bluuebunny/crossref_metadata_2025_split huggingface dataset:
Peroxide levels along the fragrance value chain comply with IFRA standards
Authors: Api A. M. , Boyd J. , Renskers K. 
Published: July 2015

AbstractAutoxidation of certain perfume ingredients can result in the formation of sensitizing chemicals although the parent compounds are non‐sensitizing. Peroxide values were determined for 875 freshly manufactured fragrance compounds, 34 hydroalcoholic fragrance products retrieved from retail establishments, 80 hydroalcoholic fragrance products retrieved from end‐use consumers and in natural oils containing linalool stored either under Good Manufacturing Practice (GMP) or non‐GMP conditions. Only 2/875 freshly manufactured fragrance compounds had peroxide values in excess of 10 mmol/l. There was no apparent correlation between the peroxide values and the concentrations of either linalool or limonene or the sum of their concentrations. None of the hydroalcoholic fragrance products retrieved from either retail establishments or consumers had peroxide values exceeding 10 mmol/l. Under typical storage and use conditions, there was very little peroxide formation. Utilization of GMPs that comply with IFRA standards results in products that comply with IFRA standards for preventing induction of sensitization owing to autoxidation of fragrance ingredients. Copyright © 2015 John Wiley & Sons, Ltd.
A refined r‐factor algorithm for TVD schemes on arbitrary unstructured meshes
Authors: Zhang Di , Jiang Chunbo , Cheng Liang , Liang Dongfang 
Published: July 2015

SummaryA refined r‐factor algorithm for implementing total variation diminishing (TVD) schemes on arbitrary unstructured meshes, referred to henceforth as a face‐perpendicular far‐upwind interpolation scheme for arbitrary meshes (FFISAM), is proposed based on an extensive review of the existing r‐factor algorithms available in the literature. The design principles, as well as the respective advantages and disadvantages, of the existing algorithms are first systematically analyzed before presenting the FFISAM. The FFISAM is designed to combine the merits of various existing r‐factor algorithms. The performance of the FFISAM, implemented in 10 classical TVD schemes, is evaluated against four two‐dimensional pure‐advection benchmark test cases where analytical solutions are available. The numerical results clearly show that the FFISAM leads to a better overall performance than the existing algorithms in terms of accuracy and convergence on arbitrary unstructured meshes for the 10 classical TVD schemes. Copyright © 2015 John Wiley & Sons, Ltd.
An innovative open boundary treatment for incompressible SPH
Authors: Khorasanizade Sh. , Sousa J. M. M. 
Published: July 2015

SummaryAn innovative inflow/outflow boundary treatment has been proposed to be used in smoothed particle hydrodynamics (SPH). Among other strategies, it involves the use of extended regions at open boundary sections and a procedure to enforce the mass continuity constraint, as well as to minimize outflow reflections. This methodology has been coupled with a modified ‘particle shifting’ algorithm, so that the robustness of the method could be ensured at high Reynolds number regimes. Confined flow around a square cylinder with an open outflow has been selected as the flow problem to analyze the performance of the new method. Detailed comparisons with data available in the literature for a variety of mesh‐based methods have been made for two different values of the blockage ratio β, namely for β = 1/4 and 1/8, and a range of supercritical Reynolds numbers. The results obtained with the present implementation of truly incompressible SPH have demonstrated numerical accuracy comparable with that of other methods, as well as the success of the open boundary treatment. A direct comparison with previously published SPH results for a distinct blockage ratio, namely for β = 1/5, has also revealed that a major improvement has been achieved by the use of the method described in this paper. Copyright © 2015 John Wiley & Sons, Ltd.
A Fast Multiple‐Kernel Method With Applications to Detect Gene‐Environment Interaction
Authors: Marceau Rachel , Lu Wenbin , Holloway Shannon , Sale Michèle M. , Worrall Bradford B. , Williams Stephen R. , Hsu Fang‐Chi , Tzeng Jung‐Ying 
Published: July 2015

ABSTRACTKernel machine (KM) models are a powerful tool for exploring associations between sets of genetic variants and complex traits. Although most KM methods use a single kernel function to assess the marginal effect of a variable set, KM analyses involving multiple kernels have become increasingly popular. Multikernel analysis allows researchers to study more complex problems, such as assessing gene‐gene or gene‐environment interactions, incorporating variance‐component based methods for population substructure into rare‐variant association testing, and assessing the conditional effects of a variable set adjusting for other variable sets. The KM framework is robust, powerful, and provides efficient dimension reduction for multifactor analyses, but requires the estimation of high dimensional nuisance parameters. Traditional estimation techniques, including regularization and the “expectation‐maximization (EM)” algorithm, have a large computational cost and are not scalable to large sample sizes needed for rare variant analysis. Therefore, under the context of gene‐environment interaction, we propose a computationally efficient and statistically rigorous “fastKM” algorithm for multikernel analysis that is based on a low‐rank approximation to the nuisance effect kernel matrices. Our algorithm is applicable to various trait types (e.g., continuous, binary, and survival traits) and can be implemented using any existing single‐kernel analysis software. Through extensive simulation studies, we show that our algorithm has similar performance to an EM‐based KM approach for quantitative traits while running much faster. We also apply our method to the Vitamin Intervention for Stroke Prevention (VISP) clinical trial, examining gene‐by‐vitamin effects on recurrent stroke risk and gene‐by‐age effects on change in homocysteine level.
A Bayesian analysis of Generalized Pareto Distribution of runoff minima
Authors: Liu Youcun , Lu Miaojie , Huo Xueli , Hao Yonghong , Gao Hongkai , Liu Yan , Fan Yonghui , Cui Yuhuan , Metivier Francois 
Published: July 2015

AbstractGlobal climate change models have predicted the intensification of extreme events, and these predictions are already occurring. For disaster management and adaptation of extreme events, it is essential to improve the accuracy of extreme value statistical models. In this study, Bayes' Theorem is introduced to estimate parameters in Generalized Pareto Distribution (GPD), and then the GPD is applied to simulate the distribution of minimum monthly runoff during dry periods in mountain areas of the Ürümqi River, Northwest China. Bayes' Theorem treats parameters as random variables and provides a robust way to convert the prior distribution of parameters into a posterior distribution. Statistical inferences based on posterior distribution can provide a more comprehensive representation of the parameters. An improved Markov Chain Monte Carlo (MCMC) method, which can solve high‐dimensional integral computation in the Bayes equation, is used to generate parameter simulations from the posterior distribution. Model diagnosis plots are made to guarantee the fitted GPD is appropriate. Then based on the GPD with Bayesian parameter estimates, monthly runoff minima corresponding to different return periods can be calculated. The results show that the improved MCMC method is able to make Markov chains converge faster. The monthly runoff minima corresponding to 10a, 25a, 50a and 100a return periods are 0.60 m3/s, 0.44 m3/s, 0.32 m3/s and 0.20 m3/s respectively. The lower boundary of 95% confidence interval of 100a return level is below zero, which implies that the Ürümqi River is likely to cease to flow when 100a return level appears in dry periods. Copyright © 2015 John Wiley & Sons, Ltd.
Population pharmacokinetic modeling and simulation for assessing renal impairment effect on the pharmacokinetics of mirogabalin
Authors: Yin Ophelia Q. P. , Merante Domenico , Truitt Kenneth , Miller Raymond 
Published: July 2015

AbstractA population pharmacokinetic model was developed to describe plasma concentrations of mirogabalin and lactam metabolite, obtained following a single oral dose of 5 mg mirogabalin to subjects with varying degrees of renal function.A 2‐compartment model was used for both mirogabalin and lactam metabolite. Body weight was a significant covariate on volume of distribution of mirogabalin and lactam metabolite, whereas creatinine clearance significantly affected both renal and nonrenal clearance of mirogabalin. The total clearance of mirogabalin was decreased by 25%, 54%, and 76% in subjects with mild, moderate, and severe renal impairment, respectively, relative to normal controls. Simulation results showed that in comparison with the normal renal function group receiving mirogabalin 15 mg once or twice daily, dose reduction by 50% or 75% in subjects with moderate or severe renal impairment would produce similar AUCss values, but 37%–43% or 28%–32% lower Cmax,ss of mirogabalin. Predicted mirogabalin AUCss was 26% higher, whereas Cmax,ss was similar in subjects with mild renal impairment compared with those having normal renal function taking the same dose. Results support a dose reduction by 50% or 75% in subjects with moderate or severe renal impairment. No dose adjustment seemed necessary for subjects with mild renal impairment.
When the dark ones become darker: How promotion focus moderates the effects of the dark triad on supervisor performance ratings
Authors: Smith Mickey B. , Craig Wallace J. , Jordan Patti 
Published: July 2015

SummaryThe current study adds to a growing body of research on dark personality traits by investigating the moderating role of promotion focus on the relationships among dark triad traits and facets of job performance. Specifically, we investigated the effects of the dark triad (i.e., Machiavellianism, narcissism, and psychopathy) on supervisor ratings of performance, and the moderating effect promotion focus has on those effects. Using field data, we surveyed 549 employees from a manufacturing company in the USA and obtained supervisor ratings of task performance and helping behavior for each employee. We found support for multiple hypotheses, which suggests that managers rated narcissistic and psychopathic employees as having poorer task performance and psychopathic employees as engaging in fewer helping behaviors than employees low in those traits. Furthermore, promotion focus strengthened these negative relationships. We did not find these effects for Machiavellianism. Implications of these findings for future dark personality research as well as the practical implications for managers and organizations are discussed. Copyright © 2015 John Wiley & Sons, Ltd.
Significant differences in late Quaternary bedrock erosion and transport: East versus West Greenland ∼70°N – evidence from the mineralogy of offshore glacial marine sediments
Authors: ANDREWS JOHN T. , BJORK ANDERS A. , EBERL DENNIS D. , JENNINGS ANNE E. , VERPLANCK EMILY P. 
Published: July 2015

ABSTRACTWe use quantitative X‐ray diffraction to determine the mineralogy of late Quaternary marine sediments from the West and East Greenland shelves offshore from early Tertiary basalt outcrops. Despite the similar basalt outcrop area (60 000–70 000 km2), there are significant differences between East and West Greenland sediments in the fraction of minerals (e.g. pyroxene) sourced from the basalt outcrops. We demonstrate the differences in the mineralogy between East and West Greenland marine sediments on three scales: (1) modern day, (2) late Quaternary inputs and (3) detailed down‐core variations in 10 cores from the two margins. On the East Greenland Shelf (EGS), late Quaternary samples have an average quartz weight per cent of 6.2 ± 2.3 versus 12.8 ± 3.9 from the West Greenland Shelf (WGS), and 12.02 ± 4.8 versus 1.9 ± 2.3 wt% for pyroxene. K‐means clustering indicated only 9% of the samples did not fit a simple EGS vs. WGS dichotomy. Sediments from the EGS and WGS are also isotopically distinct, with the EGS having higher ϵNd(−18 to 4) than those from the WGS (ϵNd = −25 to −35). We attribute the striking dichotomy in sediment composition to fundamentally different long‐term Quaternary styles of glaciation on the two basalt outcrops.
Chemical profiling and antioxidant activity of Bolivian propolis
Authors: Nina Nélida , Quispe Cristina , Jiménez‐Aspee Felipe , Theoduloz Cristina , Giménez Alberto , Schmeda‐Hirschmann Guillermo 
Published: July 2015

AbstractBACKGROUNDPropolis is a relevant research subject worldwide. However, there is no information so far on Bolivian propolis. Ten propolis samples were collected from regions with high biodiversity in the main honey production places in Bolivia and were analyzed for their total phenolics (TP), flavonoids (TF) and antioxidant activity. The chemical profiles of the samples were assessed by TLC, HPLC‐DAD, HPLC‐DAD‐MS/MSn and NMR analysis.RESULTSTP, TF, TLC and NMR analysis showed significant chemical differences between the samples. Isolation of the main constituents by chromatography and identification by HPLC‐DAD‐MS/MSn achieved more than 35 constituents. According to their profiles, the Bolivian propolis can be classified into phenolic‐rich and triterpene‐rich samples. Propolis from the valleys (Cochabamba, Chuquisaca and Tarija) contained mainly prenylated phenylpropanoids, while samples from La Paz and Santa Cruz contained cycloartane and pentacyclic triterpenes. Phenolic‐rich samples presented moderate to strong antioxidant activity while the triterpene‐rich propolis were weakly active.CONCLUSIONHigh chemical diversity and differential antioxidant effects were found in Bolivian propolis. Our results provide additional evidence on the chemical composition and bioactivity of South American propolis. © 2015 Society of Chemical Industry
Electrical Stimulation of Human Mesenchymal Stem Cells on Conductive Nanofibers Enhances their Differentiation toward Osteogenic Outcomes
Authors: Hardy John G. , Villancio‐Wolter Maria K. , Sukhavasi Rushi C. , Mouser David J. , Aguilar David , Geissler Sydney A. , Kaplan David L. , Schmidt Christine E. 
Published: July 2015

Tissue scaffolds allowing the behavior of the cells that reside within them to be controlled are of particular interest for tissue engineering. Herein, the preparation of conductive fiber–based bone tissue scaffolds (nonwoven mats of electrospun polycaprolactone with an interpenetrating network of polypyrrole and polystyrenesulfonate) is described that enable the electrical stimulation of human mesenchymal stem cells to enhance their differentiation toward osteogenic outcomes.image
Construction and Self‐Assembly of Single‐Chain Polymer Nanoparticles via Coordination Association and Electrostatic Repulsion in Water
Authors: Zhu Zhengguang , Xu Na , Yu Qiuping , Guo Lei , Cao Hui , Lu Xinhua , Cai Yuanli 
Published: July 2015

Simultaneous coordination‐association and electrostatic‐repulsion interactions play critical roles in the construction and stabilization of enzymatic function metal centers in water media. These interactions are promising for construction and self‐assembly of artificial aqueous polymer single‐chain nanoparticles (SCNPs). Herein, the construction and self‐assembly of dative‐bonded aqueous SCNPs are reported via simultaneous coordination‐association and electrostatic‐repulsion interactions within single chains of histamine‐based hydrophilic block copolymer. The electrostatic‐repulsion interactions are tunable through adjusting the imidazolium/imidazole ratio in response to pH, and in situ Cu(II)‐coordination leads to the intramolecular association and single‐chain collapse in acidic water. SCNPs are stabilized by the electrostatic repulsion of dative‐bonded block and steric shielding of nonionic water‐soluble block, and have a huge specific surface area of function metal centers accessible to substrates in acidic water. Moreover, SCNPs can assemble into micelles, networks, and large particles programmably in response to the solution pH. These unique media‐sensitive phase‐transformation behaviors provide a general, facile, and versatile platform for the fabrication of enzyme‐inspired smart aqueous catalysts.
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Surface Grafting via Photo‐Induced Copper‐Mediated Radical Polymerization at Extremely Low Catalyst Concentrations
Authors: Laun Joachim , Vorobii Mariia , de los Santos Pereira Andres , Pop‐Georgievski Ognen , Trouillet Vanessa , Welle Alexander , Barner‐Kowollik Christopher , Rodriguez‐Emmenegger Cesar , Junkers Tanja 
Published: July 2015

Surface‐initiated photo‐induced copper‐mediated radical polymerization is employed to graft a wide range of polyacrylate brushes from silicon substrates at extremely low catalyst concentrations. This is the first time that the controlled nature of the reported process is demonstrated via block copolymer formation and re‐initiation experiments. In addition to unmatched copper catalyst concentrations in the range of few ppb, film thicknesses up to almost 1 μm are achieved within only 1 h.
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Survey Instruments for Knowledge, Skills, Attitudes and Behaviour Related to Evidence‐based Practice in Occupational Therapy: A Systematic Review
Authors: Buchanan Helen , Siegfried Nandi , Jelsma Jennifer 
Published: July 2015

AbstractThe purpose of this study was to evaluate, through a systematic review, assessment instruments for evidence‐based practice (EBP). The specific objectives were to (1) identify survey instruments testing EBP knowledge, skills, attitudes and behaviour; (2) determine the attributes measured by each instrument; (3) evaluate the psychometric properties of the instruments; and (4) evaluate the methodological quality of the instruments. Using the Cochrane approach, searches were conducted in Pubmed, EBSCOHost and Scopus from inception to February 2014. Papers were screened by two independent assessors, and data were extracted by one researcher. Forty papers reporting 34 instruments met the inclusion criteria and were included in the qualitative synthesis. Most instruments measured EBP behaviour (n = 33) and attitudes (n = 21).This review provides a single source of information to enable researchers to select the most robust descriptive instruments to measure EBP learner attributes. Instruments used only with occupational therapists may have resulted in some instruments being missed. For further research, it is recommended that attention is given to developing objective instruments with a focus on knowledge and skills. Copyright © 2015 John Wiley & Sons, Ltd.
Changing trends in carrier screening for genetic disease in the United States
Authors: Nazareth Shivani B. , Lazarin Gabriel A. , Goldberg James D. 
Published: July 2015

AbstractGenetic disease is the leading cause of infant death in the United States, accounting for approximately 20% of annual infant mortality. Advances in genomic medicine and technological platforms have made possible low cost, pan‐ethnic expanded genetic screening that enables obstetric care providers to offer screening for over 100 recessive genetic diseases. However, the rapid integration of genomic medicine into routine obstetric practice has raised some concerns about the practical implementation of such testing. These changing trends in carrier screening, along with concerns and potential solutions, will be addressed. © 2015 The Authors. Prenatal Diagnosis published by John Wiley & Sons Ltd.
8.2% pure selenide kesterite thin‐film solar cells from large‐area electrodeposited precursors
Authors: Vauche Laura , Risch Lisa , Sánchez Yudania , Dimitrievska Mirjana , Pasquinelli Marcel , Goislard de Monsabert Thomas , Grand Pierre‐Philippe , Jaime‐Ferrer Salvador , Saucedo Edgardo 
Published: July 2015

AbstractCu2ZnSnSe4 solar cell absorbers are synthesized by large‐area electrodeposition of metal stack precursors followed by selenization. A champion solar cell exhibits 8.2% power conversion efficiency, a new record for Cu2ZnSnSe4 solar cells prepared from electrodeposited metallic precursors. Significant improvements of device performance are achieved by the application of two etching procedures and buffer layer optimization. These results validate electrodeposition as a credible alternative to vacuum processes (sputtering, co‐evaporation) for earth‐abundant thin‐film solar cell fabrication at low cost. Copyright © 2015 John Wiley & Sons, Ltd.
Fabrication and Properties of Insensitive CNT/HMX Energetic Nanocomposites as Ignition Ingredients
Authors: Li Hanjian , Ren Hui , Jiao Qingjie , Du Shujing , Yu Lan 
Published: July 2015

AbstractCyclotetramethylene tetranitramine (HMX)‐coated carbon nanotube (CNT) nanocomposites with uniform structures were prepared using the recrystallization method. Characterization (SEM, TEM, XRD, BET, etc.) was performed to determine the micromorphology, crystal structure, and specific surface area. The energetic particles were homogeneously distributed on the surfaces of the CNTs, and the maximum thickness of the coating layer was approximately 120 nm, whereas the average crystal size was less than 50 nm. The test results of the thermal behavior showed that the thermal decomposition temperature decreased as the CNT content increased, and the maximum thermal conductivity was approximately 27.3 times higher than that of pure HMX. The sensitivities of the CNT/HMX nanocomposites to impact, friction, and shock were maximally reduced by 73 %, 29 %, and 74 % compared with those of pure HMX, respectively, which demonstrated a significant safety improvement. In the CNT/HMX nanocomposites, aluminum and ferric oxide were used to fabricate a new type of ignition composition. Based on comparative studies, the results showed that the ignition composition was porous and that its particles were more evenly distributed compared with the conventional counterparts. The thermal conductivity was improved by 21 %. The impact and friction sensitivities were also maximally reduced by 21 % and 27 %, respectively. The combustion heat was also increased by 9 % compared with that of a mixture of the same components.
Microsecond simulations of mdm2 and its complex with p53 yield insight into force field accuracy and conformational dynamics
Authors: Pantelopulos George A. , Mukherjee Sudipto , Voelz Vincent A. 
Published: July 2015

ABSTRACTThe p53‐MDM2 complex is both a major target for cancer drug development and a valuable model system for computational predictions of protein‐ligand binding. To investigate the accuracy of molecular simulations of MDM2 and its complex with p53, we performed a number of long (200 ns to 1 µs) explicit‐solvent simulations using a range of force fields. We systematically compared nine popular force fields (AMBER ff03, ff12sb, ff14sb, ff99sb, ff99sb‐ildn, ff99sb‐ildn‐nmr, ff99sb‐ildn‐phi, CHARMM22*, and CHARMM36) against experimental chemical shift data, and found similarly accurate results, with microsecond simulations achieving better agreement compared to 200‐ns trajectories. Although the experimentally determined apo structure has a closed binding cleft, simulations in all force fields suggest the apo state of MDM2 is highly flexible, and able to sample holo‐like conformations, consistent with a conformational selection model. Initial structuring of the MDM2 lid region, known to competitively bind the binding cleft, is also observed in long simulations. Taken together, these results show molecular simulations can accurately sample conformations relevant for ligand binding. We expect this study to inform future computational work on folding and binding of MDM2 ligands. Proteins 2015; 83:1665–1676. © 2015 Wiley Periodicals, Inc.