 
Published: October 2012

AbstractBACKGROUND:Acute viral bronchiolitis is the most common diagnosis resulting in hospital admission in pediatrics. Utilization of non–evidence‐based therapies and testing remains common despite a large volume of evidence to guide quality improvement efforts.OBJECTIVE:Our objective was to reduce utilization of unnecessary therapies in the inpatient care of bronchiolitis across a diverse network of clinical sites.METHODS:We formed a voluntary quality improvement collaborative of pediatric hospitalists for the purpose of benchmarking the use of bronchodilators, steroids, chest radiography, chest physiotherapy, and viral testing in bronchiolitis using hospital administrative data. We shared resources within the network, including protocols, scores, order sets, and key bibliographies, and established group norms for decreasing utilization.RESULTS:Aggregate data on 11,568 hospitalizations for bronchiolitis from 17 centers was analyzed for this report. The network was organized in 2008. By 2010, we saw a 46% reduction in overall volume of bronchodilators used, a 3.4 dose per patient absolute decrease in utilization (95% confidence interval [CI] 1.4–5.8). Overall exposure to any dose of bronchodilator decreased by 12 percentage points as well (95% CI 5%–25%). There was also a statistically significant decline in chest physiotherapy usage, but not for steroids, chest radiography, or viral testing.CONCLUSIONS:Benchmarking within a voluntary pediatric hospitalist collaborative facilitated decreased utilization of bronchodilators and chest physiotherapy in bronchiolitis. Journal of Hospital Medicine 2013. © 2012 Society of Hospital Medicine
Quantifier elimination for elementary geometry and elementary affine geometry
Authors: Grimson Rafael , Kuijpers Bart , Othman Walied 
Published: October 2012

AbstractWe introduce new first‐order languages for the elementary n‐dimensional geometry and elementary n‐dimensional affine geometry (n ≥ 2), based on extending \documentclass{article}\usepackage{amssymb}\begin{document}\pagestyle{empty}$\mathsf {FO}(\beta ,\equiv )$\end{document} and \documentclass{article}\usepackage{amssymb}\begin{document}\pagestyle{empty}$\mathsf {FO}(\beta )$\end{document}, respectively, with new function symbols. Here, β stands for the betweenness relation and ≡ for the congruence relation. We show that the associated theories admit effective quantifier elimination.
High‐performance a‐SiGe:H thin film prepared by plasma‐enhanced chemical vapor deposition with high plasma power for solar‐cell application
Authors: Yan Baojun , Zhao Lei , Zhao Bending , Chen Jingwei , Wang Guanghong , Diao Hongwei , Wang Wenjing 
Published: October 2012

AbstractHydrogenated amorphous silicon germanium (a‐SiGe:H) thin films were prepared by a 13.56‐MHz plasma‐enhanced chemical vapor deposition (PECVD) method. The optical, optoelectronic, and microstructure properties of the a‐SiGe:H thin films prepared with different plasma powers were investigated systematically by transmission, photo/dark conductivity, Raman, and Fourier transform infrared (FTIR) spectroscopy measurements. It was found that when the deposition pressure was high and the hydrogen (H2) dilution ratio ([H2]/([SiH4] + [GeH4])) was low, an appropriate high plasma power could enlarge the optical bandgap (Eg) by reducing the Ge content in the thin film, enhance the film photosensitivity by improving the film microstructure, and increase the film growth rate. As a demonstration, excellent a‐SiGe:H thin film with Eg of 1.5 eV, the photosensitivity of above 104 and a growth rate of 6.6 Å s−1 was successfully fabricated for the solar‐cell application with a plasma power density of 400 mW cm−2, a deposition pressure of 3 Torr, and a H2 dilution ratio equal to 3 at 220 °C. The underlying mechanism was further analyzed.
Interaction between Al–Si melt and dielectric layers during formation of local Al‐alloyed contacts for rear‐passivated Si solar cells
Authors: Uruena Angel , Horzel Jörg , John Joachim , Cornagliotti Emanuele , Eyben Pierre , Pfeiffer Martin , Vandervorst Wilfried , Poortmans Jef , Mertens Robert 
Published: October 2012

AbstractThe alloy formation between physical vapor deposited Al and Si at the rear side of the industrially applicable passivated emitter and rear solar cell has been investigated. New insights of sequential phases and phenomena like escape of gaseous bubbles from the melt and reduced surface wetting as a function of the applied temperature profile are documented by in situ light‐microscopic observation. A cross‐sectional analysis of the local contact formation is performed using scanning spreading resistance microscopy. During the melting phase, the interaction of Al and Si at locally opened areas in a dielectric layer stack, as well as the interaction between Al–Si melt and the dielectric layers is recorded with a video camera and analyzed. It was found out that the SiOx layer reacts with the Al–Si melt and that SiNy layer plays a fundamental role for the correct isolation of the solar cells.magnified imageTypical shape of a locally alloyed Al–Si/Al‐BSF (back surface field) point contact in an i‐PERL Si solar cell with laser‐ablated openings in a dielectric stack that separates the Al cover layer from the Si bulk of the wafer.
Line beam processing for laser lift‐off of GaN from sapphire
Authors: Delmdahl Ralph , Pätzel Rainer , Brune Jan , Senczuk Rolf , Goßler Christian , Moser Rüdiger , Kunzer Michael , Schwarz Ulrich T. 
Published: October 2012

AbstractGallium nitride (GaN) layers grown on sapphire substrate wafers have been successfully separated using a novel line beam laser lift‐off (LLO) approach. The absorption of the 248 nm excimer laser radiation by the GaN through the sapphire wafer results in the formation of metallic gallium and nitrogen gas. The sapphire wafer was easily removable by heating above the gallium melting point. The metallic gallium phase has been inspected via diverse microscopic surface analysis techniques after line beam LLO processing. The measurements indicate that the sapphire separation process using line beam laser scanning has only a marginal impact on the structural quality of the GaN layer. Line beam LLO processing has inherent upscaling advantages over conventional square field LLO. Processing results are evaluated in view of aptness for mass production of high brightness light emitting diodes (HB‐LEDs).magnified imageDifferential interference contrast image of GaN film after 248‐nm LLO with line beam (A) and square beam (B).
Optical properties of self‐assembled monolayer of CdSe quantum dots
Authors: Yokota Hiroki , Shimura Kunio , Nakayama Masaaki , Kim DaeGwi 
Published: October 2012

AbstractThe temperature dependence of absorption, photoluminescence (PL), and PL dynamics of self‐assembled monolayers of CdSe quantum dots was investigated. The PL decay profiles become slower with an increase in temperature, contrary to an ordinary behaviour. We have revealed that such anomalous temperature dependence of the PL‐decay profile below 200 K is explained by a four‐state model consisting of a ground state, a bound‐exciton state, and two free‐exciton states of a lower‐lying dark‐exciton state and a higher‐lying bright‐exciton state (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Plasmonic circular dichroism using Au fine particles and riboflavin
Authors: Kosaka Yuuka , Egami Kazutaka , Tomita Satoshi , Yanagi Hisao 
Published: October 2012

AbstractWe report circular dichroism (CD) induced in the visible region using a composite film containing Au fine parti‐cles and riboflavin. It is revealed that binding of chiral molecules to the surface of Au fine particles is not necessary for the plasmon‐induced CD. Moreover, we find that composite films containing dye and glucose instead of Au fine particles and riboflavin induces a CD signal at the wavelength, where the dye shows an absorption peak. The polarity of the CD signal is reversed by using the enantiomer of glucose. Mechanism of the absorption‐induced CD in the visible region is discussed (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Photoluminescence in mineral‐derived titanosilicates with various Ti‐polyhedral types for rare‐earth free phosphor
Authors: Takahashi Yoshihiro , Iwasaki Kenichiro , Fujiwara Takumi 
Published: October 2012

AbstractUsually, phosphor is composed by host crystal and doped rare‐earth ion which is an efficient luminescent centre. However, rare‐earth elements have considerably small Clarke number and are produced from specific area. Since titanate and silicate minerals are relatively deposited in the earth’s crust, we focused on titanosilicate mineral with excellent phololuminescent activity, e.g., benitoite and fresnoite. In this article, our recent results about synthesis of mineral‐related Ti‐including silicates and their PL property are introduced as a brief review. The origin and mechanism of the phololuminescent properties are also described (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Validation of the dynamic wake meander model for loads and power production in the Egmond aan Zee wind farm
Authors: Larsen Torben J. , Madsen Helge Aa. , Larsen Gunner C. , Hansen Kurt S. 
Published: October 2012

ABSTRACTThis paper investigates wake effects on load and power production by using the dynamic wake meander (DWM) model implemented in the aeroelastic code HAWC2. The instationary wind farm flow characteristics are modeled by treating the wind turbine wakes as passive tracers transported downstream using a meandering process driven by the low frequent cross‐wind turbulence components. The model complex is validated by comparing simulated and measured loads for the Dutch Egmond aan Zee wind farm consisting of 36 Vestas V90 turbine located outside the coast of the Netherlands. Loads and production are compared for two distinct wind directions—a free wind situation from the dominating southwest and a full wake situation from northwest, where the observed turbine is operating in wake from five turbines in a row with 7D spacing. The measurements have a very high quality, allowing for detailed comparison of both fatigue and min–mean–max loads for blade root flap, tower yaw and tower bottom bending moments, respectively. Since the observed turbine is located deep inside a row of turbines, a new method on how to handle multiple wakes interaction is proposed. The agreement between measurements and simulations is excellent regarding power production in both free and wake sector, and a very good agreement is seen for the load comparisons too. This enables the conclusion that wake meandering, caused by large scale ambient turbulence, is indeed an important contribution to wake loading in wind farms. Copyright © 2012 John Wiley & Sons, Ltd.
From Zero‐dimensional to One‐dimensional: Use of Metal‐­Ligand Affinity in Supramolecular Assembly
Authors: Zhu Hai‐Bin , Shan Ru‐Yu , Yang Wen‐Na , Gou Shao‐Hua 
Published: October 2012

AbstractThe self‐assembly of 4‐MTPP [4‐MTPP = 2‐(methylthio)‐4‐(pyridin‐4‐yl)pyrimidine] with Cu(NO3)2 and AgNO3 was structurally investigated. For Cu(NO3)2, a discrete mononuclear CuII coordination compound, [Cu(4‐MTPP)2(NO3)2] (1), resulted that is exclusively based on Cu–N coordination. For AgNO3, a unique one‐dimensional double‐chain structure (2) was obtained with the Ag–N distances varying from 2.181(9) to 2.223(9) Å, and the average Ag–S distance being 2.98 Å. Compared to zero‐dimensional 1, the extension to one‐dimensional 2 is considered to result from the specific affinity between Ag+ and the ligand 4‐MTPP that is attributed to the strong coordinating tendency of silver for aromatic nitrogen and thioether sulfur atoms.
Sulfur‐linked Phenolates as Ligands for the Syntheses of Low‐Nuclearity Iron(III) Complexes
Authors: Metzinger Ramona , Limberg Christian 
Published: October 2012

AbstractExploiting thiacalix4arene and sulfur‐bridged bisphenolates as ligands for bioinorganic studies involving iron(III) requires the prior development of synthetic routes (varying substituents and reaction conditions) to construct complexes with low nuclearities and accessible coordination sites, which was in the focus of this investigation. Treating p‐tert‐butylthiacalix4arene (H4TC) and 1, 4‐dimethyl‐p‐tert‐butylthiacalix4arene (Me2H2TC) with Fe[N(SiMe3)2]3 yielded in the formation of the iron(III) complexes [(Me3SiTC)2Fe2] (1) and [(Me2TC)3Fe2] (3), respectively. While 1 is a sandwich compound, in 3 one [Me2TC]2– unit is bridging two [Me2TCFe]+ moieties. Employing thiobisphenolates as ligands it turned out, that in dependence on the residues R and the preparation method it is possible to selectively access sandwich, anionic or neutral complexes, which were shown to contain central high‐spin iron(III) atoms. The syntheses, structures, and electronic properties of three iron(III) bisphenolate complexes, [ClL2Fe]NEt3H (4), [MeLFeCl2]NEt3H (5), and [tBuLFeCl(thf)] (7) are discussed.
Effect of Mid-infrared Free-Electron Laser Irradiation on Refolding of Amyloid-Like Fibrils of Lysozyme into Native Form
Authors: Kawasaki Takayasu , Fujioka Jun , Imai Takayuki , Tsukiyama Koichi 
Published: October 2012

Abstract
Aggregation of lysozyme in an acidic solution generates inactive amyloid-like fibrils, with a broad infrared peak appearing at 1,610–1,630 cm−1, characteristic of a β-sheet rich structure. We report here that spontaneous refolding of these fibrils in water could be promoted by mid-infrared free-electron laser (mid-IR FEL) irradiation targeting the amide bands. The Fourier transform infrared spectrum of the fibrils reflected a β-sheet content that was as low as that of the native structure, following FEL irradiation at 1,620 cm−1 (amide I band); both transmission-electron microscopy imaging and Congo Red assay results also demonstrated a reduced fibril structure, and the enzymatic activity of lysozyme fibrils recovered to 70–90 % of the native form. Both irradiations at 1,535 cm−1(amide II band) and 1,240 cm−1 (amide III band) were also more effective for the refolding of the fibrils than mere heating in the absence of FEL. On the contrary, either irradiation at 1,100 or 2,000 cm−1 afforded only about 60 % recovery of lysozyme activity. These results indicate that the specific FEL irradiation tuned to amide bands is efficient in refolding of lysozyme fibrils into native form.
Dietary intake of fish and PUFA, and clinical depressive and anxiety disorders in women
Authors: Jacka Felice N. , Pasco Julie A. , Williams Lana J. , Meyer Barbara J. , Digger Rebecca , Berk Michael 
Published: October 2012

Fish and PUFA consumption are thought to play a role in mental health; however, many studies do not take into account multiple sources of PUFA. The present study analysed data from a sample of 935 randomly selected, population-based women aged 20–93 years. A validated and comprehensive dietary questionnaire ascertained the consumption of n-3 and n-6 PUFA. Another assessed fish and energy intake and provided data for a dietary quality score. The General Health Questionnaire-12 (GHQ-12) measured psychological symptoms and a clinical interview (Structured Clinical Interview for DSM-IV-TR Research Version, Non-patient edition) assessed depressive and anxiety disorders. Median dietary intakes of long-chain n-3 fatty acids (310 mg/d) were below suggested dietary target levels. The only PUFA related to categorical depressive and anxiety disorders was DHA. There was a non-linear relationship between DHA intake and depression; those in the second tertile of DHA intake were nearly 70 % less likely to report a current depressive disorder compared to those in the first tertile. The relationship of DHA to anxiety disorders was linear; for those in the highest tertile of DHA intake, the odds for anxiety disorders were reduced by nearly 50 % after adjustments, including adjustment for diet quality scores, compared to the lowest tertile. Those who ate fish less than once per week had higher GHQ-12 scores, and this relationship was particularly obvious in smokers. These are the first observational data to indicate a role for DHA in anxiety disorders, but suggest that the relationship between DHA and depressive disorders may be non-linear.
The Politics of Private Foreign Aid: Humanitarian Principles, Economic Development Objectives, and Organizational Interests in NGO Private Aid Allocation
Authors: Büthe Tim , Major Solomon , Souza André de Mello e 
Published: October 2012

AbstractA large and increasing share of international humanitarian and development aid is raised from nongovernmental sources, allocated by transnational NGOs. We know little about this private foreign aid, not even how it is distributed across recipient countries, much less what explains the allocation. This article presents an original data set, based on detailed financial records from most of the major U.S.-based humanitarian and development NGOs, which allows us for the first time to map and analyze the allocation of U.S. private aid. We find no support for the common claim that aid NGOs systematically prioritize their organizational self-interest when they allocate private aid, and we find only limited support for the hypothesis that expected aid effectiveness drives aid allocation. By contrast, we find strong support for the argument that the deeply rooted humanitarian discourse within and among aid NGOs drives their aid allocation, consistent with a view of aid NGOs as principled actors and constructivist theories of international relations. Recipients' humanitarian need is substantively and statistically the most significant determinant of U.S. private aid allocation (beyond a regional effect in favor of Latin American countries). Materialist concerns do not crowd out ethical norms among these NGOs.