bluuebunny/crossref_metadata_2025 huggingface dataset:
Systematic analysis of glycerol: colourimetric screening and gas chromatography–mass spectrometric confirmation
Authors: Sardela Vinícius F. , Scalco Fernanda B. , Cavalcante Karina M. , Simoni Ruth E. , Silva Deyvison R. , Pereira Henrique Marcelo G. , de Oliveira Maria Lúcia L. Costa , Aquino Neto Francisco R.
Published: June 2015

Glycerol is a naturally occurring polyol in the human body, essential for several metabolic processes. It is widely used in the food, pharmaceutical, and medical industries and in clinical practice as a plasma volume expander (PVE). Athletes, however, may use glycerol to mask the presence of forbidden substances or to enhance performance, inclusively through hyperhydration achieved by glycerol ingestion with added fluid. These practices are considered doping, and are prohibited by the World Anti‐Doping Agency (WADA). Therefore, glycerol was introduced in the prohibited list. Doping through glycerol ingestion can readily be identified by detection of elevated glycerol concentrations in urine. In this paper, a protocol for the fast detection of glycerol in urine is proposed. It consists of a previous visual colourimetric screening, followed by a quantitative/qualitative confirmation analysis by mass spectrometry. The screening procedure involves a reaction in which polyhydric alcohols are oxidized by periodate to formic acid and formaldehyde, which is detected by the addition of a fuchsin solution. For the subsequent qualitative/quantitative confirmation analysis, a gas chromatography–mass spectrometry based approach with a non‐deuterated internal standard and a drying step of only 10 min is proposed. The linear correlation was demonstrated within WADA´s threshold range. The calculated RSD were 2.1% for within‐day precision and 2.8% for between‐day precision. The uncertainty estimation was calculated, and a value of 2.7% was obtained. The procedure may also be used for the analysis of other polyols in urine, as for example the PVE mannitol. Copyright © 2015 John Wiley & Sons, Ltd.
Molecular evidence for hybridization in Colias (Lepidoptera: Pieridae): are Colias hybrids really hybrids?
Authors: Dwyer Heather E. , Jasieniuk Marie , Okada Miki , Shapiro Arthur M.
Published: June 2015

Gene flow and hybridization among species dramatically affect our understanding of the species as a biological unit, species relationships, and species adaptations. In North American Colias eurytheme and Colias eriphyle, there has been historical debate over the extent of hybridization occurring and the identity of phenotypically intermediate individuals as genetic hybrids. This study assesses the population structure of these two species to measure the extent of hybridization and the genetic identity of phenotypic intermediates as hybrids. Amplified fragment length polymorphism (AFLP) marker analysis was performed on 378 specimens collected from northern California and Nevada. Population structure was inferred using a Bayesian/Markov chain Monte Carlo method, which probabilistically assigns individuals to genetic clusters. Three genetic clusters provided the best fit for the data. C. eurytheme individuals were primarily assigned to two closely related clusters, and C. eriphyle individuals were mostly assigned to a third, more distantly related cluster. There appeared to be significant hybridization between the two species. Individuals of intermediate phenotype (putative hybrids) were found to be genetically indistinguishable from C. eriphyle, indicating that previous work based on the assumption that these intermediate forms are hybrids may warrant reconsideration.
DLK1 is a novel inflammatory inhibitor which interferes with NOTCH1 signaling in TLR‐activated murine macrophages
Authors: González María J. , Ruiz‐García Almudena , Monsalve Eva M. , Sánchez‐Prieto Ricardo , Laborda Jorge , Díaz‐Guerra María J.M. , Ruiz‐Hidalgo María J.
Published: June 2015

Delta‐like protein 1 (DLK1) is a noncanonical ligand that inhibits NOTCH1 receptor activity and regulates multiple differentiation processes. In macrophages, NOTCH signaling increases TLR‐induced expression of key pro‐inflammatory mediators. We have investigated the role of DLK1 in macrophage activation and inflammation using Dlk1‐deficient mice and Raw 264.7 cells overexpressing Dlk1. In the absence of Dlk1, NOTCH1 expression is increased and the activation of macrophages with TLR3 or TLR4 agonists leads to higher production of IFN‐β and other pro‐inflammatory cytokines, including TNF‐α, IL‐12, and IL‐23. The expression of key proteins involved in IFN‐β signaling, such as IRF3, IRF7, IRF1, or STAT1, as well as cRel, or RelB, which are responsible for the generation of IL‐12 and IL‐23, is enhanced in Dlk1 KO macrophages. Consistently, Dlk1 KO mice are more sensitive to LPS‐induced endotoxic shock. These effects seem to be mediated through the modulation of NOTCH1 signaling. TLR4 activation reduces DLK1 expression, whereas increases NOTCH1 levels. In addition, DLK1 expression diminishes during differentiation of human U937 cells to macrophages. Overall, these results reveal a novel role for DLK1 as a regulator of NOTCH‐mediated, pro‐inflammatory macrophage activation, which could help to ensure a baseline level preventing constant tissue inflammation.
Deployment of an unmanned aerial system to assist in mapping an intermittent stream
Authors: Spence C. , Mengistu S.
Published: June 2015

Recent growth in the capabilities of unmanned aerial vehicles and systems (UASs) as airborne platforms for collecting environmental data has been very rapid. There are now ample examples in the literature of UASs being deployed to map fine‐scale vegetation, glacial, soil and atmospheric conditions. The purported advantages of UASs are their ability to collect spatial data at lower cost, lower risk, higher resolution and higher frequency than ground surveys or satellite platforms. In this specific study, whether or not obtaining high‐resolution UAS imagery was advantageous for identifying an intermittent stream network was determined by comparing it with coarse‐scale satellite imagery collected for the same purpose. It was also determined if the UAS imagery could be an improvement to Global Positioning System acquired ground‐truth points for classifying an intermittent stream network across the same large‐scale satellite image. The UAS‐acquired and satellite‐acquired imageries were derived from a visible spectrum camera capable of 2‐cm resolution and multispectral SPOT‐5 with 10‐m resolution, respectively. The SPOT‐5 imagery with its relatively coarse resolution could not always detect the narrow intermittent stream, which was well resolved in the UAS imagery. When a classified UAS image was applied as a training area for the SPOT‐5 image, the identification of the stream network and accuracy of the satellite imagery classification did not necessarily improve. UASs have the potential to revolutionize hydrological research the same way that geographic information systems did three decades ago. A final goal of the paper is to provide insight into the advantages and disadvantages of deploying a UAS for this kind of research. © 2015 Her Majesty the Queen in Right of Canada. Hydrological Processes. © 2015 John Wiley & Sons, Ltd.
Biomimetic modification of silicone tubes using sodium nitrite–collagen immobilization accelerates endothelialization
Authors: Salehi‐Nik Nasim , Amoabediny Ghassem , Solouk Atefeh , Shokrgozar Mohammad Ali , Zandieh‐Doulabi Behrouz , Klein‐Nulend Jenneke
Published: June 2015

Biomimetic coatings to increase endothelialization of blood‐contacting materials in biomedical devices are promising to improve the biocompatibility of these devices. Although a stable extracellular matrix protein coating on a biomaterial's surface is a prerequisite for endothelial cell attachment, it also stimulates platelet adhesion. Therefore, antithrombotic additives, such as nitric oxide donors, to a stable protein coating might lead to successful endothelialization of a material's surface. We aimed to test whether immobilized bioactive nitrite and acidified nitrite‐generating sodium nitrite–collagen conjugate on silicone tubes enhances endothelialization by increasing the number of endothelial cells as well as growth hormone production and by decreasing platelet adhesion. Stable collagen immobilization on acrylic acid‐grafted silicone tubes decreased the water contact angle from 102° to 56°. Initial 25 µM sodium nitrite in conjugate resulted in maximal growth hormone production (2.5‐fold increase) and endothelial cell number (1.8‐fold increase) after 2 days. A 95% confluent endothelial cell monolayer on sodium nitrite–collagen conjugate coating was obtained after 6 days. Maximum (2.7‐fold) inhibition of platelet adhesion was reached with initial 500 µM sodium nitrite in conjugate. Our data showing that sodium nitrite–collagen conjugate coating with 25–50 µM sodium nitrite on silicone tubes increases the number of endothelial cells attached and inhibits platelet adhesion suggest that this coating is highly promising for use in blood‐contacting parts of biomedical devices. © 2015 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 104B: 1311–1321, 2016.
How a Strong Sense of Community Led to Improvements in Rural Health Care: The Case of Patanatic, Guatemala
Authors: Smith Jeffrey S. , Loder Rachel J. , Xiquin Sonia , Garcia Ana Adela
Published: June 2015

Improving rural health in the Global South has been approached from different perspectives. Since World War II, most aid has been funded through top‐down approaches seeking to eliminate specific problems. There is a growing push, however, to involve local residents in the process, and the literature asserts that programs meshing with local cultural traditions and drawing upon resident knowledge are more successful. Here is a case study of how Patanatic, Guatemala developed its own rural health program. The lessons learned are worth considering and show promise of being applicable to other rural Global South locations. Copyright © 2015 John Wiley & Sons, Ltd.
Cytokines as biomarkers of Crimean‐Congo hemorrhagic fever
Authors: Papa Anna , Tsergouli Katerina , Çağlayık Dilek Yağcı , Bino Silvia , Como Najada , Uyar Yavuz , Korukluoglu Gulay
Published: June 2015

Crimean‐Congo hemorrhagic fever (CCHF) is a potentially severe disease caused by CCHF virus. As in other viral hemorrhagic fevers, it is considered that the course and outcome of the disease depend on the viral load and the balance among the immune response mediators, and that a fatal outcome is the result of a “cytokine storm.” The level of 27 cytokines was measured in serum samples taken from 29 patients during the acute phase of the disease. Two cases were fatal. Among survivors, significant differences between severe and non‐severe cases were observed in the levels of IP‐10, and MCP‐1, while the levels of IL‐1b, IL‐5, IL‐6, IL‐8, IL‐9, IL‐10, IL‐15, IP‐10, MCP‐1, TNF‐α, and RANTES differed significantly between fatal and non‐fatal cases (P < 0.05). RANTES was negatively correlated with the outcome of the disease. A striking similarity with the cytokine patterns seen in Ebola virus disease was observed. A weak Th1 immune response was seen. The viral load was positively correlated with IL‐10, IP‐10, and MCP‐1 levels, and negatively correlated with the ratio IL‐12/IL‐10. Especially IP‐10 and MCP‐1 were significantly associated with the viral load, the severity and outcome of the disease, and they could act as biomarkers and, probably, as potential targets for treatment strategies design. J. Med. Virol. 88:21–27, 2016. © 2015 Wiley Periodicals, Inc.
Overtone and combination features of G and D peaks in resonance Raman spectroscopy of the C78H26 polycyclic aromatic hydrocarbon
Authors: Maghsoumi A. , Brambilla L. , Castiglioni C. , Müllen K. , Tommasini M.
Published: June 2015

We have studied the Raman spectra of C78H26, a polycyclic aromatic hydrocarbon with D2h symmetry point group resembling a longitudinally confined graphene ribbon (or a graphene island) with armchair edge. The experimental spectra recorded with several excitation laser lines have been compared with the results from a theoretical analysis of the resonant Raman response based on density functional theory calculations. Compared to previous investigation the spectra show better signal‐to‐noise ratio, which allows determining previously unresolved weak spectroscopic features. We have extended our analysis to the overtone and combination region (i.e. above 2000 cm−1) demonstrating the presence of signals attributable to 2G, G + D, 2D, Dj + Dk and G + acoustic‐like modes. Moreover, we have measured the temperature dependence of the G peak position, which turns out to show a similar behavior with respect to that of graphene/graphite. Copyright © 2015 John Wiley & Sons, Ltd.
Detection and quantitative analysis of carbendazim herbicide on Ag nanoparticles via surface‐enhanced Raman scattering
Authors: Furini Leonardo Negri , Sanchez‐Cortes Santiago , López‐Tocón Isabel , Otero Juan Carlos , Aroca Ricardo F. , Constantino Carlos José Leopoldo
Published: June 2015

Carbendazim (MBC) is a fungicide widely used in agriculture, and there are serious concerns regarding the health risks that could be caused by this fungicide. Here, we explore its ultrasensitive detection by surface‐enhanced Raman scattering (SERS). First, to obtain maximum SERS signal, the adsorption of the target molecule onto metallic surface is essential. Therefore, we study the adsorption of the MBC onto the nanoparticle surface by SERS under different experimental conditions, such as different synthesis methods of nanoparticle, variable excitation wavelength, and fungicide concentration with the aim to detect MBC at low concentrations. Experiments are carried out with three kinds of colloidal nanoparticles: Ag and Au reduced by citrate and Ag reduced by hydroxylamine. However, mainly Ag colloids are highly efficient in the SERS detection of MBC. In addition, theoretical calculations of MBC Raman spectrum and that of the surface complex are used to help with the understanding the mechanisms responsible for the interaction between MBC and Ag. Ultraviolet–visible absorption spectroscopy showed displacement to the red of the plasmon resonance of Ag colloid in the presence of MBC. Copyright © 2015 John Wiley & Sons, Ltd.
Study of the forced degradation behavior of prasugrel hydrochloride by liquid chromatography with mass spectrometry and liquid chromatography with NMR detection and prediction of the toxicity of the characterized degradation products
Authors: Singh Dilip Kumar , Sahu Archana , Handa Tarun , Narayanam Mallikarjun , Singh Saranjit
Published: June 2015

Prasugrel was subjected to forced degradation studies under conditions of hydrolysis (acid, base, and neutral), photolysis, oxidation, and thermal stress. The drug showed liability in hydrolytic as well as oxidative conditions, resulting in a total of four degradation products. In order to characterize the latter, initially mass fragmentation pathway of the drug was established with the help of mass spectrometry/time‐of‐flight, multiple stage mass spectrometry and hydrogen/deuterium exchange data. The degradation products were then separated on a C18 column using a stability‐indicating volatile buffer method, which was later extended to liquid chromatography‐mass spectrometry studies. The latter highlighted that three degradation products had the same molecular mass, while one was different. To characterize all, their mass fragmentation pathways were established in the same manner as the drug. Subsequently, liquid chromatography‐nuclear magnetic resonance (NMR) spectroscopy data were collected. Proton and correlation liquid chromatography with NMR spectroscopy studies highlighted existence of diastereomeric behavior in one pair of degradation products. Lastly, toxicity prediction by computer‐assisted technology (TOPKAT) and deductive estimation of risk from existing knowledge (DEREK) software were employed to assess in silico toxicity of the characterized degradation products.
An empirical evaluation of landscape energetic models: Mallard and American black duck space use during the non‐breeding period
Authors: Beatty William S. , Webb Elisabeth B. , Kesler Dylan C. , Naylor Luke W. , Raedeke Andrew H. , Humburg Dale D. , Coluccy John M. , Soulliere Gregory J.
Published: June 2015

Bird conservation Joint Ventures are collaborative partnerships between public agencies and private organizations that facilitate habitat management to support waterfowl and other bird populations. A subset of Joint Ventures has developed energetic carrying capacity models (ECCs) to translate regional waterfowl population goals into habitat objectives during the non‐breeding period. Energetic carrying capacity models consider food biomass, metabolism, and available habitat to estimate waterfowl carrying capacity within an area. To evaluate Joint Venture ECCs in the context of waterfowl space use, we monitored 33 female mallards (Anas platyrhynchos) and 55 female American black ducks (A. rubripes) using global positioning system satellite telemetry in the central and eastern United States. To quantify space use, we measured first‐passage time (FPT: time required for an individual to transit across a circle of a given radius) at biologically relevant spatial scales for mallards (3.46 km) and American black ducks (2.30 km) during the non‐breeding period, which included autumn migration, winter, and spring migration. We developed a series of models to predict FPT using Joint Venture ECCs and compared them to a biological null model that quantified habitat composition and a statistical null model, which included intercept and random terms. Energetic carrying capacity models predicted mallard space use more efficiently during autumn and spring migrations, but the statistical null was the top model for winter. For American black ducks, ECCs did not improve predictions of space use; the biological null was top ranked for winter and the statistical null was top ranked for spring migration. Thus, ECCs provided limited insight into predicting waterfowl space use during the non‐breeding season. Refined estimates of spatial and temporal variation in food abundance, habitat conditions, and anthropogenic disturbance will likely improve ECCs and benefit conservation planners in linking non‐breeding waterfowl habitat objectives with distribution and population parameters. Published 2015. This article is a U.S. Government work and is in the public domain in the USA.
Atmospheric corrosion effects of air pollution on materials and cultural property in Kathmandu, Nepal
Authors: Tidblad J. , Hicks K. , Kuylenstierna J. , Pradhan B. B. , Dangol P. , Mylvakanam I. , Feresu S. B. , Lungu C.
Published: June 2015

Carbon steel, zinc and limestone samples were exposed in Kathmandu for one year. Their corrosion was measured at ten locations and related to SO2, NO2, O3, HNO3 and PM concentrations and climatic factors. Corrosion rates vary considerably and are correlated mainly with the SO2 concentration. Estimated policy targets for SO2 are most stringent for limestone, in the range 3 to 6 μg m−3. The Kathmandu carbon steel and limestone samples matched a general pattern from exposures at more than twenty sites in Asia and Africa. At these Asian/African sites corrosion of copper is generally higher than corrosion of zinc. This is in contrast to experiences from European conditions where corrosion of zinc is higher than corrosion of copper.
Corrosion behaviour of Ti–10Nb–10Zr–5Ta alloys in artificial saliva solution with fluoride content
Authors: Braic M. , Vladescu A. , Braic V. , Cotrut C.M. , Stanciu D.
Published: June 2015

Ti‐10Nb‐5Zr‐5Ta alloy was produced in levitation melting furnace with cold crucible in argon protective atmosphere. This alloy was chosen as a possible candidate to replace the Ti6Al4V alloy in dentistry. To prove this, the corrosion behaviour of the Ti‐10Nb‐5Zr‐5Ta alloy in NaF enriched saliva with different pH values was investigated. The addition of fluoride ions in acidic saliva (pH = 2) was found to be unfavorable to the corrosion behaviour of the alloy. NaF addition led to an increase in the corrosion rate, whatever the pH of the solution. The high degradation rate was found for the alloy immersed in fluoride enriched acidic saliva. The morphology of the alloy was more significantly changed by addition of NaF than by modification of the saliva pH. For pH = 7, addition of NaF in saliva did not affect too much the surface roughness of the alloy.
Corrosion protection of brasses and zinc in simulated urban rain
Authors: Žerjav G. , Milošev I.
Published: June 2015

Self‐assembled surface layers of benzotriazole (BTAH), 2‐mercaptobenzimidazole (2‐MBI) and stearic acid (SA), were studied as protective layers for brasses (Cu10Zn and Cu40Zn) and Zn in simulated urban rain (pH=5). Layers were formed by immersion of samples in ethanol solution of organic inhibitors BTAH, 2‐MBI and SA. The results of weight loss immersion tests, polarization measurements and electrochemical impedance measurements showed that SA layers provided the best long term corrosion protection of all tested inhibitors and exhibited the highest contact angles. 2‐MBI provided less protection than SA. BTAH can be ruled out as a corrosion inhibitor under tested conditions, because it performed poorly upon long term immersion. In the cases of Cu40Zn and Zn it even promoted corrosion.
Old measures and new scores in spinal muscular atrophy patients
Authors: Mazzone Elena , Montes Jacqueline , Main Marion , Mayhew Anna , Ramsey Danielle , Glanzman Allan M. , Dunaway Sally , Salazar Rachel , Pasternak Amy , Quigley Janet , Pane Marika , Pera Maria C. , Scoto Mariacristina , Messina Sonia , Sframeli Maria , D'amico Adele , Van Den Hauwe Marleen , Sivo Serena , Goemans Nathalie , Darras Basil T. , Kaufmann Petra , Bertini Enrico , De Vivo Darryl C. , Muntoni Francesco , Finkel Richard , Mercuri Eugenio
Published: June 2015

Introduction: A recent Rasch analysis performed on the Hammersmith Functional Motor Scale—Expanded (HFMSE) in patients with spinal muscular atrophy (SMA) identified issues impacting scale validity, redundant items, and disordered thresholds on some items. Methods: We modified the HMFSE scoring based on the Rasch analysis and on expert consensus to establish whether the traditional scoring overestimated the number of patients with changes within 2 points from baseline. Data were collected retrospectively from multicenter data sets in 255 type 2 and 3 SMA patients. Results: The mean 12‐month changes using the new and the traditional scoring system did not differ significantly (P > 0.05). The numbers of patients who improved or decreased by >2 points were also similar. Conclusions: The presence of outliers using the traditional scoring system was not due to overestimation of changes in activities that were tested bilaterally or to discrepancies in the scoring hierarchy of individual items. Muscle Nerve 52:435–437, 2015
Diffusion imaging of the vertebral bone marrow
Authors: Dietrich Olaf , Geith Tobias , Reiser Maximilian F. , Baur‐Melnyk Andrea
Published: June 2015

Diffusion‐weighted MRI (DWI) of the vertebral bone marrow is a clinically important tool for the characterization of bone‐marrow pathologies and, in particular, for the differentiation of benign (osteoporotic) and malignant vertebral compression fractures.

DWI of the vertebral bone marrow is, however, complicated by some unique MR and tissue properties of vertebral bone marrow. Due to both the spongy microstructure of the trabecular bone and the proximity of the lungs, soft tissue, or large vessels, substantial magnetic susceptibility variations occur, which severely reduce the magnetic field homogeneity as well as the transverse relaxation time T*2, and thus complicate MRI in particular with echoplanar imaging (EPI) techniques. Therefore, alternative diffusion‐weighting pulse sequence types such as single‐shot fast‐spin‐echo sequences or segmented EPI techniques became important alternatives for quantitative DWI of the vertebral bone marrow.

This review first describes pulse sequence types that are particularly important for DWI of the vertebral bone marrow. Then, data from 24 studies that made diffusion measurements of normal vertebral bone marrow are reviewed; summarizing all results, the apparent diffusion coefficient (ADC) of normal vertebral bone marrow is typically found to be between 0.2 and 0.6 × 10−3 mm2/s. Finally, DWI of vertebral compression fractures is discussed. Numerous studies demonstrate significantly greater ADCs in osteoporotic fractures (typically between 1.2 and 2.0 × 10−3 mm2/s) than in malignant fractures or lesions (typically 0.7–1.3 × 10−3 mm2/s). Alternatively, several studies used the (qualitative) image contrast of diffusion‐weighted acquisitions for differentiation of lesion etiology: a very good lesion differentiation can be achieved, particularly with diffusion‐weighted steady‐state free precession sequences, which depict malignant lesions as hyperintense relative to normal‐appearing vertebral bone marrow, in contrast to hypointense or isointense osteoporotic lesions. Copyright © 2015 John Wiley & Sons, Ltd.
DFT study of adenine‐uracil base pair damage by OH radical
Authors: Liao Xiaofei , Diao Ling , Kou Li , Li Zhonggao , Li Minjie , Lu Wencong
Published: June 2015

The hydrogen abstraction and addition reactions of OH radical with A·U base pair have been explored by using density functional theory (DFT) both in gas phase and in aqueous solution. Solvent effects were taken into consideration by using the polarized continuum model. All the reaction pathways are exothermic in energy, and the compounds in aqueous phase are more favorable than those in gas phase. The relative free energies of adducts in the addition reaction are lower than those obtained for products in hydrogen abstraction reaction. Among dehydrogenation reaction, the hydrogen abstractions from AC2·U and AN6·U sites are more favorable than those from AC8·U, A·UC5, and A·UC6 sites. In addition, hydroxylation at AC8·U, A·UC5, and A·UC6 sites are more probable than other investigated positions. The hydroxylation at AH8·U site is most favorable, and hydroxylation at A·UC5 site is more preference than that at A·UC6 site controlled by the kinetics factors. The data in both gas phase and water solution demonstrated that addition of OH radical to A·UC5 and A·UC6 sites are more thermodynamically and kinetically favorable than abstracting the hydrogen atom form A·UC5 and A·UC6 sites. The phenomena are in agreement with the experimental observations. Copyright © 2015 John Wiley & Sons, Ltd.
Synthesis of polyphosphodiesters by ring‐opening polymerization of cyclic phosphates bearing allyl phosphoester protecting groups
Authors: Clément Benoït , Molin Daniel G. , Jérôme Christine , Lecomte Philippe
Published: June 2015

The allyl phosphoester group is shown to be a protecting group for the synthesis of anionic polyphosphodiesters. Our strategy relies on the synthesis of a cyclic phosphate monomer bearing a pendant allyl phosphoester group, its easy purification by fractional distillation, its organocatalyzed ring‐opening polymerization by 1,8‐diazobicyclo[5.4.0]undec‐7‐ene (DBU) and 1‐[3,5‐bis(trifluoromethyl)phenyl]‐3‐cyclohexyl‐thiourea (TU). Finally, the deprotection of the allyl phosphoester group is carried out by reaction with sodium benzenethiolate in the absence of any detectable degradation. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2015, 53, 2642–2648
Chiral topologies for composite morphing structures – Part I: Development of a chiral rib for deformable airfoils
Authors: Airoldi Alessandro , Bettini Paolo , Panichelli Paolo , Oktem Mehmet F. , Sala Giuseppe
Published: June 2015

The paper moves from a technological process developed in previous works to produce chiral honeycombs made of thin composite laminates. Such approach is applied in this work to manufacture the morphing ribs for a variable camber wing‐box. The specifications for such components are obtained by developing a finite element model of a demonstrator, which is designed taking into account aeroelastic performances, structural, and technological issues. In the first part of the paper, the design of such a demonstrator is presented and the role of composite chiral ribs with auxetic behavior is outlined. Production, testing, and numerical studies of manufacturing trials are performed to assess the technological process applied to small‐sized chiral units made of different materials, to investigate their mechanical properties, and to validate a numerical approach for design and analysis. A complete chiral composite rib is then produced and tests are carried out to verify the overall structural response and to validate the numerical approach.
Decoding the precision of historical temperature observations
Authors: Rhines Andrew , Tingley Martin P. , McKinnon Karen A. , Huybers Peter
Published: June 2015

Historical observations of temperature underpin our ability to monitor Earth's climate. We identify a pervasive issue in archived observations from surface stations, wherein the use of varying conventions for units and precision has led to distorted distributions of the data. Apart from the original precision being generally unknown, the majority of archived temperature data are found to be misaligned with the original measurements because of rounding on a Fahrenheit scale, conversion to Celsius, and re‐rounding. Furthermore, we show that commonly used statistical methods including quantile regression are sensitive to the finite precision and to double‐rounding of the data after unit conversion. To remedy these issues, we present a Hidden Markov Model that uses the differing frequencies of specific recorded values to recover the most likely original precision and units associated with each observation. This precision‐decoding algorithm is used to infer the precision of the 644 million daily surface temperature observations in the Global Historical Climate Network database, providing more accurate values for the 63% of samples found to have been biased by double‐rounding. The average absolute bias correction across the dataset is 0.018 °C, and the average inferred precision is 0.41 °C, even though data are archived at 0.1 °C precision. These results permit better inference of when record temperatures occurred, correction of rounding effects, and identification of inhomogeneities in surface temperature time series, amongst other applications. The precision‐decoding algorithm is generally applicable to rounded observations–including surface pressure, humidity, precipitation, and other temperature data–thereby offering the potential to improve quality‐control procedures for many datasets.
Applying UGF Concept to Enhance the Assessment Capability of FMEA
Authors: Akbarzade Khorshidi Hadi , Gunawan Indra , Ibrahim M. Yousef
Published: June 2015

The purpose of this paper is to propose a modified version of Failure Mode and Effects Analysis (FMEA) to alleviate its drawbacks. FMEA is an important tool in risk evaluation and finding the priority of potential failure modes for corrective actions. In the proposed method, the Universal Generating Function (UGF) approach has been used to improve the assessment capability of the conventional Risk Priority Number (RPN) in ranking. The new method is named as URPN. It generates the most number of unique values in comparison with the previous methods and considers relative importance for the parameters while it is easy to compute. More unique numbers help to avoid from having the same priority level for different failure modes which represent various risk levels. A case study has been employed to demonstrate that the URPN not only can improve the shortcomings but also is able to provide accurate values for risk assessment. Copyright © 2015 John Wiley & Sons, Ltd.
Perspectives of geminal methods for large molecular systems
Authors: Tokmachev Andrey M.
Published: June 2015

Geminals are counterparts of two‐electron chemical bonds and lone pairs in the realm of wave functions. Antisymmetrized products of geminals provide a solid framework for studies of electron pairing in molecular systems. Natural advantages of geminal wave functions such as the correct description of bond breaking and formation make them a powerful model for electronic structure calculations. The concerted efforts to develop geminal‐based methods concentrate on increasing their accuracy and universality. The downside is the high computational cost limiting applications to small and toy systems. In contrast, the inherent local structure of optimal geminals opens pathways to development of methods for large systems. In particular, perspectives for linear scaling and hybrid quantum/classical approaches using geminals are discussed. The same principles are proposed for development of computational schemes for covalently bound and molecular crystals. © 2015 Wiley Periodicals, Inc.
Computational study on the interactions of mustard gas with cucurbituril macrocycles
Authors: Venkataramanan Natarajan Sathiyamoorthy , Suvitha Ambigapathy , Mizuseki Hiroshi , Kawazoe Yoshiyuki
Published: June 2015

The study on the absorption of toxic gases such as mustard gas by organic host is essential to the development of inexpensive detection and decontamination equipments. Using quantum chemical methods, we propose cucurbituril as an effective host to capture mustard gas. It was found that stable complexes are formed with the inclusion of the toxic gas molecules inside the cucurbituril cavity, compared with the lateral and exterior interactions. Oxygen mustard has a comparable binding energy with sulfur mustard and hence can be used during experimental investigation. Additionally, during the inclusion complex formation, the presence of heteroatoms helps the guest molecules to undergo a larger structural reorganization to get accommodated inside the cucurbituril macromolecule. Atoms‐in‐molecules analysis shows the existence of strong intermolecular CH…O bonding between the guest molecules and cucurbituril macromolecule. The presence of an intramolecular CH…Cl type of bonding accounts for the higher stabilization of sulfur mustard inside the cucurbituril macromolecule. © 2015 Wiley Periodicals, Inc.
A DFT study of hydride transfers to the carbonyl oxygen of DDQ
Authors: Yamabe Shinichi , Yamazaki Shoko , Sakaki Shigeyoshi
Published: June 2015

Hydride‐transfer reactions between benzylic substrates and 2,3‐dichloro‐5,6‐dicyano‐1,4‐benzoquinone (DDQ) were investigated by DFT (density functional theory) calculations. The lowest unoccupied molecular orbital of DDQ has the largest extension on two carbonyl oxygens, which comes from two‐step mixing of antisymmetric orbitals of fragment π MOs. Transition‐state (TS) geometries and activation energies of reactions of four benzylic substrates R2CH2‐para‐C6H4R1 (R1, R2 = H and/or OCH3) with DDQ were calculated. M06‐2X/6‐311(+*)G* was found to be a practical computational method, giving energies and geometries similar to those of M06‐2X/6‐311++G(3df,2pd) and wB97xD/6‐311++G(3df,2pd). For toluene (R1 = R2 = H), an initiation‐propagation model was suggested, and the calculated kinetic isotope effect k(H)/k(D) = 5.0 with the tunnel correction at the propagating step is in good agreement with the experimental value 5.2. A reaction of para‐MeOC6H4CH2(OMe) + DDQ + (H2O)14 → para‐MeOC6H4C(O)H + HOMe + DDQH2 + (H2O)13 was investigated by M06‐2X/6‐311(+*)G*. Four elementary processes were found and the hydride transfer (TS1) is the rate‐determining step. The hydride transfer was promoted by association with the water cluster. The size of the water cluster, (H2O)n, at TS1 was examined. Three models of n = 14, 20, and 26 were found to give similar activation energies. Metal‐free neutral hydride transfers from activated benzylic substrates to DDQ were proposed to be ready processes both kinetically and thermodynamically. © 2015 Wiley Periodicals, Inc.
Comparison of bacterial leakage resistance of various root canal filling materials and methods: Confocal laser‐scanning microscope study
Authors: Hwang Ji Hee , Chung Jin , Na Hee‐Sam , Park Eunjoo , Kwak Sangwon , Kim Hyeon‐Cheol
Published: June 2015

This study evaluated the bacterial leakage resistance and root canal lining efficacy of various root canal filling materials and methods by using confocal laser‐scanning microscope (CLSM). Sixty extracted human premolars with mature apex and single root canal were randomly divided into 2 control groups and 4 experimental groups. Group CW was filled with continuous wave technique using gutta‐percha and AH Plus sealer. Group GC was coated with AH‐Plus sealer and then obturated with soften GuttaCore. Group GF was obturated using GuttaFlow and gutta‐percha. Group EM was filled with EndoSeal MTA and gutta‐percha using ultrasonic vibration. The AH‐Plus, GuttaFlow, and EndoSeal were labeled with Hoechst 33342 to facilitate fluorescence. The obturated root tip was incubated with Carboxyfluorescein diacetate succinimidyl ester (CFSE)‐stained E. faecalis for 14 days. CLSM was performed to evaluate the sealer distribution and bacterial leakage for the apical 1‐, 2‐, 3‐mm specimens. Statistically significant differences were determined by 1‐way ANOVA with Tukey's post‐hoc test and Pearson's correlation analysis. Group EM showed the better sealer distribution score than the other groups (p < 0.05). Group CW and group GC exhibited the less bacterial leakage than the group GF, while group EM showed the similar bacterial leakage score with the groups CW and GC. There was no significant correlation between the sealer distribution and bacterial leakage (p > 0.05). Under the conditions of this study, different root canal filling materials and methods showed different efficacy for canal distribution and bacterial leakage resistance. SCANNING 37:422–428, 2015. © 2015 Wiley Periodicals, Inc.
Seeing is believing: good graphic design principles for medical research
Authors: Duke Susan P. , Bancken Fabrice , Crowe Brenda , Soukup Mat , Botsis Taxiarchis , Forshee Richard
Published: June 2015

Have you noticed when you browse a book, journal, study report, or product label how your eye is drawn to figures more than to words and tables? Statistical graphs are powerful ways to transparently and succinctly communicate the key points of medical research. Furthermore, the graphic design itself adds to the clarity of the messages in the data. The goal of this paper is to provide a mechanism for selecting the appropriate graph to thoughtfully construct quality deliverables using good graphic design principles. Examples are motivated by the efforts of a Safety Graphics Working Group that consisted of scientists from the pharmaceutical industry, Food and Drug Administration, and academic institutions. Copyright © 2015 John Wiley & Sons, Ltd.
Confidence bounds for nonlinear dose–response relationships
Authors: Baayen C. , Hougaard P.
Published: June 2015

An important aim of drug trials is to characterize the dose–response relationship of a new compound. Such a relationship can often be described by a parametric (nonlinear) function that is monotone in dose. If such a model is fitted, it is useful to know the uncertainty of the fitted curve. It is well known that Wald confidence intervals are based on linear approximations and are often unsatisfactory in nonlinear models. Apart from incorrect coverage rates, they can be unreasonable in the sense that the lower confidence limit of the difference to placebo can be negative, even when an overall test shows a significant positive effect. Bootstrap confidence intervals solve many of the problems of the Wald confidence intervals but are computationally intensive and prone to undercoverage for small sample sizes. In this work, we propose a profile likelihood approach to compute confidence intervals for the dose–response curve. These confidence bounds have better coverage than Wald intervals and are more precise and generally faster than bootstrap methods. Moreover, if monotonicity is assumed, the profile likelihood approach takes this automatically into account. The approach is illustrated using a public dataset and simulations based on the Emax and sigmoid Emax models. Copyright © 2015 John Wiley & Sons, Ltd.
Flexible selection of a single treatment incorporating short‐term endpoint information in a phase II/III clinical trial
Authors: Stallard Nigel , Kunz Cornelia Ursula , Todd Susan , Parsons Nicholas , Friede Tim
Published: June 2015

Seamless phase II/III clinical trials in which an experimental treatment is selected at an interim analysis have been the focus of much recent research interest. Many of the methods proposed are based on the group sequential approach. This paper considers designs of this type in which the treatment selection can be based on short‐term endpoint information for more patients than have primary endpoint data available. We show that in such a case, the familywise type I error rate may be inflated if previously proposed group sequential methods are used and the treatment selection rule is not specified in advance. A method is proposed to avoid this inflation by considering the treatment selection that maximises the conditional error given the data available at the interim analysis. A simulation study is reported that illustrates the type I error rate inflation and compares the power of the new approach with two other methods: a combination testing approach and a group sequential method that does not use the short‐term endpoint data, both of which also strongly control the type I error rate. The new method is also illustrated through application to a study in Alzheimer's disease. © 2015 The Authors. Statistics in Medicine Published by John Wiley & Sons Ltd.
Recent Progress on Man‐Made Inorganic Nanomachines
Authors: Kim Kwanoh , Guo Jianhe , Xu Xiaobin , Fan D. L.
Published: June 2015

The successful development of nanoscale machinery, which can operate with high controllability, high precision, long lifetimes, and tunable driving powers, is pivotal for the realization of future intelligent nanorobots, nanofactories, and advanced biomedical devices. However, the development of nanomachines remains one of the most difficult research areas, largely due to the grand challenges in fabrication of devices with complex components and actuation with desired efficiency, precision, lifetime, and/or environmental friendliness. In this work, the cutting‐edge efforts toward fabricating and actuating various types of nanomachines and their applications are reviewed, with a special focus on nanomotors made from inorganic nanoscale building blocks, which are introduced according to the employed actuation mechanism. The unique characteristics and obstacles for each type of nanomachine are discussed, and perspectives and challenges of this exciting field are presented.
Ecology, palaeontology and taxonomy of Echinocythereis Puri, 1954 (Crustacea: Ostracoda) with a focus on the North Atlantic species
Authors: Brandão Simone N. , Karanovic Ivana
Published: June 2015

The common ostracod genus Echinocythereis has a worldwide and eurybathic distribution, but in Recent sediments, it is more common in cold waters. Its oldest record, dating from the Cretaceous, indicates that the genus should be very useful in stratigraphical and palaeoecological studies, but the taxonomy of Echinocythereis is very complex and includes misinterpretations and misidentifications. Here, we provide an overview of the geographical and stratigraphical distribution of Echinocythereis and clarify the taxonomic status of its type species, Echinocythereis garretti (Howe and McGuirt in Howe et al., 1935) which (contrary to other authors) we consider to be a valid species. Finally, we revise the geographical and stratigraphical distributions and the taxonomy of one ‘species complex’, which is very common and abundant in the North Atlantic, and has also been recorded from the Pacific and Southern oceans. This species complex has been interpreted as a single species in virtually all publications on North Atlantic ostracods, where Echinocythereis has been identified. The complex includes Echinocythereis echinata (Sars, 1866), Echinocythereis irpex (Brady, 1880) and, the new species described herein, Echinocythereis jorunbrix sp. nov. To aid in subsequent fast and accurate identification of living specimens, we also provide three mitochondrial COI gene fragments of the new species, which represent the first barcodes for the entire Trachyleberididae family. Our study of both shell and soft parts of these three very similar Echinocythereis species indicates that fine details of the shell have a strong phylogenetic signal, but that these can only be properly understood through very careful study of comparative material and with the aid of high magnification microscopy, such as SEM.
Emerging methods for noninvasive sensing of soil moisture dynamics from field to catchment scale: a review
Authors: Bogena Heye R. , Huisman Johan A. , Güntner Andreas , Hübner Christof , Kusche Jürgen , Jonard François , Vey Sibylle , Vereecken Harry
Published: June 2015

Soil moisture is an important state variable in the terrestrial system because it controls the exchange of water and energy between the land surface and the atmosphere. In this study, we review recent advances in noninvasive techniques that allow continuous noninvasive and contactless measurements of soil moisture dynamics at the field to basin scale. In particular, we report on (1) cosmic‐ray neutron probes, (2) Global Navigation Satellite System reflectometry, (3) ground‐based microwave radiometry, (4) gamma‐ray monitoring, (5) terrestrial gravimetry, and (6) low‐frequency electromagnetic surface waves. Each method is described in terms of its basic principle, measurement scales, calibration issues, measurement accuracy, and applications. We hope that this review will further stimulate the community to invest in the continued development of novel soil moisture sensing methods that address the need for large‐scale soil water content measurements with sufficiently high temporal resolution. WIREs Water 2015, 2:635–647. doi: 10.1002/wat2.1097

This article is categorized under:

Science of Water > Hydrological Processes

Science of Water > Water and Environmental Change
The potential of the riboSNitch in personalized medicine
Authors: Solem Amanda C. , Halvorsen Matthew , Ramos Silvia B. V. , Laederach Alain
Published: June 2015

RNA conformation plays a significant role in stability, ligand binding, transcription, and translation. Single nucleotide variants (SNVs) have the potential to disrupt specific structural elements because RNA folds in a sequence‐specific manner. A riboSNitch is an element of RNA structure with a specific function that is disrupted by an SNV or a single nucleotide polymorphism (SNP; or polymorphism; SNVs occur with low frequency in the population, <1%). The riboSNitch is analogous to a riboswitch, where binding of a small molecule rather than mutation alters the structure of the RNA to control gene regulation. RiboSNitches are particularly relevant to interpreting the results of genome‐wide association studies (GWAS). Often GWAS identify SNPs associated with a phenotype mapping to noncoding regions of the genome. Because a majority of the human genome is transcribed, significant subsets of GWAS SNPs are putative riboSNitches. The extent to which the transcriptome is tolerant of SNP‐induced structure change is still poorly understood. Recent advances in ultra high‐throughput structure probing begin to reveal the structural complexities of mutation‐induced structure change. This review summarizes our current understanding of SNV and SNP‐induced structure change in the human transcriptome and discusses the importance of riboSNitch discovery in interpreting GWAS results and massive sequencing projects. WIREs RNA 2015, 6:517–532. doi: 10.1002/wrna.1291

This article is categorized under:

RNA Structure and Dynamics > Influence of RNA Structure in Biological Systems

RNA Interactions with Proteins and Other Molecules > Protein–RNA Interactions: Functional Implications

RNA in Disease and Development > RNA in Disease