bluuebunny/crossref_metadata_2025 huggingface dataset:
Discrete Triptycene‐Based Hexakis(metalsalphens): Extrinsic Soluble Porous Molecules of Isostructural Constitution
Authors: Reinhard Dennis , Zhang Wen‐Shan , Rominger Frank , Curticean Ronald , Wacker Irene , Schröder Rasmus R. , Mastalerz Michael
Published: May 2018

In 2013 the concept of OMIMs (organic molecules of intrinsic microporosity) was introduced by McKeown et al. These OMIMs are constructed on the basis of rigid molecular cores such as triptycene, spirobifluorenes, and others. Like shape‐persistent organic cages, these are soluble discrete molecules and therefore an interesting alternative to 3D, insoluble porous materials, such as metal–organic frameworks, covalent‐organic frameworks, or zeolites. OMIMs are chemically and thermally robust because the formation of strong covalent bonds has been used for their synthesis. To date, a few OMIMs have been reported, though most of them did not contain any functional unit to enhance gas sorption properties. This work introduces an isostructural series of metal–salphene based OMIMs with different metal ions (Zn2+, Ni2+, Cu2+, Pd2+, and Pt2+) integrated into the backbone. The influence of the metal centers on interaction with gas molecules has been investigated by gas sorption experiments.
Expanding the Rubterolone Family: Intrinsic Reactivity and Directed Diversification of PKS‐derived Pyrans
Authors: Guo Huijuan , Benndorf René , König Stefanie , Leichnitz Daniel , Weigel Christiane , Peschel Gundela , Berthel Patrick , Kaiser Marcel , Steinbeck Christoph , Werz Oliver , Poulsen Michael , Beemelmanns Christine
Published: May 2018

We characterized two key biosynthetic intermediates of the intriguing rubterolone family (tropolone alkaloids) that contain a highly reactive pyran moiety (in equilibrium with the hydrolyzed 1,5‐dione form) and undergo spontaneous pyridine formation in the presence of primary amines. We exploited the intrinsic reactivity of the pyran moiety and isolated several new rubterolone derivatives, two of which contain a unique thiazolidine moiety. Three rubterolone derivatives were chemically modified with fluorescence and biotin tags using peptide coupling and click reaction. Overall, eight derivatives were fully characterized by HRMS/MS and 1D and 2D NMR spectroscopy and their antimicrobial, cytotoxic, anti‐inflammatory and antiparasitic activities evaluated.
Thermally Stable Gold(III) Alkene and Alkyne Complexes: Synthesis, Structures, and Assessment of the trans‐Influence on Gold–Ligand Bond Enthalpies
Authors: Chambrier Isabelle , Rocchigiani Luca , Hughes David L. , Budzelaar Peter M. H. , Bochmann Manfred
Published: May 2018

The reaction of [C^C)Au(OEt2)2]+ with 1,5‐cyclooctadiene or norbornadiene affords the corresponding olefin complexes [(C^C)Au(COD)]SbF6 and [(C^C)Au(NBD)]SbF6, which are thermally stable in solution and the solid state (C^C=4,4′‐di‐tert‐butylbiphenyl‐2,2′‐diyl). The crystal structures of these complexes have been determined. By contrast, dienones such as dibenzylideneacetone are O‐ rather than C=C‐bonded. The reactions of (C^C)Au(OAcF)(L) (L=PMe3 or CNxyl) with B(C6F5)3 in the presence of bis(1‐adamantyl)acetylene give the mixed‐ligand alkyne complexes [(C^C)Au(AdC≡CAd)(L)]+, the first complexes of their type in gold chemistry. In the presence of an excess of acetylene these compounds are thermally stable in solution and as solids. The bonding of n‐ and π‐donor ligands to AuIII fragments and the effect of the trans influence exerted by N‐ and C‐donors was explored with the aid of DFT calculations. Results show that the Au−L bond enthalpies trans to anionic C are 35–60 % of the enthalpies trans to N, with strong π‐acceptors being particularly affected. In comparison with [Me2Au]+, the [(C^C)Au]+ fragment is more polar and in bond enthalpy terms resembles Me2Pt.
Formation of a peri‐Bridged Phosphonio‐Naphthalene by Cu‐Mediated Phosphine–Aryl Coupling
Authors: Blons Charlie , Duval Maryne , Delcroix Damien , Olivier‐Bourbigou Hélène , Mallet‐Ladeira Sonia , Sosa Carrizo E. Daiann , Miqueu Karinne , Amgoune Abderrahmane , Bourissou Didier
Published: May 2018

The peri‐iodo naphthyl phosphine 1 reacts with CuI to give the peri‐bridged phosphonio‐naphthalene 2, which has been fully characterized (multi‐nuclear NMR, MS, XRD). The outcome of the reaction differs markedly from that observed with gold. A two‐step pathway involving P‐assisted C−I oxidative addition to copper, followed by P−C reductive elimination is shown to be energetically feasible by DFT calculations.
Tuning the Activity of Heterogeneous Cofacial Cobalt Porphyrins for Oxygen Reduction Electrocatalysis through Self‐Assembly
Authors: Oldacre Amanda N. , Crawley Matthew R. , Friedman Alan E. , Cook Timothy R.
Published: May 2018

We report a suite of coordination‐driven self‐assembled prisms for heterogeneous electrocatalytic oxygen reduction (ORR) differing in the molecular clips linking two porphyrin faces in a cofacial arrangement. ORR activities and selectivities of monomeric CoTPyP along with cofacial prisms Ox‐Co, Oxa‐Co, and Benzo‐Co were probed using cyclic voltammetry and rotating ring‐disk techniques. All species were immobilized as heterogeneous catalysts on glassy carbon electrodes using a Nafion ink method. The selectivities of Ox‐Co, Oxa‐Co, and Benzo‐Co prisms towards H2O as determined by RRDE were 87, 97, and 75 %, respectively. The current density of the Oxa‐Co plateaus at five times that of Pt/C when normalized per Co/Pt. The high synthetic yield (79 %), competitive overpotential (η ≈800 mV) and high selectivity (%H2O ≈97 %) of the Oxa‐Co highlights how self‐assembly can be used to address multi‐electron multi‐proton transformations using polynuclear catalysts.
End‐Capping π‐Conjugated Systems with Medium‐Sized Sulfur‐Containing Rings: A Route Towards Solution‐Processable Air‐Stable Semiconductors
Authors: Fukazawa Aiko , Toda Yusuke , Hayakawa Masahiro , Sekioka Anna , Ishii Hiroyuki , Okamoto Toshihiro , Takeya Jun , Hijikata Yuh , Yamaguchi Shigehiro
Published: May 2018

The sulfur‐containing nine‐membered heterocycle thiacyclononene (TN) was evaluated as a new type of end‐capping group for π‐conjugated systems. A systematic study on TN‐capped α‐oligothiophenes (TNnTs; n=4–7) revealed that the capping with TN, which adopts a bent conformation, imparts the resulting oligothiophenes with drastically increased solubility at approximately 140 °C and high electrochemical stability, whereas the electronic structure remains virtually unperturbed. The even‐numbered oligothiophenes TN4T and TN6T form characteristic offset herringbone‐type packing structures on account of the steric repulsion between the TN rings and the presence of intermolecular nonbonding S⋅⋅⋅S interactions. This packing mode in combination with the high solubility enabled the solution‐process fabrication of field‐effect transistors based on TN6T, which exhibited a high performance without degradation even upon exposure to air.
Modelling diffusion of fragrances: A radial perspective
Authors: Pereira Joana , Costa Patrícia , Loureiro José Miguel , Rodrigues Alírio E.
Published: May 2018

In the present study, a theoretical model based on Fick's second law for radial diffusion is proposed for modelling the radial diffusion of fragrances. For that, three fragrance systems were studied containing α‐pinene and limonene as pure components, or a mixture of α‐pinene, limonene, linalool, and geranyl acetate. This model combines the UNIFAC group contribution method for the vapour‐liquid equilibrium with the Fickian radial diffusion model. The experimental gas concentrations of the odorant components were measured in a diffusion tube (1D axial diffusion) and quantified using gas chromatography with a flame ionization detector. The numerical solutions were obtained using the general Process Modelling Systems (gPROMS) software version 4.2.0. An equivalence relation between the 1D axial diffusion model and 1D radial diffusion model was developed. Finally, the odour intensity and character of the studied fragrance systems were assessed using Stevens’ power law and the strongest component model, respectively. The obtained results showed good agreement between the numerical simulation and the experimental gas concentration data, suggesting the proposed methodology as an efficient tool to assess the radial diffusion of fragrance systems over time and distance.
The impact of the rising colorectal cancer incidence in young adults on the optimal age to start screening: Microsimulation analysis I to inform the American Cancer Society colorectal cancer screening guideline
Authors: Peterse Elisabeth F. P. , Meester Reinier G. S. , Siegel Rebecca L. , Chen Jennifer C. , Dwyer Andrea , Ahnen Dennis J. , Smith Robert A. , Zauber Ann G. , Lansdorp‐Vogelaar Iris
Published: May 2018

BACKGROUND

In 2016, the Microsimulation Screening Analysis‐Colon (MISCAN‐Colon) model was used to inform the US Preventive Services Task Force colorectal cancer (CRC) screening guidelines. In this study, 1 of 2 microsimulation analyses to inform the update of the American Cancer Society CRC screening guideline, the authors re‐evaluated the optimal screening strategies in light of the increase in CRC diagnosed in young adults.

METHODS

The authors adjusted the MISCAN‐Colon model to reflect the higher CRC incidence in young adults, who were assumed to carry forward escalated disease risk as they age. Life‐years gained (LYG; benefit), the number of colonoscopies (COL; burden) and the ratios of incremental burden to benefit (efficiency ratio [ER] = ΔCOL/ΔLYG) were projected for different screening strategies. Strategies differed with respect to test modality, ages to start (40 years, 45 years, and 50 years) and ages to stop (75 years, 80 years, and 85 years) screening, and screening intervals (depending on screening modality). The authors then determined the model‐recommended strategies in a similar way as was done for the US Preventive Services Task Force, using ER thresholds in accordance with the previously accepted ER of 39.

RESULTS

Because of the higher CRC incidence, model‐predicted LYG from screening increased compared with the previous analyses. Consequently, the balance of burden to benefit of screening improved and now 10‐yearly colonoscopy screening starting at age 45 years resulted in an ER of 32. Other recommended strategies included fecal immunochemical testing annually, flexible sigmoidoscopy screening every 5 years, and computed tomographic colonography every 5 years.

CONCLUSIONS

This decision‐analysis suggests that in light of the increase in CRC incidence among young adults, screening may be offered earlier than has previously been recommended. Cancer 2018;124:2964‐73. © 2018 The Authors. Cancer published by Wiley Periodicals, Inc. on behalf of American Cancer Society.
Nanosized‐Zinc‐Mediated Self‐Gelation of Graphene Oxide under Ambient Conditions
Authors: Lin Yunhui , Boyer Cyrille , Zhu Shenmin , Wang Da‐Wei
Published: May 2018

Self‐assembly of 3D reduced graphene oxide (rGO) sponges has received increasing attention in recent years. By far, chemical reduction, hydrothermal treatment, template‐directed chemical vapor deposition, and electrodeposition are the typical methods. Herein, the utilization of zinc nanoparticles as a reducing agent to fabricate 3D rGO sponges is reported. The relative negative standard electrode potential of zinc to graphene oxide (GO) allowed the spontaneous formation of the rGO−Zn hydrogel. Zinc‐free 3D rGO sponges were recovered by acid leaching of the zinc species and freeze‐drying. This room‐temperature electroless gelation is dependent on pH. The structure and electrochemical performance of the as‐synthesized rGO sponges were determined by the mass ratio of Zn to GO. Comprehensive physical and chemical characterizations were utilized to understand the 3D structure evolution of the rGO sponges. The rGO sponge, with an optimized texture, showed high capacitance and good stability in 1 m H2SO4 electrolyte.
Photocatalytic Dehydrogenation of Formic Acid on CdS Nanorods through Ni and Co Redox Mediation under Mild Conditions
Authors: Nasir Jamal Abdul , Hafeez Muhammad , Arshad Muhammad , Ali Naveed Zafar , Teixeira Ivo F. , McPherson Ian , Zia‐ur‐Rehman  , Khan M. Abdullah
Published: May 2018

Selective release of hydrogen from formic acid (FA) is deemed feasible to solve issues associated with the production and storage of hydrogen. Here, we present a new efficient photocatalytic system consisting of CdS nanorods (NRs), Ni, and Co to liberate hydrogen from FA. The optimized noble‐metal‐free catalytic system employs Ni/Co as a redox mediator to relay electrons and holes from CdS NRs to the Ni and Co, respectively, which also deters the oxidation of CdS NRs. As a result, a high hydrogen production activity of 32.6 mmol h−1 g−1 from the decomposition of FA was noted. Furthermore, the photocatalytic system exhibits sustained H2 production rate for 12 h with sequential turnover numbers surpassing 4×103, 3×103, and 2×103 for Co–Ni/CdS NRs, Ni/CdS NRs, and CoCl2/CdS NRs, respectively.
Surface Functionalization of Carbon Architecture with Nano‐MnO2 for Effective Polysulfide Confinement in Lithium–Sulfur Batteries
Authors: Kim Kyungho , Kim Patrick J. , Youngblood Jeffrey P. , Pol Vilas G.
Published: May 2018

Li–S batteries have received tremendous attention owing to their high theoretical capacity (1672 mA h g−1), sulfur abundance, and low cost. However, main systemic issues, associated with polysulfide shuttling and low Coulombic efficiency, hinder the practical use of the sulfur electrode in commercial batteries. Herein, we demonstrate an effective strategy of decorating nano‐MnO2 (less than 10 wt %) onto the sulfur reservoir to capture the out‐diffused polysulfides through chemical interaction and thereby improve the electrochemical performance of the sulfur electrode without increasing the mass burden of total battery configuration. Pistachio shell‐derived sustainable carbon (PC) was employed as effective sulfur containers owing to its structural characteristics (interconnected macro channels and micropores). With the aids of the structural benefits of the PC scaffold and the uniform decoration of nano‐MnO2, polysulfide shuttling was significantly suppressed and the cycling performance of the sulfur cathode was dramatically improved over 250 cycles.
A non‐isolated high step‐up DC‐DC converter with integrated 3 winding coupled inductor and reduced switch voltage stress
Authors: Mahmoudi Mohsen , Ajami Ali , Babaei Ebrahim
Published: May 2018

In this paper, a non‐isolated high step‐up dc‐dc converter based on coupled inductor is proposed. The proposed converter can be used in renewable energy applications. In suggested converter, the high voltage is achieved using 3‐winding coupled inductor, which leads to low voltage rate of the switch. A clamp circuit is used to recycle the leakage inductance energy. Also, the clamp circuit prevents the creation of voltage spikes on semiconductor devices and causes the voltage stress of elements are limited to less than the output voltage. The presented theoretical analyses show that the operation of suggested converter in continuous conduction mode needs to small magnetic inductor. Therefore, the size of coupled inductor's core is reduced, and so the size and cost of presented converter will be decreased. Analysis of the proposed converter is provided with laboratory results to verify its performance.
Assessing the effectiveness of Landsat 8 chlorophyll a retrieval algorithms for regional freshwater monitoring
Authors: Boucher Jonah , Weathers Kathleen C. , Norouzi Hamid , Steele Bethel
Published: May 2018

Predicting algal blooms has become a priority for scientists, municipalities, businesses, and citizens. Remote sensing offers solutions to the spatial and temporal challenges facing existing lake research and monitoring programs that rely primarily on high‐investment, in situ measurements. Techniques to remotely measure chlorophyll a (chl a) as a proxy for algal biomass have been limited to specific large water bodies in particular seasons and narrow chl a ranges. Thus, a first step toward prediction of algal blooms is generating regionally robust algorithms using in situ and remote sensing data. This study explores the relationship between in‐lake measured chl a data from Maine and New Hampshire, USA lakes and remotely sensed chl a retrieval algorithm outputs. Landsat 8 images were obtained and then processed after required atmospheric and radiometric corrections. Six previously developed algorithms were tested on a regional scale on 11 scenes from 2013 to 2015 covering 192 lakes. The best performing algorithm across data from both states had a 0.16 correlation coefficient (R2) and P ≤ 0.05 when Landsat 8 images within 5 d, and improved to R2 of 0.25 when data from Maine only were used. The strength of the correlation varied with the specificity of the time window in relation to the in‐situ sampling date, explaining up to 27% of the variation in the data across several scenes. Two previously published algorithms using Landsat 8's Bands 1–4 were best correlated with chl a, and for particular late‐summer scenes, they accounted for up to 69% of the variation in in‐situ measurements. A sensitivity analysis revealed that a longer time difference between in situ measurements and the satellite image increased uncertainty in the models, and an effect of the time of year on several indices was demonstrated. A regional model based on the best performing remote sensing algorithm was developed and was validated using independent in situ measurements and satellite images. These results suggest that, despite challenges including seasonal effects and low chl a thresholds, remote sensing could be an effective and accessible regional‐scale tool for chl a monitoring programs in lakes.
Network analysis of specific psychopathology and psychiatric symptoms in patients with eating disorders
Authors: Solmi Marco , Collantoni Enrico , Meneguzzo Paolo , Degortes Daniela , Tenconi Elena , Favaro Angela
Published: May 2018

Background

Network analysis of psychiatric symptoms describes reciprocal relationships of individual symptoms, beyond categorical diagnoses. Those with eating disorders (EDs) frequently have complex patterns of comorbid symptoms and the transdiagnostic theory includes shared common core features across diagnoses. We aim to test whether general psychiatric symptoms comprise components of these transdiagnostic features.

Methods

Network analysis was applied on 2068 patients with EDs (955 anorexia nervosa [AN], 813 bulimia nervosa [BN], and 300 binge‐eating disorder [BED]). All patients underwent clinical interviews and some self‐reported questionnaires, such as the Symptom Check‐List 90 (SCL‐90) to measure psychiatric symptoms, the Eating Disorder Inventory (EDI) to measure ED‐specific symptoms, and the Tridimensional Personality Questionnaire (TPQ) for personality traits.

Results

Across EDs and within each ED, SCL‐90 scores of depression, anxiety and interpersonal sensitivity, EDI ineffectiveness, interoceptive awareness, interpersonal distrust, and drive for thinness had high centrality. Notably, body mass index (BMI) and EDI bulimia played a central role when considering the whole group, whereas they did not in individual EDs.

Discussion

The shared centrality of identified nodes in both individual and merged groups supported the transdiagnostic theory of EDs (diagnoses share core ED features), with a central role of BMI. Moreover, the most central nodes were general psychiatric symptoms, interpersonal domain, and self‐efficacy. These findings suggest that—in addition to ED‐core symptoms and BMI—depressive and anxiety symptoms, interpersonal sensitivity and ineffectiveness may be important targets to provide effective treatments across AN, BN, and BED.
Associations between healthcare use and disordered eating among female veterans
Authors: Huston J. C. , Iverson K. M. , Mitchell K. S.
Published: May 2018

Objective

Individuals with eating disorders (EDs) have considerable medical and psychiatric comorbidity as well as increased healthcare use and associated costs. However, EDs remain largely undetected and understudied among veteran populations, and EDs are not routinely screened for or treated in Veterans Affairs (VA) medical settings. Research elucidating the links between disordered eating and VA and non‐VA healthcare use is needed to inform policy and practice for ED screening and treatment.

Method

Data regarding probable EDs and VA and non‐VA healthcare use was obtained through a mail survey of 198 female veterans receiving care from VA.

Results

A total of 21 participants (10.6%) met probable criteria for subthreshold anorexia nervosa, bulimia nervosa, or binge‐eating disorder. Negative binomial regression models revealed that female veterans with EDs reported higher frequency of VA mental healthcare use and substance use disorder treatment, above and beyond the association of comorbid PTSD and depression symptoms.

Discussion

These findings confirm the high probability that female veterans with EDs are utilizing significant VA mental health resources. Screening for EDs may be particularly important in VA medical and mental health settings.
A summary of reporting guidelines and evaluation domains for using single‐case experimental designs and recommendations for the study of eating disorders
Authors: De Young Kyle P. , Bottera Angeline R.
Published: May 2018

The insights and activities that regularly occur in clinical settings are an underutilized wellspring of potential scientific advances. Single‐case experimental designs (SCEDs) include a collection of methods for testing hypotheses in one individual (or a small number of individuals) at a time that are particularly well suited to clinical settings. Their strengths include their potential for maximizing both internal and external validity by way of tight experimental control over threats to internal validity and flexibility in application and inclusion criteria. Despite these advantages, the eating disorder field has not made use of SCEDs to a similar extent as other research areas, providing an opportunity for expansion. Recent advances in organizing SCED standards have resulted in the publication of two sets of reporting guidelines relevant to eating disorders research. These guidelines are integrated and summarized alongside descriptions of domains for evaluating their methodological rigor. Example research questions of potential interest to the eating disorder field are illustrated with SCEDs, and several issues to consider when using SCEDs in eating disorders research are described. It is recommended that researchers aiming to use SCEDs refer to this paper and the resources cited herein when designing and reporting their work. Finally, it is hoped that individuals with access to clinical samples use this paper as a source of inspiration for testing their unique clinical insights.
Needle in a haystack? A comparison of eDNA metabarcoding and targeted qPCR for detection of the great crested newt (Triturus cristatus)
Authors: Harper Lynsey R. , Lawson Handley Lori , Hahn Christoph , Boonham Neil , Rees Helen C. , Gough Kevin C. , Lewis Erin , Adams Ian P. , Brotherton Peter , Phillips Susanna , Hänfling Bernd
Published: May 2018

Environmental DNA (eDNA) analysis is a rapid, cost‐effective, non‐invasive biodiversity monitoring tool which utilises DNA left behind in the environment by organisms for species detection. The method is used as a species‐specific survey tool for rare or invasive species across a broad range of ecosystems. Recently, eDNA and “metabarcoding” have been combined to describe whole communities rather than focusing on single target species. However, whether metabarcoding is as sensitive as targeted approaches for rare species detection remains to be evaluated. The great crested newt Triturus cristatus is a flagship pond species of international conservation concern and the first UK species to be routinely monitored using eDNA. We evaluate whether eDNA metabarcoding has comparable sensitivity to targeted real‐time quantitative PCR (qPCR) for T. cristatus detection. Extracted eDNA samples (N = 532) were screened for T. cristatus by qPCR and analysed for all vertebrate species using high‐throughput sequencing technology. With qPCR and a detection threshold of 1 of 12 positive qPCR replicates, newts were detected in 50% of ponds. Detection decreased to 32% when the threshold was increased to 4 of 12 positive qPCR replicates. With metabarcoding, newts were detected in 34% of ponds without a detection threshold, and in 28% of ponds when a threshold (0.028%) was applied. Therefore, qPCR provided greater detection than metabarcoding but metabarcoding detection with no threshold was equivalent to qPCR with a stringent detection threshold. The proportion of T. cristatus sequences in each sample was positively associated with the number of positive qPCR replicates (qPCR score) suggesting eDNA metabarcoding may be indicative of eDNA concentration. eDNA metabarcoding holds enormous potential for holistic biodiversity assessment and routine freshwater monitoring. We advocate this community approach to freshwater monitoring to guide management and conservation, whereby entire communities can be initially surveyed to best inform use of funding and time for species‐specific surveys.
Age‐ and quality‐dependent DNA methylation correlate with melanin‐based coloration in a wild bird
Authors: Soulsbury Carl D. , Lipponen Anssi , Wood Kristie , Mein Charles A. , Hoffman Joseph I. , Lebigre Christophe
Published: May 2018

Secondary sexual trait expression can be influenced by fixed individual factors (such as genetic quality) as well as by dynamic factors (such as age and environmentally induced gene expression) that may be associated with variation in condition or quality. In particular, melanin‐based traits are known to relate to condition and there is a well‐characterized genetic pathway underpinning their expression. However, the mechanisms linking variable trait expression to genetic quality remain unclear. One plausible mechanism is that genetic quality could influence trait expression via differential methylation and differential gene expression. We therefore conducted a pilot study examining DNA methylation at a candidate gene (agouti‐related neuropeptide: AgRP) in the black grouse Lyrurus tetrix. We specifically tested whether CpG methylation covaries with age and multilocus heterozygosity (a proxy of genetic quality) and from there whether the expression of a melanin‐based ornament (ultraviolet‐blue chroma) correlates with DNA methylation. Consistent with expectations, we found clear evidence for age‐ and heterozygosity‐specific patterns of DNA methylation, with two CpG sites showing the greatest DNA methylation in highly heterozygous males at their peak age of reproduction. Furthermore, DNA methylation at three CpG sites was significantly positively correlated with ultraviolet‐blue chroma. Ours is the first study to our knowledge to document age‐ and quality‐dependent variation in DNA methylation and to show that dynamic sexual trait expression across the lifespan of an organism is associated with patterns of DNA methylation. Although we cannot demonstrate causality, our work provides empirical support for a mechanism that could potentially link key individual factors to variation in sexual trait expression in a wild vertebrate.
Past and potential future population dynamics of three grouse species using ecological and whole genome coalescent modeling
Authors: Kozma Radoslav , Lillie Mette , Benito Blas M. , Svenning Jens‐Christian , Höglund Jacob
Published: May 2018

Studying demographic history of species provides insight into how the past has shaped the current levels of overall biodiversity and genetic composition of species, but also how these species may react to future perturbations. Here we investigated the demographic history of the willow grouse (Lagopus lagopus), rock ptarmigan (Lagopus muta), and black grouse (Tetrao tetrix) through the Late Pleistocene using two complementary methods and whole genome data. Species distribution modeling (SDM) allowed us to estimate the total range size during the Last Interglacial (LIG) and Last Glacial Maximum (LGM) as well as to indicate potential population subdivisions. Pairwise Sequentially Markovian Coalescent (PSMC) allowed us to assess fluctuations in effective population size across the same period. Additionally, we usedSDMto forecast the effect of future climate change on the three species over the next 50 years. We found thatSDMpredicts the largest range size for the cold‐adapted willow grouse and rock ptarmigan during theLGM.PSMCcaptured intraspecific population dynamics within the last glacial period, such that the willow grouse and rock ptarmigan showed multiple bottlenecks signifying recolonization events following the termination of theLGM. We also see signals of population subdivision during the last glacial period in the black grouse, but more data are needed to strengthen this hypothesis. All three species are likely to experience range contractions under future warming, with the strongest effect on willow grouse and rock ptarmigan due to their limited potential for northward expansion. Overall, by combining these two modeling approaches, we have provided a multifaceted examination of the biogeography of these species and how they have responded to climate change in the past. These results help us understand how cold‐adapted species may respond to future climate changes.
Environmental predictors of dispersal traits across a species’ geographic range
Authors: LaRue Elizabeth A. , Holland Jeffrey D. , Emery Nancy C.
Published: May 2018

Variation in habitat quality and quantity drive selection on dispersal traits in heterogeneous environments, but the extent to which environmental conditions predict geographic variation in dispersal is rarely evaluated. We assessed dispersal trait variation across the range of Cakile edentula var. lacustris, an annual herb that occupies beaches of the Great Lakes. Cakile edentula has dimorphic fruits that each contain one dispersive and one non‐dispersive seed. Previous work showed that plant height, branching density, and dispersive fruit wing‐loading can determine the distance that seeds disperse locally by wind, while pericarp thickness influences the distance they disperse by water. We tested if these traits vary predictably with latitude across the species’ geographic range, and if variation in dispersal characteristics can be predicted by the quality and quantity of habitat available at a site. We observed that the dispersive fruits from northern and southern populations had thinner pericarps than those from the interior of the species’ range, reflecting reduced long‐distance dispersal by water at both range limits. Plants at the northern range limit were shorter with less dense branching and lower wing‐loading than populations elsewhere in the range, suggesting that these populations have enhanced local wind dispersal. In contrast, southern populations exhibited traits with inconsistent effects on wind dispersal: plants tended to be short, which facilitates wind dispersal in C. edentula, but also had relatively higher branching density and distal segment wing‐loading that reduce wind dispersal. Geographic variation in maternal plant height and branching density was partially explained by variation in habitat quality, which declined at the species’ range limits. In addition, population differences in branching density, fruit wing‐loading, and pericarp thickness were predicted by the abundance and distribution of beach habitat. Finally, a common garden analysis recovered latitudinal patterns for the dispersal traits associated with fruits, but not those associated with maternal architecture. Thus, the geographic patterns of dispersal trait variation that we observed likely reflect responses to past selection by the distribution, abundance, and quality of habitat, strong plasticity in dispersal traits, and the effects dispersal itself has in shaping local adaptation by driving gene flow among populations.
PHARMacy‐based interdisciplinary program for patients with Chronic Heart Failure (PHARM‐CHF): rationale and design of a randomized controlled trial, and results of the pilot study
Authors: Laufs Ulrich , Griese‐Mammen Nina , Krueger Katrin , Wachter Angelika , Anker Stefan D. , Koehler Friedrich , Rettig‐Ewen Volker , Botermann Lea , Strauch Dorothea , Trenk Dietmar , Böhm Michael , Schulz Martin
Published: May 2018

We report the rationale and design of a community PHARMacy‐based prospective randomized controlled interdisciplinary study for ambulatory patients with Chronic Heart Failure (PHARM‐CHF) and results of its pilot study. The pilot study randomized 50 patients to a pharmacy‐based intervention or usual care for 12 months. It demonstrated the feasibility of the design and showed reduced systolic blood pressure in the intervention group as indicator for improved medication adherence. The main study will randomize patients ≥60 years on stable pharmacotherapy including at least one diuretic and a history of heart failure hospitalization within 12 months. The intervention group will receive a medication review at baseline followed by regular dose dispensing of the medication, counselling regarding medication use and symptoms of heart failure. The control patients are unknown to the pharmacy and receive usual care. The primary efficacy endpoint is medication adherence, pre‐specified as a significant difference of the proportion of days covered between the intervention and control group within 365 days following randomization using pharmacy claims data for three CHF medications (angiotensin‐converting enzyme inhibitors or angiotensin receptor blockers, beta‐blockers, and mineralocorticoid receptor antagonists). The primary composite safety endpoint is days lost due to blindly adjudicated unplanned cardiovascular hospitalizations or death. Overall, 248 patients shall be randomized. The minimum follow‐up is 12 months with an expected mean of 24 months. Based on the feasibility demonstrated in the pilot study, the randomized PHARM‐CHF trial will test whether an interdisciplinary pharmacy‐based intervention can safely improve medication adherence and will estimate the potential impact on clinical endpoints.

ClinicalTrials.gov Identifier: NCT01692119.
Giving an Odor to Carbon Monoxide: Malodorogenic Sensing of Carbon Monoxide via [IrCl(cod)(NHC)] Complexes
Authors: Bergmann Marvin , Plenio Herbert
Published: May 2018

The indirect detection of CO by using impregnated paper strips is reported. The ligand‐substitution reaction of cod by CO in an organometallic complex leads to the liberation of 1,5‐cyclooctadiene (cod), which can be smelled by the human olfactory system with very high sensitivity. Azolium salts tagged with methoxy polyethylene glycols (MeOPEG; 136, 750, and 2000 g/mol) were converted to the respective [IrCl(cod)(MeOPEG‐NHC)] complexes (NHC = N‐heterocyclic carbene). On reaction with CO, [IrCl(CO)2(MeOPEG‐NHC)] and 1,5‐cyclooctadiene are rapidly formed in virtually quantitative yield. Paper strips were coated with a thin film (1–10 µm) of an [IrCl(cod)(MeOPEG‐NHC)] complex. Exposure of the paper to low concentrations of CO (100 ppm) leads to rapid evolution of the strongly smelling olefin.
Main‐Group‐Metal and Transition‐Metal Complexes Containing Fluorinated β‐Diketiminate Ligands
Authors: Huse Kevin , Wölper Christoph , Schulz Stephan
Published: May 2018

The synthesis of fluorinated β‐diketimine LH 1 (L = HC[C(CF3)NC6F5]2) and its reactions with main‐group‐metal and transition‐metal complexes, yielding LAlMe2 4, LZnEt 5, LCu(C6D6) 6 and LCuCO 7, is reported. 1–7 were characterized by IR and NMR spectroscopy (1H, 13C, 19F), elemental analysis and single‐crystal X‐ray diffraction. The C6F5 substituents strongly reduce the π‐back‐bonding capacity of the β‐diketiminate ligand as was shown for 7 by IR spectroscopy.
Ring‐Junction‐Substituted Polyhydroxylated Pyrrolizidines and Indolizidines from Ketonitrone Cycloadditions
Authors: Lieou Kui Evelyn , Kanazawa Alice , Behr Jean‐Bernard , Py Sandrine
Published: May 2018

A 1,3‐dipolar cycloaddition reaction of carbohydrate‐derived five‐membered cyclic ketonitrones with alkynes and alkenes was developed as an efficient and regioselective process to access highly functionalised isoxazolines and isoxazolidines bearing a quaternary centre α to the nitrogen atom. The latter compounds were used as intermediates for the synthesis of unprecedented ring‐junction‐substituted polyhydroxylated pyrrolizidines and indolizidines. These compounds were evaluated against a panel of glycosidases, and showed moderate but selective inhibition of α‐glucosidases.
Renewable Self‐Blowing Non‐Isocyanate Polyurethane Foams from Lysine and Sorbitol
Authors: Clark James H. , Farmer Thomas J. , Ingram Ian D. V. , Lie Yann , North Michael
Published: May 2018

Copolymerisation of a sorbitol‐derived bis‐carbonate with simple diamines, including cadaverine that was sustainably produced from lysine, under solvent‐free conditions was shown to produce rigid foams. Thermogravimetric analysis carried out in tandem with infrared spectroscopy of the released gases confirmed that the foaming agent was carbon dioxide produced during the polymerisation process itself. Such a bio‐based foam, being made under mild conditions from stable, benign precursors, with no toxic isocyanates, has great potential application for both thermal insulation and packaging.
Tuning in emotionally: Associations of cultural exposure with distal and proximal emotional fit in acculturating youth
Authors: Jasini Alba , De Leersnyder Jozefien , Phalet Karen , Mesquita Batja
Published: May 2018

The more immigrant minorities are exposed to the majority culture, the more their emotional pattern fits that of majority culture members—a phenomenon termed emotional acculturation. To assess emotional fit, earlier studies compared minorities’ emotional experience with that of separate samples of “distant” majority members in their country of residence. We added “proximal” fit with the emotional experience of majority members in their social environment. Drawing on large random samples of immigrant minority and majority youth in Belgian high schools (N = 2,543), our study aimed (i) to test majority culture exposure and contact as predictors of emotional fit and (ii) to distinguish emotional fit with distal and proximal variants of majority culture. Minorities’ majority culture exposure predicted both distal and proximal emotional fit. In addition, contact with majority peers better predicted proximal fit. Our findings suggest that emotional acculturation is socially grounded in interactions with proximal majority members.
The Interpolation Evolution Method for damage localization in structures under seismic excitation
Authors: Iacovino C. , Ditommaso R. , Ponzo F.C. , Limongelli M.P.
Published: May 2018

In the aftermath of an earthquake, data acquired by a monitoring system can be used to identify possible damage that occurred in the structure by using algorithms to estimate proper damage features. In this paper, a new method is proposed for damage localization in beam‐like structures under seismic excitation. The proposed algorithm, named the Interpolation Evolution Method (IEM), is based on the combination of two existing methods: the Interpolation Method and the Curvature Evolution Method. Only responses recorded in story accelerations are required to estimate the damage feature with the combined IEM approach. This method does not require a priori knowledge of a “signature” of the structure because it exploits responses recorded during a single strong motion event. Herein, the IEM is applied to case studies of 2 reinforced concrete frames excited by several different ground motions, simulated using nonlinear finite element models and recorded during experimental tests carried out on a shaking table at the University of California, San Diego (USA) and at the University of Basilicata (Italy).
The advantages of linear concentration–response curves for in vitro bioassays with environmental samples
Authors: Escher Beate I. , Neale Peta A. , Villeneuve Daniel L.
Published: May 2018

In vitro assays and high-throughput screening (HTS) tools are increasingly being employed as replacements for animal testing, but most concentration–response curves are still evaluated with models developed for animal testing. We argue that application of in vitro assays, particularly reporter gene assays, to environmental samples can benefit from a different approach to concentration–response modeling. First, cytotoxicity often occurs at higher concentrations, especially for weakly acting compounds and in complex environmental mixtures with many components. In these cases, specific effects can be masked by cytotoxicity. Second, for many HTS assays, low effect levels can be precisely quantified because of the low variability of controls in cell-based assays and the opportunity to run many concentrations and replicates when using high-density well-plate formats (e.g., 384 or more wells per plate). Hence, we recommend focusing concentration–response modeling on the lower portion of the concentration–response curve, which is approximately linear. Effect concentrations derived from low–effect level linear concentration–response models facilitate simple derivation of relative effect potencies and the correct application of mixture toxicity models in the calculation of bioanalytical equivalent concentrations. Environ Toxicol Chem 2018;37:2273–2280. © 2018 SETAC

Abstract

Linear concentration–response curves allow simple description of low-dose effects yet rigorous derivation of bioanalytical equivalent concentrations.
Bioaccumulation and effects of dietary exposure to the alternative flame retardant, bis(2-ethylhexyl) tetrabromophthalate (TBPH), in the Atlantic killifish, Fundulus heteroclitus
Authors: Nacci Diane , Clark Bryan , La Guardia Mark J. , Miller Ken , Champlin Denise , Kirby Ian , Bertrand Ashley , Jayaraman Saro
Published: May 2018

Bis(2-ethylhexyl) tetrabromophthalate (TBPH), a high production volume flame retardant chemical used as a replacement for banned flame retardants, has been detected in media and human and wildlife tissues globally. We describe bioaccumulation and biological effects from dietary exposure of TBPH to an estuarine fish, Atlantic killifish, Fundulus heteroclitus. Briefly, adult fish were fed carrier control or chemically amended diets for 28 d, followed by 14 d of control diet feeding. Diets were amended with TBPH (TBPH_LO diet, 139 μg/g dry wt, or TBPH_HI diet, 4360 μg/g dry wt) or a polychlorinated biphenyl congener (PCB153 diet, 13 μg/g dry wt), which was included as a positive control for bioaccumulation. Although bioaccumulation of either chemical correlated with fish size, only a small proportion of the TBPH offered (<0.5% total TBPH) had bioaccumulated into TBPH-treated fish by 28 d. In contrast, 24.5% of the PCB153 offered was accounted for in 28-d PCB-treated fish. Although 28-d bioaccumulated concentrations of TBPH differed by sex and treatment, sexes did not differ in their rates of TBPH bioaccumulation, and the time to achieve 50% of 28 d concentration (T1/2) was estimated to be 13 d. Depuration rates of TBPH did not differ by sex or treatment, and the time after exposure to achieve T1/2 was estimated to be 22 d. Independent of treatment, male fish grew faster than female fish, but for both sexes reproductive condition (gonadal somatic index) declined unexpectedly over the experimental period. Across treatments, only the TBPH_LO treatment affected growth, reducing male but increasing female growth rates by small amounts relative to respective controls. In summary, our study used very high concentrations of dietary TBPH to contaminate fish tissues above the highest levels reported to date in wild biota, yet we observed few adverse biological effects. Environ Toxicol Chem 2018;37:2350–2360. © 2018 SETAC. This article is a US government work and, as such, is in the public domain in the United States of America.
Enabling green computing in cloud environments: Network virtualization approach toward 5G support
Authors: Verma Jitendra Kumar , Kumar Sushil , Kaiwartya Omprakash , Cao Yue , Lloret Jaime , Katti C. P. , Kharel Rupak
Published: May 2018

Virtualization technology has revolutionized the mobile network and widely used in fifth‐generation innovation. It is a way of computing that allows dynamic leasing of server capabilities in the form of services like Software as a Service (SaaS), Platform as a Service (PaaS), and Infrastructure as a Service (IaaS). The proliferation of these services among the users led to the establishment of large‐scale cloud data centers that consume an enormous amount of electrical energy and results into high metered bill cost and carbon footprint. In this paper, we propose three heuristic models, namely, median migration time, smallest void detection, and maximum fill technique, that can reduce energy consumption with minimal variation in service‐level agreements negotiated. Specifically, we derive the cost of running cloud data center, cost optimization problem, and resource utilization optimization problem. Power consumption model is developed for cloud computing environment focusing on linear relationship between power consumption and resource utilization. A virtual machine (VM) migration technique is considered, focusing on synchronization‐oriented shorter stop‐and‐copy phase. The complete operational steps as algorithms are developed for energy‐aware heuristic models including median migration time, smallest void detection, and maximum fill technique. To evaluate the proposed heuristic models, we conduct experimentations using PlanetLab server data often in ten days and synthetic workload data collected randomly from the similar number of VMs employed in PlanetLab servers. Through evaluation process, we deduce that the proposed approaches can significantly reduce the energy consumption, total VM migration, and host shutdown while maintaining high system performance.
A novel sodium carboxymethyl ellulose/aluminium citrate gel for extinguishing spontaneous fire in coal mines
Authors: Zhou Chunshan , Tang Yibo
Published: May 2018

Spontaneous combustion of coal is one of the main disasters affecting safe production in mines. A sodium carboxymethyl cellulose/aluminium citrate gel for prevention and extinguishing of mine fires was prepared. Based on a temperature‐controlled experiment, the authors studied the influences of the gel on indicator gases generated in the spontaneous combustion of coal, crossing point temperature, and activation energy. The results showed that the crossing point temperature of coal samples treated by the gel increased by more than 13.9°C and the activation energy rose by 7.17 to 16.34%. Moreover, the indicator gases, such as CO and C2H4 generated in the oxidation, decreased significantly. After treatment with the gel, the weight loss rate of the coal samples was reduced, and less energy was released. By using the self‐developed test platform (coal capacity of 2 m3), the spontaneous combustion of coal on the roof of a roadway was simulated, and the carboxymethyl cellulose/aluminium citrate gel was used for fire extinguishing. After injecting the gel, the temperature in the furnace rapidly decreased, and the concentration of O2 remained at less than 3%, without showing any after‐combustion effects.