bluuebunny/crossref_metadata_2025_split huggingface dataset:
Quantifying model structural error: Efficient Bayesian calibration of a regional groundwater flow model using surrogates and a data‐driven error model
Authors: Xu Tianfang , Valocchi Albert J. , Ye Ming , Liang Feng 
Published: May 2017

AbstractGroundwater model structural error is ubiquitous, due to simplification and/or misrepresentation of real aquifer systems. During model calibration, the basic hydrogeological parameters may be adjusted to compensate for structural error. This may result in biased predictions when such calibrated models are used to forecast aquifer responses to new forcing. We investigate the impact of model structural error on calibration and prediction of a real‐world groundwater flow model, using a Bayesian method with a data‐driven error model to explicitly account for model structural error. The error‐explicit Bayesian method jointly infers model parameters and structural error and thereby reduces parameter compensation. In this study, Bayesian inference is facilitated using high performance computing and fast surrogate models (based on machine learning techniques) as a substitute for the computationally expensive groundwater model. We demonstrate that with explicit treatment of model structural error, the Bayesian method yields parameter posterior distributions that are substantially different from those derived using classical Bayesian calibration that does not account for model structural error. We also found that the error‐explicit Bayesian method gives significantly more accurate prediction along with reasonable credible intervals. Finally, through variance decomposition, we provide a comprehensive assessment of prediction uncertainty contributed from parameter, model structure, and measurement uncertainty. The results suggest that the error‐explicit Bayesian approach provides a solution to real‐world modeling applications for which data support the presence of model structural error, yet model deficiency cannot be specifically identified or corrected.
The effect of sampling effort on estimates of methane ebullition from peat
Authors: Ramirez Jorge A. , Baird Andy J. , Coulthard Tom J. 
Published: May 2017

AbstractWe investigated the effect of sample size and sampling duration on methane bubble flux (ebullition) estimates from peat using a computer model. A field scale (10 m), seasonal (>100 days) simulation of ebullition from a two‐dimensional (2‐D) structurally varying peat profile was modeled at fine spatial resolution (1 mm × 1 mm). The spatial and temporal scale of this simulation was possible because of the computational efficiency of the reduced‐complexity approach that was implemented, and patterns of simulated ebullition were consistent with those found in the field and laboratory. The simulated ebullition from the peat profile suggested that decreases in peat porosity—which cause increases in gas storage—produce ebullition that becomes increasingly patchy in space and erratic in time. By applying different amounts of spatial and temporal sampling effort, it was possible to determine the uncertainty in ebullition estimates from the peatland. The results suggest that traditional methods to measure ebullition can equally overestimate and underestimate flux by 20% and large ebullition events can lead to large overestimations of flux when sampling effort is low. Our findings support those of field studies, and we recommend that ebullition should be measured frequently (hourly to daily) and at many locations (n > 14).
Supramolecular Interfacial Polymerization: A Controllable Method of Fabricating Supramolecular Polymeric Materials
Authors: Qin Bo , Zhang Shuai , Song Qiao , Huang Zehuan , Xu Jiang‐Fei , Zhang Xi 
Published: May 2017

AbstractA new method of supramolecular polymerization at the water–oil interface is developed. As a demonstration, an oil‐soluble supramonomer containing two thiol end groups linked by two ureidopyrimidinone units and a water‐soluble monomer bearing two maleimide end groups are employed. Supramolecular interfacial polymerization can be implemented by a thiol–maleimide click reaction at the water–chloroform interface to obtain supramolecular polymeric films. The glass transition temperature of such supramolecular polymers can be well‐tuned by simply changing the polymerization time and temperature. It is highly anticipated that this work will provide a facile and general approach to realize control over supramolecular polymerization by transferring the preparation of supramolecular polymers from solutions to water–oil interfaces and construct supramolecular materials with well‐defined properties.
Exonuclease and Nicking Endonuclease‐Assisted Amplified Electrochemical Detection of Coralyne
Authors: Wang Jue , Yu Jing , Zhou Xiaoyu , Miao Peng 
Published: May 2017

AbstractBased on the catalysis of exonuclease I (Exo I) and nicking endonuclease (NEase), a novel electrochemical biosensor for the detection of coralyne is fabricated in this work. Specifically, DNA probe 1 can be protected from Exo I‐catalyzed digestion upon interacting with coralyne, the most representative homo‐adenine binding molecule. Subsequently, DNA probe 1 can further hybridize with a pendant sequence on top of the DNA tetrahedron, which is previously modified on the gold electrode surface. As the formed duplex contains the recognition site of Nb.BssSI, a type of NEase, the pendant sequence is thus cleaved, releasing the electrochemical probe on the 5’‐terminus from the electrode surface. DNA probe 1 is also released, which could then initiate the subsequent cycles of NEase‐catalyzed cleavage and amplify the declined electrochemical signals. We can determine coralyne in a linear range from 0.1 to 100 nM with the detection limit of 0.07 nM by using the proposed method. Experiments in real samples also demonstrate good results, showing excellent practical utility of this method. Moreover, it could be extended to assay other analytes by modifying certain DNA sequences.
Superior Thermostability, Good Detonation Properties, Insensitivity, and the Effect on the Thermal Decomposition of Ammonium Perchlorate for a New Solvent‐Free 3D Energetic PbII‐MOF
Authors: Yang Qi , Yang Guoli , Zhang Wendou , Zhang Sheng , Yang Zhaohui , Xie Gang , Wei Qing , Chen Sanping , Gao Shengli 
Published: May 2017

AbstractA new solvent‐free energetic MOF, [Pb(HBTI)]n (1) (H3BTI=4,5‐bis(1H‐tetrazole)‐1H‐imidazole), has been synthesized under hydrothermal and acidic conditions. It was characterized by elemental analysis, IR, thermogravimetric, differential scanning calorimetry (DSC) and SEM. Single crystal X‐ray diffraction analysis revealed that 1 features a rigid 3D framework architecture free of solvent molecules. Thermal analysis demonstrated that the thermostability of 1 was up to 325 °C. Non‐isothermal kinetic and apparent thermodynamic parameters of exothermic decomposition process of 1 were determined by Kissinger's and Ozawa's methods. Through oxygen‐bomb combustion calorimetry, the standard molar enthalpy of formation of 1 was determined. The calculated detonation properties (heat of detonation, detonation velocity and detonation pressure) and sensitivity tests of 1 were carried out. In addition, 1 was explored as combustion promoter to accelerate the thermal decompositions of ammonium perchlorate (AP) by differential scanning calorimetry. Experimental results indicated that 1 possesses potential application prospects in the field of explosives and propellants.
Nucleic Acid Templated Reactions for Chemical Biology
Authors: Di Pisa Margherita , Seitz Oliver 
Published: May 2017

AbstractNucleic acid directed bioorthogonal reactions offer the fascinating opportunity to unveil and redirect a plethora of intracellular mechanisms. Nano‐ to picomolar amounts of specific RNA molecules serve as templates and catalyze the selective formation of molecules that 1) exert biological effects, or 2) provide measurable signals for RNA detection. Turnover of reactants on the template is a valuable asset when concentrations of RNA templates are low. The idea is to use RNA‐templated reactions to fully control the biodistribution of drugs and to push the detection limits of DNA or RNA analytes to extraordinary sensitivities. Herein we review recent and instructive examples of conditional synthesis or release of compounds for in cellulo protein interference and intracellular nucleic acid imaging.
Non‐Conjugated Polymer as an Efficient Dopant‐Free Hole‐Transporting Material for Perovskite Solar Cells
Authors: Xu Yachao , Bu Tongle , Li Meijin , Qin Tianshi , Yin Chengrong , Wang Nanna , Li Renzhi , Zhong Jie , Li Hai , Peng Yong , Wang Jianpu , Xie Linghai , Huang Wei 
Published: May 2017

AbstractA new non‐conjugated polymer (PVCz‐OMeDAD) with good solution processability was developed to serve as an efficient dopant‐free hole‐transporting material (HTM) for perovskite solar cells (PSCs). PVCz‐OMeDAD was simply prepared by the free‐radical polymerization of vinyl monomers, which were synthesized from low‐cost raw materials through three high‐yield synthesis steps. The combination of the flexible non‐conjugated polyvinyl main chain and hole‐transporting methoxydiphenylamine‐substituted carbazole side chains endowed PVCz‐OMeDAD with excellent film‐forming ability, a suitable energy level, and high hole mobility. As a result, by using an ultra‐thin (≈30 nm) PVCz‐OMeDAD film as cost‐effective dopant‐free polymer HTM, the conventional n–i–p‐type PSCs demonstrated a power conversion efficiency (PCE) up to 16.09 %, suggesting the great potential of the polymer film for future low‐cost, large‐scale, flexible PSCs applications.
Generation and characterization of a conditional allele of Interferon Regulatory Factor 6
Authors: Smith Arianna L. , Kousa Youssef A. , Kinoshita Akira , Fodor Kate , Yang Baoli , Schutte Brian C. 
Published: May 2017

SummaryInterferon Regulatory Factor 6 (IRF6) is a critical regulator of differentiation, proliferation, and migration of keratinocytes. Mutations in IRF6 cause two autosomal dominant disorders characterized by cleft lip with or without cleft palate. In addition, DNA variation in IRF6 confers significant risk for non‐syndromic cleft lip and palate. IRF6 is also implicated in adult onset development and disease processes, including mammary gland development and squamous cell carcinoma. Mice homozygous for a null allele of Irf6 die shortly after birth due to severe skin, limb, and craniofacial defects, thus impeding the study of gene function after birth. To circumvent this, a conditional allele of Irf6 was generated. To validate the functionality of the conditional allele, we used three “deleter” Cre strains: Gdf9‐Cre, CAG‐Cre, and Ella‐Cre. When Cre expression was driven by the Gdf9‐Cre or CAG‐Cre transgenes, 100% recombination was observed as indicated by DNA genotyping and phenotyping. In contrast, use of the Ella‐Cre transgenic line resulted in incomplete recombination, despite expression at the one‐cell stage. In sum, we generated a novel tool to delete Irf6 in a tissue specific fashion, allowing for study of gene function past perinatal stages. However, recombination efficiency of this allele was dictated by the Cre‐driver used.
A randomized controlled trial of The Body Project: More Than Muscles for men with body dissatisfaction
Authors: Brown Tiffany A. , Forney K. Jean , Pinner Dennis , Keel Pamela K. 
Published: May 2017

AbstractObjectivePressures for men to conform to a lean, muscular ideal have, in part, contributed to eating disorder and muscle dysmorphia symptoms, yet few programs have been developed and empirically evaluated to help men. This study investigated the acceptability and efficacy of a cognitive dissonance‐based (DB) intervention in reducing eating disorder and muscle dysmorphia risk factors in men with body dissatisfaction.MethodMen were randomized to a two‐session DB intervention (n = 52) or a waitlist control condition (n = 60). Participants completed validated measures assessing eating disorder risk factors preintervention, postintervention, and at 1‐month follow‐up.ResultsProgram ratings indicated high acceptability. The DB condition demonstrated greater decreases in body‐ideal internalization, dietary restraint, bulimic symptoms, drive for muscularity, and muscle dysmorphia symptoms compared with controls (p values <  .02; between‐condition Cohen's d = .30–1.11) from pre‐ to postintervention. At one‐month follow‐up, the DB condition demonstrated significantly lower scores for all variables (p values <  .03; between‐condition d = .29–1.16). Body‐ideal internalization mediated intervention outcomes on bulimic and muscle dysmorphia symptoms.DiscussionResults support the acceptability and efficacy of The Body Project: More Than Muscles up to 1‐month postintervention and should be examined against active control conditions.
Metabolomic analysis for the study of maturation in pediatrics: Effect of confounding factors in a pilot study
Authors: Blanco María Encarnación , González Oskar , Albóniga Oihane Elena , Alonso María Luz , Alonso Rosa María 
Published: May 2017

AbstractA pilot study for the investigation of the maturation grade of children has been carried out using plasma samples already analyzed in a previous pharmacokinetic study. By using a meticulous data treatment, possible confounding factors that may hinder the obtained results were identified. By doing so, it was possible to obtain enough evidence to support the feasibility of performing a larger study eluding some unwanted variability and minimizing not only the number of subjects involved but also the time and money spent on the study. In the pilot study the metabolic profiles obtained using UHPLC‐TOF‐MS technique of plasma samples from 14 newborn piglets (<5 days) were compared with the plasma profiles of 16 infant piglets (8 weeks). The type of anaesthesia administered, gender, vein or artery of blood extraction and time of sampling were studied as possible confounding factors. Unsupervised analysis by principal component analysis (PCA) clearly differentiated between neonates and children. During the data treatment and the statistical analysis, the effect of confounding factors such as the anaesthetic regimen was identified and removed, while the effect of the rest of studied factors was not considered relevant, and the discrimination between the two groups based on the age was maintained. This allowed extracting relevant conclusions for a future study design while avoiding the unnecessary sacrifice of animals. Furthermore, the results obtained demonstrate the utility of metabolomics in the discovery of novel putative plasma biomarkers such as carnitines that can be correlated with the maturation state of paediatric patients.
Are exposure predictions, used for the prioritization of pharmaceuticals in the environment, fit for purpose?
Authors: Burns Emily E. , Thomas-Oates Jane , Kolpin Dana W. , Furlong Edward T. , Boxall Alistair B.A 
Published: May 2017

Abstract

Prioritization methodologies are often used for identifying those pharmaceuticals that pose the greatest risk to the natural environment and to focus laboratory testing or environmental monitoring toward pharmaceuticals of greatest concern. Risk-based prioritization approaches, employing models to derive exposure concentrations, are commonly used, but the reliability of these models is unclear. The present study evaluated the accuracy of exposure models commonly used for pharmaceutical prioritization. Targeted monitoring was conducted for 95 pharmaceuticals in the Rivers Foss and Ouse in the City of York (UK). Predicted environmental concentration (PEC) ranges were estimated based on localized prescription, hydrological data, reported metabolism, and wastewater treatment plant (WWTP) removal rates, and were compared with measured environmental concentrations (MECs). For the River Foss, PECs, obtained using highest metabolism and lowest WWTP removal, were similar to MECs. In contrast, this trend was not observed for the River Ouse, possibly because of pharmaceutical inputs unaccounted for by our modeling. Pharmaceuticals were ranked by risk based on either MECs or PECs. With 2 exceptions (dextromethorphan and diphenhydramine), risk ranking based on both MECs and PECs produced similar results in the River Foss. Overall, these findings indicate that PECs may well be appropriate for prioritization of pharmaceuticals in the environment when robust and local data on the system of interest are available and reflective of most source inputs. Environ Toxicol Chem 2017;36:2823–2832. © 2017 SETAC
Improved outcomes with oral tongue squamous cell carcinoma in Finland
Authors: Mroueh Rayan , Haapaniemi Aaro , Grénman Reidar , Laranne Jussi , Pukkila Matti , Almangush Alhadi , Salo Tuula , Mäkitie Antti 
Published: May 2017

ABSTRACTBackgroundIncidence rates for oral tongue squamous cell carcinoma (SCC) are steadily rising worldwide.MethodsAll patients diagnosed with primary oral tongue SCC at the 5 university hospitals in Finland from 2005 to 2009 were studied. The mean follow‐up time was 43 months (median, 54 months; range, 0–111 months).ResultsThree hundred sixty patients with primary oral tongue SCC were identified. Treatment with curative intent was provided for 328 patients (91%). The 5‐year disease‐specific survival (DSS) rates were as follows: stage I 87%; stage II 73%; stage III 69%; and stage IV 51%. The 5‐year recurrence‐free survival in general has improved from 47% in our previous published series (1995–1999) to 65% in the current series (p < .001).ConclusionThe outcome of oral tongue SCC has significantly improved in Finland. However, the relatively high number of disease recurrences in patients with stage I and II disease, when compared with patients with stage III and IV disease, calls for an investigation of new treatment approaches. © 2017 Wiley Periodicals, Inc. Head Neck 39: 1306–1312, 2017
Multigrade kindergarten classrooms and children's academic achievement, executive function, and socioemotional development
Authors: Ansari Arya 
Published: May 2017

AbstractUsing data from the Early Childhood Longitudinal Study Kindergarten Class of 2010–2011 (n = 11,000), this study examined the developmental outcomes of 5‐year‐old children in multigrade classrooms (combined prekindergarten and kindergarten classrooms serving 3‐, 4‐, and 5‐year‐olds) compared with those of 5‐year‐olds attending kindergarten‐only classrooms serving primarily 5‐year‐olds. Results from regression and propensity score analyses revealed that 5‐year‐old children who attended multigrade classrooms with prekindergarteners made smaller gains in math and literacy skills and demonstrated less optimal executive function at the end of the school year than children who attended kindergarten‐only classrooms. Classroom‐level factors largely explained the differences in children's academic achievement but did not consistently explain differences in their executive functioning. No consistent differences emerged for children's social‐behavioral development.Highlights

This paper examines the implications of multigrade kindergarten classrooms for 5‐year‐olds' school success and the mechanisms through which these classrooms affect children.
Five‐year‐olds who attended multigrade classrooms demonstrate smaller gains in academics and exhibit less optimal executive function, which was partially explained by classroom‐level factors.
When possible, the implementation of multigrade kindergarten classrooms may need to be re‐evaluated.
Mechanisms leading to misattribution errors and cooperative knowledge acquisition
Authors: Nada Tetsuya , Maruno Shun'ichi 
Published: May 2017

AbstractThis study sought to clarify the process of knowledge acquisition by examining why people tend to misattribute others' activities as their own after having interacted with them. In Study 1, an experiment was conducted with 4‐year‐old children allocated to 2 groups: one group of children interacted with an adult, and the other group interacted with a peer. The latter group was further divided into 2 subgroups on the basis of the strength of children's friendships (high intimacy vs. low intimacy). Children in the low intimacy condition demonstrated more misattributions and greater knowledge acquisition. Study 2 focused on interactions and revealed that knowledge acquisition was influenced by the nature of children's interactions, which depended on the strength of their friendships. Those in the low intimacy condition (i.e., weaker friendships) provided their peers with appropriate support sufficient to complete a task but did not unilaterally complete tasks for their peers. These results suggest that misattribution occurs when individuals actively participate in interactions with others, and that new knowledge is acquired as they internalize the knowledge of others.HighlightsThis paper examined the role of “error bias” (a tendency to mistakenly attribute others' activities to oneself more often than attributing one's own activities to others) in knowledge acquisition.Error bias occurred in child‐child pairs with low intimacy more often than in adult‐child pairs, as the level of intimacy leads to differences in attitudes to taking part in interactions.The findings suggest that although intimacy is useful for starting active interactions with others, meaningful interactions that lead to knowledge acquisition are developed through an individual's recognition of appropriate ways of interacting with others.
Initial experiences with a new design for a preattached intravenous port device
Authors: Wu Ching‐Yang , Fu Jui‐Ying , Wu Ching‐Feng , Cheng Chia‐Hui , Liu Yen‐Ting , Ko Po‐Jen , Liu Yun‐Hen , Chu Yen 
Published: May 2017

AbstractAll available conventional ports share a common design, including catheter, locking nut, and port body, and all share two sites of structural weakness. One site is the junction between the locking nut and the proximal end of the catheter. The other site is the catheter fixation site between the locking nut and the protruding stud of the connecting tube. To overcome these shortcomings, we designed a new type of intravenous port which combines the connecting tube into one piece. The aims of this study were to test the mechanical characteristics of the new design and assess its safety in animal study. The prototype of the preattached port was manufactured from biocompatible materials, including PEEK, silicone and polyurethane. All components were assembled with biocompatible glue and mechanical and safety tests were performed to determine the mechanical strength, and tissue reaction of surrounding soft tissue and entry vessels. The mechanical tests showed the new design would not lead to catheter fracture in the oscillation test. The traction test showed significant peak load (18.75 ± 3.29 vs. 26.61 ± 1.75 N; p = 0.036) because of the difference in catheter extension capacity (26.57 ± 4.28 vs. 47.93 ± 2.45 mm; p = 0.012). Significantly smaller endurable injection pressure was identified in the prototype. (90 ± 20 vs. 177.5± 9.48 psi; p = 0.01) The safety test showed good tolerance in beagle dogs and led to no intravascular thrombus and minimal reaction in surrounding tissues. The new prototype preattached port showed good mechanical strength and overcame two potential structural weakness points. The integrated fixation design not only reduced the dimensions of the port device but also provided a greater injection area compared to current designs. It did not cause intravascular thrombosis and produced minimal tissue reaction in surrounding soft tissue, as identified by autopsy. The new design of the fixation device could serve as the basis for the next generation of intravenous ports. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 106B: 1017–1027, 2018.