bluuebunny/crossref_metadata_2025_split huggingface dataset:
Investigating code quality tools in the context of software engineering education
Authors: Silva Danilo , Nunes Ingrid , Terra Ricardo 
Published: February 2017

ABSTRACTA key issue involved with software engineering education consists of how to guarantee that adequate software engineering principles are being followed at the code level, thus reinforcing that students produce high‐quality code. Reviewing and grading student projects to verify whether they followed such principles is a time‐consuming task, since this typically involves manual code inspection. In this paper, we exploit code quality tools and metrics to automatically assess student projects with respect to methods with many responsibilities (i.e., where the Extract Method refactoring should be applied), and evaluate their effectiveness. We conducted a study using two sets of student projects, developed in two academic semesters. Our results indicate that, to reduce the effort required to grade projects, two traditional code metrics, namely method lines of code and number of statements, perform best, and other metrics can be selected according to the system being implemented. © 2016 Wiley Periodicals, Inc. Comput Appl Eng Educ 25:230–241, 2017; View this article online at wileyonlinelibrary.com/journal/cae; DOI 10.1002/cae.21793
Terminal‐Alkyne‐Induced Decomposition of a Phosphine‐Free Ruthenium Alkylidene Catalyst
Authors: Gierada Maciej , Czeluśniak Izabela , Handzlik Jarosław 
Published: February 2017

AbstractThe transformations of the third‐generation Grubbs catalyst [RuCl2(=CHPh)(3‐Br‐py)2(H2IMes)] (py=pyridine, H2IMes=1,3‐bis(2,4,6‐trimethylphenyl)imidazolidin‐2‐ylidene) in the presence of a terminal alkyne (phenylacetylene) were studied theoretically. The ruthenium η3‐vinylcarbene complex is the most probable product of the reaction between the 14‐electron ruthenium alkylidene species and phenylacetylene. Its subsequent transformation into the ruthenium vinylidene complex and stilbene, both being experimentally observed earlier, is possible. The former is believed to be the active species catalyzing the dimerization of terminal alkynes. The calculated pathway also predicts the formation of [RuCl2(H2IMes)] species, which might initiate the cyclotrimerization of terminal alkynes or transform into the experimentally detected [RuCl2(3‐Br‐py)3(H2IMes)] complex. An alternative mechanism of the Grubbs catalyst decomposition through an intermediate Ru species having alkylidene and vinylidene ligands in the coordination sphere of ruthenium is also proposed.
Application of Ultrasound‐Assisted Supercritical Extraction to Soil Remediation
Authors: Castelo-Grande Teresa , Augusto Paulo A. , Estévez Angel M. , Barbosa Domingos 
Published: February 2017

AbstractThe coupling of ultrasound to supercritical extraction with carbon dioxide has been evaluated as a green remediation technique for soils contaminated with pesticides. The study used samples of soil spiked with atrazine, an organophosphate and contaminant of widespread use. The influence of the operating temperature and pressure on the extraction of atrazine was studied. The extraction of atrazine was enhanced with the use of ultrasound relative to the results obtained from conventional supercritical extraction. This study, operated in semi‐continuous mode, demonstrates the possibility of increasing the yield of supercritical extraction by coupling with ultrasound instead of adding co‐solvents, which is a greener alternative for removing contaminants such as pesticides from soil matrices.
Strong and Selective Halide Anion Binding by Neutral Halogen‐Bonding [2]Rotaxanes in Wet Organic Solvents
Authors: Lim Jason Y. C. , Bunchuay Thanthapatra , Beer Paul D. 
Published: February 2017

AbstractThe design and construction of neutral interlocked host molecules for anion recognition are rare. Using an active‐metal template approach, the preparation of a family of neutral halogen bonding (XB) rotaxanes containing two, three and four iodotriazole groups integrated into the macrocycle and axle components is achieved. In spite of the interlocked hosts’ neutrality, such rotaxane systems are capable of binding halide anions strongly and selectively in wet organic solvent mixtures. Importantly, halide‐binding strength and selectivity can be modulated by varying the number and position of the halogen bond donor iodotriazole groups within the interlocked cavity; the rotaxane containing the largest number of halogen bond donor groups exhibits the highest halide anion‐binding affinities. By varying the percentage of water content in the solvent, neutral XB donor‐mediated anion‐binding strength is also demonstrated to be highly sensitive to solvent polarity.
Silica Xerogel Obtained by Ultrashort Laser Irradiation of Tetraethyl Orthosilicate
Authors: Sansone Maria , De Bonis Angela , Galasso Agostino , Santagata Antonio , Teghil Roberto 
Published: January 2017

AbstractThe formation of an opaque solid foam was induced by the direct interaction between tetraethyl orthosilicate (TEOS) and an ultrashort femtosecond laser source(Nd:glass, 527 nm, 10 Hz, 250 fs). The product, which resulted to be a silica xerogel, was characterized by different techniques. In particular, information about the morphology was obtained by scanning and transmission electron microscopy (SEM and TEM), while the presence of different functional groups was studied through IR measurements. Since the properties of this kind of material can be improved by functionalizing it with metal nanoparticles, a palladium metal target was ablated in liquid TEOS. TEM images show that palladium was present in the form of nanoparticles and EDX measurements confirm the presence of the metal inside the silica network.
Evacuation response behaviour of occupants in a large theatre during a live performance
Authors: Galea E. R. , Deere S. J. , Hopkin C. G. , Xie H. 
Published: February 2017

SummaryThis paper presents the results of an unannounced theatre evacuation involving 1200 occupants. The evacuation took place towards the end of a live theatre performance in the Marlowe Theatre in Kent, UK. In particular, Response Phase behaviours are discussed, and response time data is presented. A significant finding of this work which is different to other reported work is that the occupant response time distribution, while following the typical log‐normal distribution is related to the geometrical positioning of the occupants relative to proximity to exit aisles and exits. Response time is found to increase relative to seat distance from the exit aisles and distance of the seat row to an exit. The identified trends in response time distribution will have a profound impact on the analysis of evacuation times and congestion levels determined using agent based evacuation models and so should be represented within these models. Based on these findings, a generalised methodology is proposed to distribute response time within a theatre for use in evacuation simulation applications. Further experimental analysis is required to determine whether these observations can be generalised and applied to other seated venues such as cinemas, music venues and sports arenas. Copyright © 2017 John Wiley & Sons, Ltd.
Pharmacokinetic Evaluation of para‐Aminosalicylic Acid Granules
Authors: Peloquin Charles A. , Henshaw Thomas L. , Huitt Gwen A. , Berning Shaun E. , Nitta Annette T. , James Gordon T. 
Published: February 2017

Study Objective. To determine the bioavailability and renal elimination of para‐aminosalicylic acid (PAS) and its inactive metabolite acetyl‐para‐aminosalicylic acid (AcPAS) from a new PAS formulation.Design. (a) Single‐dose pharmacokinetic study in healthy volunteers; (b) Day‐1 and day‐8 pharmacokinetic comparison in patients with multidrug‐resistant tuberculosis (MDR‐TB).Setting. Referral hospital that specializes in the treatment of mycobacterial infections.Patients. (a) Twelve healthy male and female volunteers recruited by the investigators. Eleven subjects (92%) completed the study; one subject could not maintain venous access and was removed from the study, (b) Six sequential male and female patients receiving multidrug treatment for advanced MDR‐TB. All patients completed the study.Interventions. (a) Volunteers received a single 4‐g dose of enteric‐coated PAS granules administered with food. Blood and urine samples were collected over 24 hours after the dose, (b) Patients received 4‐g doses of enteric‐coated PAS granules every 8 hours for 7 days as part of their treatment regimen. Blood samples were obtained at approximately 2,4, and 8 hours after the first dose on day 1 and the twenty‐second dose on day 8.Measurements and Main Results. Concentrations of PAS and AcPAS were determined using high‐performance liquid chromatography. The serum concentration‐time curves from volunteers and patients showed sustained PAS concentrations, in contrast to immediate‐release sodium PAS tablets. In the six patients with tuberculosis, day 8 concentrations were considerably higher than those on day 1, and all were sustained well above the PAS minimal inhibitory concentration for Mycobacterium tuberculosis.Conclusions. Para‐aminosalicylic acid granules produce adequate serum concentrations and appear to be safe.
Picenadol in a Large Multicenter Dental Pain Study
Authors: Goldstein David J. , Brunelle Rocco L. , George Richard E. , Cooper Stephen A. , Desjardins Paul J. , Gaston Gerald W. , Jeffers Gary E. , Gallegos L. Thomas , Reynolds Donald C. 
Published: February 2017

Study Objective. To estimate the analgesic dose of picenadol hydrochloride equal to codeine 60 mg in a dental pain model.Design. Randomized, double‐blind, parallel, dose‐response study.Setting. Four university‐based dental clinics.Patients. Four hundred eight adult patients with moderate or severe pain after extraction of one or more impacted molar teeth plus bone removal.Interventions. Patients received orally administered single doses of picenadol 15 and 30 mg, codeine phosphate 30 and 90 mg, or placebo.Methods. Single oral doses of picenadol 15 and 30 mg, an opioid agonist‐antagonist, were compared with codeine 30 and 90 mg and placebo in 408 patients with moderate or severe pain from third molar extraction in a randomized, double‐blind, parallel study. Assessments were performed for pain intensity, pain relief, and adverse events for up to 6 hours after drug administration.Main Results. Picenadol 30 mg and codeine 90 mg were more effective than placebo based on sum of pain intensity differences, total pain relief, peak pain relief, and duration of analgesia (p<0.05). Compared with placebo, the frequency of adverse events was highest for patients receiving codeine 90 mg (p<0.05). No patients discontinued due to adverse events, and all such events resolved spontaneously.Conclusions. Picenadol 22 mg was estimated to be equianalgesic to codeine 60 mg, and picenadol 30 mg was safe in this dental pain model.
Pharmacokinetic Evaluation of a New Oral Cyclosporine Formulation
Authors: Whipple Julianne K. , Lewis Kelly S. , Weitman Steven D. , Ausman Robert K. , Bourne David WA. , Andrews Walter , Adams Mark B. , Sasse Edward A. , Quebbeman Edward J. 
Published: February 2017

Study Objective. To compare the pharmacokinetics of a new oral cyclosporine preparation with those of cyclosporine solution diluted in Isocal and the intravenous formulation.Design. Randomized, crossover trial.Setting. Tertiary care referral center.Patients. Seven pediatric liver transplant recipients who were receiving oral cyclosporine as part of their immunosuppressive regimen. All patients completed the study.Interventions. Pharmacokinetic studies were performed with the intravenous and oral dosage forms. Patients received one dose of intravenous cyclosporine, and then were randomized to receive their usual oral cyclosporine dose incorporated into a chocolate wafer or mixed with Isocal. After a minimum of 3 days, the alternative preparation was administered. Serial cyclosporine blood samples were collected at predetermined intervals for 12 hours after the third dose for each regimen. Concentrations were determined by high‐performance liquid chromatography. The data for the three dosage forms were fit simultaneously with a two‐compartment model.Measurements and Main Results. No difference was seen in F, ka, Cmax, and Wax between the two oral cyclosporine preparations (p>0.05). No new rejection episodes occurred during the study period.Conclusions. We conclude there is no difference in the bioavailability of the oral solution and the chocolate formulation. We believe the new preparation may increase patient compliance and ensure administration of a complete dose compared with the currently marketed solution.
Development of organic solvent‐free micro‐/nano‐porous polymer scaffolds for musculoskeletal regeneration
Authors: Lin S. T. C. , Musson D. S. , Amirapu S. , Cornish J. , Bhattacharyya D. 
Published: February 2017

AbstractThe use of biomaterial scaffolds has been an enormous field of research in tissue engineering, where the aim is to use graft materials for assisting the human body in recovering lost functions. Currently, there are many ways biomaterial scaffolds can be fabricated; however, many of these techniques involve the use of toxic organic solvents during the process. As biocompatibility is one of the mandatory requirements in designing a successful scaffold, there is an interest in fabricating scaffolds that are completely organic solvent‐free. This paper describes the development and characterization of novel micro‐/nano‐fibrillar composites (MFC/NFC) that can produce scaffolds which are completely free from organic solvents. In this research, the cytocompatibility of these materials have been testedin vitrousing mouse osteoblast‐like cells and primary rat tenocytes, where cell numbers increase over the culture period, demonstrating the material viability. Gene expression analysis of primary rat tenocytes on MFC/NFC scaffolds demonstrate tenocytic behavior, and histology studies show an increase in cell formation on NFC scaffolds. This study establishes the potential of using the MFC/NFC technique to produce completely organic solvent‐free scaffolds capable of hosting musculoskeletal cells, in the hope of providing a graft material for non‐union skeletal fractures and rotator cuff repairs. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 105A: 1393–1404, 2017.
MRI compatibility of several early transition metal based alloys and its influencing factors
Authors: Zhou Da‐Bo , Wang Shao‐Gang , Wang Shao‐Ping , Ai Hong‐Jun , Xu Jian 
Published: February 2017

AbstractMagnetic resonance imaging (MRI) compatibility of three early transition metal (ETM) based alloys was assessed in vitro with agarose gel as a phantom, including Zr‐20Nb, near‐equiatomic (TiZrNbTa)90Mo10 and Nb‐60Ta‐2Zr, together with pure tantalum and L605 Co‐Cr alloy for comparison. The artifact extent in the MR image was quantitatively characterized according to the maximum area of 2D images and the total volume in reconstructed 3D images with a series of slices under acquisition by fast spin echo (FSE) sequence and gradient echo (GRE) sequence. It was indicated that the artifacts extent of L605 Co‐Cr alloy with a higher magnetic susceptibility (χv) was approximately 3‐fold greater than that of the ETM‐based alloys with χv in the range of 160‐250 ppm. In the ETM group, the MRI compatibility of the materials can be ranked in a sequence of Zr‐20Nb, pure tantalum, (TiZrNbTa)90Mo10 and Nb‐60Ta‐2Zr. In addition, using a rabbit cadaver with the implanted tube specimens as a model for ex vivo assessment, it was confirmed that the artifact severity of Nb‐60Ta‐2Zr alloy is significantly reduced in comparison with the L605 alloy. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part B: Appl Biomater, 106B: 377–385, 2018.
Numerical modeling of potassium‐doped polypyrrole/carbon nanotube graphene‐based cholesterol enzyme field effect transistor
Authors: Sharma Purnima Kumari , Dutta Jiten Chandra , Barik Md. Abdul , Sarma Manoj Kumar 
Published: January 2017

AbstractPotassium‐doped polypyrrole/carbon nanotube (K/PPy/CNT)–based graphene enzyme field‐effect transistor has been modeled for cholesterol detection. The device consists of boron‐doped p‐type graphene as substrate, nitrogen‐doped n‐type graphene as source and drain regions, high‐κ dielectric ZrO2 as gate insulator, and K/PPy/CNT composite as sensing membrane on the top of ZrO2 layer. The modeling is done using the enzymatic reactions of the enzyme cholesterol oxidase on cholesterol substrate, diffusion phenomena of the main substrate (ie, cholesterol) in phosphate buffer saline, acid/base reactions of the product (H2O2) in the phosphate buffer saline solution (pH = 7), and the pH detection properties of ion sensitive field effect transistor. The thickness of the enzyme layer here is in nanometer range, which is very less compared to other enzyme field‐effect transistors whose thickness is in micrometer range. The use of K‐doped CNT as sensing membrane has increased the sensitivity of the device at normal temperature and pH. As a result of this increased sensitivity, variations of the substrate and product concentrations are noticed even at nanometer range of the enzyme layer, which results in change in pH of the ion sensitive field effect transistor. A good fit is obtained between the modeling and experimental results.
Polymeric Delivery of siRNA against Integrin‐β1 (CD29) to Reduce Attachment and Migration of Breast Cancer Cells
Authors: Meenakshi Sundaram Daniel Nisakar , Kucharski Cezary , Parmar Manoj B. , KC Remant Bahadur , Uludağ Hasan 
Published: February 2017

Cell surface integrins, which play important roles in the survival, proliferation, migration, and invasion of cancer cells, are a viable target for treatment of metastatic breast cancer. This line of therapy still remains challenging due to the lack of proper identification and validation of effective targets as well as the lack of suitable therapeutic agents for treatment. The focus is on one such molecular target for this purpose, namely integrin‐β1, and effective lowering of integrin‐β1 levels on a breast cancer model (MDA‐MB‐231 cells) is achieved by delivering a dicer‐substrate short interfering RNA (siRNA) targeting integrin‐β1 with lipid‐modified low molecular weight polyethylenimine polymers. Reduction of integrin‐β1 levels leads to reduced adhesion of MDA‐MB‐231 cells to extracellular matrix component fibronectin as well as to human bone marrow cells. A reduced migration of the breast cancer cells is also observed after integrin‐β1 silencing in “scratch” and “transwell” migration assays. These results highlight the importance of integrin‐β1 for the migration of metastatic breast cancer cells by effectively silencing this target with a practical dose of siRNA.
image
Quinoxaline‐based D‐A conjugated polymers for organic solar cells: Probing the effect of quinoxaline side chains and fluorine substitution on the power conversion efficiency
Authors: Choi Suna , Park Gi Eun , Lee Dae Hee , Godumala Mallesham , Cho Min Ju , Choi Dong Hoon 
Published: February 2017

ABSTRACTWe describe the successful synthesis of four novel donor‐acceptor (D‐A) type copolymers, referred to as PQxBT, PQxFBT, TQxBT, and TQxFBT. The effects of using a fluorinated bithiophene (FBT) and varying the side‐chain moieties tethered to the quinoxaline (Qx) unit (electron‐withdrawing group in the polymer backbone) on the physical properties and photovoltaic performance were investigated. Specifically, the four polymers were synthesized using either alkoxyphenyl (P) or alkylthiophene (T) units anchored to the quinoxaline in the polymer backbone. The FBT‐bearing polymers, PQxFBT and TQxFBT, displayed more redshifted absorption spectra and higher crystallinity owing to the greater planarity of their polymer backbone as compared to the non‐fluorinated polymers. The TQxFBT copolymer, equipped with both the alkylthiophene side chains and FBT, exhibited face‐on orientation in film state and a well‐mixed nanophase morphology in TQxFBT:PC71BM blend films. The photovoltaic device fabricated from TQxFBT:PC71BM exhibited the highest power conversion efficiency of 4.18%. © 2016 Wiley Periodicals, Inc. J. Polym. Sci., Part A: Polym. Chem. 2016, 55, 1209–1218
Synthesis, Structure and Photophysical Properties of Pyrene–based [5]Helicenes: an Experimental and Theoretical Study
Authors: Wang Chuan‐Zeng , Kihara Rie , Feng Xing , Thuéry Pierre , Redshaw Carl , Yamato Takehiko 
Published: February 2017

AbstractPyrene‐cored [5]helicenes were prepared by a facile, efficient Wittig reaction and an intramolecular photocyclization reaction utilising 2,7‐di‐tert‐butylpyrene‐4‐carbaldehyde and naphthalene/pyrene‐based phosphorus ylides. Optical properties based on UV−vis absorption and fluorescence spectra were investigated. X‐ray crystallography revealed that the pyrene‐based [5]helicenes exhibited strong face‐to‐face π−π interactions and edge‐to‐face π−π interactions. HOMO and LUMO energies and molecular orbitals were also studied by density functional theory (DFT) calculations. This study has revealed that the torsion angle of the helical structure plays a role in determining the π−π interactions and the frontier molecular orbital energy levels. Thus, pyrene‐based helicenes need to be considered when one designs new highly efficient organic light‐emitting diodes and organic semiconductor materials.
Enhanced Photoelectrochemical Performance of Hydrogen Treated Hematite Thin Films Decorated with a Thin Akaganéite (β‐FeOOH) Layer
Authors: Singh Aadesh P , Saini Nishant , Mehta Bodh R 
Published: February 2017

AbstractPoor oxygen evolution reaction (OER) on the surface of hematite is the limiting factor for overall photoactivity of hematite photoanode in the photoelectrochemical (PEC) cell for water oxydation. Herein, we effectively suppress the bulk carrier recombination by enhancing the propensity of surface‐reaching holes by dual modification, hydrogen treatment and β‐FeOOH loading in rf‐sputtered hematite (α‐Fe2O3) thin films. Hydrogen treatment in α‐Fe2O3 (H:α‐Fe2O3) improves the flat band potential and donor density thereby activating the α‐Fe2O3 photoanode for water splitting. However, the thin coating of FeOOH, an oxygen evolution catalyst (OEC), on the surface of α‐Fe2O3 photoanode reduces the interface recombination at the junction. The resulting β‐FeOOH/H:α‐Fe2O3 photoanode achieve a considerably higher photocurrent density (Jp ∼1.55 mA/cm2 at 1.23 V vs RHE) and more negative shift in the onset potential (‐0.60 V vs RHE) with respect to the pristine α‐Fe2O3 (0.60 V vs RHE) and exhibit long term stability under visible light illumination (λ > 420 nm). This work offer a simple but advance strategy of improving the performance of visible light active photocatalysts by hydrogen treatment and β‐FeOOH coating and open‐up the door for other applications such as dye degradation, solar water splitting, CO2 reduction etc under visible light illumination.
One–pot Synthesis of Blue–green Emitting Fluorophores
Authors: Xie Miao , Sun Yingkai , Zhang Yan , Zhao Sanxiao , Jiang Jie , Wang Xiaorong 
Published: February 2017

AbstractA series of new “blue to green” chromophores 5‐triazolo[1,5‐α]pyrazinepyrrol‐2‐ones were prepared in high yields and characterised (1H and 13C NMR, X‐ray crystallography, elemental analysis, MS, photophysics, and DFT/TDDFT computations (B3LYP)), the aggregation (solution → solid state) of these chromophores caused a blue‐shift of ∼29 nm at room temperature, while shifts of up to ∼50 nm were observed at 77 K. The quantum yield could reach ∼20 % at 77 K. The ∼ns lifetimes scale indicated fluorescence. This work revealed a novel approach for creating dyes and extended the application of β‐lactam carbenes to the synthesis of complex heterocycles.