bluuebunny/crossref_metadata_2025_split huggingface dataset:
Reconstructing Past Rates of Atmospheric Dust Deposition in the Athabasca Bituminous Sands Region Using Peat Cores from Bogs
Authors: Mullan‐Boudreau Gillian , Davies Lauren , Devito Kevin , Froese Duane , Noernberg Tommy , Pelletier Rick , Shotyk William 
Published: August 2017

AbstractOpen‐pit mining of the Athabasca Bituminous Sands generates considerable quantities of mineral dusts, but there is no published record of the amount of material deposited in the surrounding environment via the atmosphere since the industry began in 1967. Contemporary and past rates of atmospheric dust deposition were reconstructed using age‐dated peat cores (210Pb and 14C) collected from five bogs in the vicinity of mines and upgraders and from two bogs far removed from industrial activities. The main objective of this study was to quantify the impact of industry on dust emissions, and to do this, the variation in natural “background” rates of mineral matter accumulation also had to be determined. A second objective was to characterize the size, mineralogical composition, and morphology of the particulate matter emitted to better understand potential environmental consequences of dust emissions.The concentrations of acid insoluble ash and Th (a surrogate for insoluble mineral matter) were determined to calculate dust accumulation rates. Scanning electron microscopy with energy‐dispersive X‐ray analysis failed to reveal much variation in mineralogical composition, but near industry, the size of the particles was more variable. The abundance of fly ash particles increased with depth, which suggests that emissions from upgrader stacks may have declined over time. A comparison of acid‐insoluble ash inventories with the pH of the porewaters suggests that the acid‐soluble ash fraction of the dusts deposited may have impacted the chemical composition of the bog waters. Copyright © 2017 John Wiley & Sons, Ltd.
Cocoa Shell Waste Biofilaments for 3D Printing Applications
Authors: Tran Thi Nga , Bayer Ilker S. , Heredia‐Guerrero José Alejandro , Frugone Michela , Lagomarsino Marco , Maggio Fabio , Athanassiou Athanassia 
Published: August 2017

AbstractIn this study, biofilaments based on cocoa shell waste, a by‐product of the chocolate industry, and biodegradable poly(ε‐caprolactone), PCL, have been prepared using a single‐screw extruder. Micronized cocoa shell waste is compounded in the polymer up to 50% by weight without significant alteration of its crystalline structure. Resultant elastic (Young's) modulus of biofilaments remains close to that of pure PCL. Scanning electron microscopy results indicate that micronized cocoa shell waste is homogeneously dispersed in the polymer during the extrusion process. Detailed thermal characterization measurements on the extruded filaments allow tuning of the fused deposition modeling 3D printing parameters. 3D printed items display a well‐defined structure with good adhesion between deposition layers and fine resolution. Hence, with this simple and solvent‐free fabrication technique, uniformly structured cocoa shell waste biofilaments can be produced in a very reproducible manner and can be used in 3D printing of diverse objects with potential household and biomedical applications.
Optical Hand Tracking: A Novel Technique for the Assessment of Bradykinesia in Parkinson's Disease
Authors: Bank Paulina J.M. , Marinus Johan , Meskers Carel G.M. , de Groot Jurriaan H. , van Hilten Jacobus J. 
Published: August 2017

AbstractBackgroundEvaluation of therapies for Parkinson's disease (PD) may benefit from objective quantification of the separate movement components of bradykinesia (i.e., velocity, amplitude, and rhythm). This study evaluated the sensitivity and reliability of parameters derived from recently available optical hand tracking techniques for patient‐friendly, automated quantification of bradykinesia of the upper extremity in PD.MethodsFifty‐seven patients with PD and 57 healthy individuals (controls) performed repetitive finger tapping (RFT), alternating hand movements (AHM), and alternating forearm movements (AFM). Movement components of bradykinesia (i.e., velocity, frequency, amplitude, hesitations, and halts) were quantified using optical hand tracking. Reliability was quantified using intraclass correlation coefficients in a subgroup of 12 patients with PD and 12 controls (test‐retest) and in all 57 controls (intra‐trial).ResultsRFT and AHM were successfully recorded in 94% of all participants. Movement components differed between patients with PD and controls and were correlated with clinical ratings. Velocity and halt duration appeared to be most useful (i.e., the largest difference between the PD and control groups, good reliability) for the quantification of RFT, whereas frequency appeared to be most useful for the quantification of AHM. Other variables, such as frequency and amplitude of RFT, showed poor test‐retest reliability, because they were susceptible to changes in movement strategy. AFM was excluded from the analysis because of problems with hand recognition.ConclusionNovel optical hand tracking techniques yield promising results for patient‐friendly quantification of bradykinesia of the upper extremity in PD. Future work should aim to optimize optical hand tracking and reduce susceptibility to changes in strategy.
Antibacterial and β‐Lactamase Inhibitory Activity of Monocyclic β‐Lactams
Authors: Decuyper Lena , Jukič Marko , Sosič Izidor , Žula Aleš , D'hooghe Matthias , Gobec Stanislav 
Published: August 2017

AbstractDue to the widespread emergence of resistant bacterial strains, an urgent need for the development of new antibacterial agents with novel modes of action has emerged. The discovery of naturally occurring monocyclic β‐lactams in the late 1970s, mainly active against aerobic Gram‐negative bacteria, has introduced a new approach in the design and development of novel antibacterial β‐lactam agents. The main goal was the derivatization of the azetidin‐2‐one core in order to improve their antibacterial potency, broaden their spectrum of activity, and enhance their β‐lactamase stability. In that respect, our review covers the updates in the field of monocyclic β‐lactam antibiotics during the last three decades, taking into account an extensive collection of references. An overview of the relationships between the structural features of these monocyclic β‐lactams, classified according to their N‐substituent, and the associated antibacterial or β‐lactamase inhibitory activities is provided. The different paragraphs disclose a number of well‐established classes of compounds, such as monobactams, monosulfactams, monocarbams, monophosphams, nocardicins, as well as other known representative classes. Moreover, this review draws attention to some less common but, nevertheless, possibly important types of monocyclic β‐lactams and concludes by highlighting the recent developments on siderophore‐conjugated classes of monocyclic β‐lactams.
Structure Modification toward Applicability Domain of a QSAR/QSPR Model Considering Activity/Property
Authors: Ochi Shoki , Miyao Tomoyuki , Funatsu Kimito 
Published: August 2017

AbstractIn drug and material design, the activity and property values of the designed chemical structures can be predicted by quantitative structure−activity and structure−property relationship (QSAR/QSPR) models. When a QSAR/QSPR model is applied to chemical structures, its applicability domain (AD) must be considered. The predicted activity/property values are only reliable for chemical structures inside the AD. Chemical structures outside the AD are usually neglected, as the predicted values are unreliable. The purpose of this study is to develop a methodology for obtaining novel chemical structures with the desired activity or property based on a QSAR/QSPR model by making use of the neglected structures. We propose a structure modification strategy for the AD that considers the activity and property simultaneously. The AD is defined by a one‐class support vector machine and the structure modification is guided by a partial derivative of the AD model and matched molecular pairs analysis. Three proof‐of‐concept case studies generate novel chemical structures inside the AD that exhibit preferable activity/property values according to the QSAR/QSPR model.
Olive Oil Phenolics Prevent Oxysterol‐Induced Proinflammatory Cytokine Secretion and Reactive Oxygen Species Production in Human Peripheral Blood Mononuclear Cells, Through Modulation of p38 and JNK Pathways
Authors: Serra Gessica , Deiana Monica , Spencer Jeremy P. E. , Corona Giulia 
Published: August 2017

ScopeThe aim of the present study was to investigate the ability of extra virgin olive oil (EVOO) polyphenols to counteract the proinflammatory effects induced by dietary and endogenous oxysterols in ex vivo immune cells.Methods and resultsPeripheral blood mononuclear cells (PBMCs), separated from the whole blood of healthy donors, were utilized and were stimulated with an oxysterols mixture, in the presence of physiologically relevant concentrations of the EVOO polyphenols, hydroxytyrosol, tyrosol, and homovanillic alcohol. Oxysterols significantly increased the production of proinflammatory cytokines, interleukin‐1β, regulated on activation, normal T‐cell expressed and secreted and macrophage migration inhibitory factor in ex vivo cultured PBMCs. Increased levels of reactive oxygen species (ROS) were also detected along with increased phosphorylation of the p38 and JNK. All phenolic compounds significantly reduced cytokine secretion induced by the oxysterols and inhibited ROS production and mitogen activated protein kinase phosphorylation.ConclusionsThese results suggest that extra virgin olive oil polyphenols modulate the immune response induced by dietary and endogenous cholesterol oxidation products in human immune cells and may hold benefit in controlling chronic immune and/or inflammatory processes.
Vertical off‐centering affects organ dose in chest CT: Evidence from Monte Carlo simulations in anthropomorphic phantoms
Authors: Saltybaeva Natalia , Alkadhi Hatem 
Published: August 2017

PurposeThe objective of our study was to assess the effect of patient vertical off‐centering on organ dose in chest CT with tube current modulation.MethodsFor this purpose, anthropomorphic phantoms representing adult male, female, and overweight male were scanned on 192‐slice CT scanner at 11 different vertical positions (maximal off‐centering ± 5 cm). Monte Carlo simulations were performed for each of the investigated setup, using tube current values extracted from the raw data, in order to obtain 3D dose distributions. Organ doses were calculated as a function of vertical off‐centering and compared with the reference values, calculated for the phantoms positioned in the gantry isocenter. Image noise was also calculated as a function of phantoms vertical position using few circular regions of interest. Pearson statistical analysis was used to determine the correlation coefficient between image noise and organ dose values with vertical off‐centering.ResultsResults of our study showed a significant difference in tube currents applied by the CT scanner when the phantom was scanned in off‐centered vertical positions compared to those obtained when the phantom was positioned in the gantry isocenter (P < 0.005). For all investigated phantom configurations the vertical off‐centering below 20 mm in both directions resulted in relative organ dose differences below 7%, while the off‐centering above 40 mm was associated with higher organ dose changes of about 20%. The highest relative dose difference of 38% was observed for the thyroid gland at the lowest table positions. A significant correlation between organ doses for breasts, heart, lungs, thyroid, and liver, and vertical off‐centering (R2 = 0.909–0.998, P < 0.005) was found. The relative dose increase associated with lower table position was more pronounced in peripheral organs: breast and thyroid gland. Image noise behaved opposite to the tube current and organ doses and increased at higher table positions.ConclusionStrong vertical off‐centering in chest CT with tube current modulation results in misoperation of the TCM function affecting both radiation dose and image noise. Therefore, special attention must be paid to a correct patient positioning in order to optimize organ doses and image quality of the respective CT examination.
Effect of meso‐structure on strength and size effect in concrete under tension
Authors: Murali K. , Deb Arghya 
Published: August 2017

SummaryThe effect of heterogeneity in meso level geometric and material properties on tensile strength and size effect in split cylinder specimens is investigated. Critical meso geometric parameters are identified by studying their influence on the evolution of the fracture process zone. A statistical analysis is used to account for dependencies between the parameters. A reversal of the size effect, important for the strength of field specimens, is observed for certain meso geometries. Meso level explanations for this are proposed, and meso geometries likely to show such a reversal are identified. For moderately sized specimens, major trends in the size effect are seen to be almost entirely explained by heterogeneity in the meso geometry.
Plasma Membrane Protein Profiling in Beta‐Amyloid‐Treated Microglia Cell Line
Authors: Correani Virginia , Di Francesco Laura , Mignogna Giuseppina , Fabrizi Cinzia , Leone Stefano , Giorgi Alessandra , Passeri Alessia , Casata Roberto , Fumagalli Lorenzo , Maras Bruno , Schininà M.Eugenia 
Published: August 2017

AbstractIn the responsiveness of microglia to toxic stimuli, plasma membrane proteins play a key role. In this study we treated with a synthetic beta amyloid peptide murine microglial cells metabolically differently labelled with stable isotope amino acids (SILAC). The plasma membrane was selectively enriched by a multi‐stage aqueous two‐phase partition system. We were able to identify by 1D‐LC‐MS/MS analyses 1577 proteins, most of them are plasma membrane proteins according to the Gene Ontology annotation. An unchanged level of amyloid receptors in this data set suggests that microglia preserve their responsiveness capability to the environment even after 24‐h challenge with amyloid peptides. On the other hand, 14 proteins were observed to change their plasma membrane abundance to a statistically significant extent. Among these, we proposed as reliable biomarkers of the inflammatory microglia phenotype in AD damaged tissues MAP/microtubule affinity‐regulating kinase 3 (MARK3), Interferon‐induced transmembrane protein 3 (IFITM3), Annexins A5 and A7 (ANXA5, ANXA7) and Neuropilin‐1 (NRP1), all proteins known to be involved in the inflammation processes and in microtubule network assembly rate.
The role of weak interactions in characterizing peptide folding preferences using a QTAIM interpretation of the Ramachandran plot (ϕ‐ψ)
Authors: Momen Roya , Azizi Alireza , Wang Lingling , Yang Ping , Xu Tianlv , Kirk Steven R. , Li Wenxuan , Manzhos Sergei , Jenkins Samantha 
Published: August 2017

AbstractThe original Ramachandran plot is a potent way to understand structures of biomolecules, however only backbone conformations are considered. We formulate a new interpretation of the original Ramachandran plot (ϕ‐ψ) that can include a description of the weaker interactions including both the hydrogen bonds and HH bonds as a new way to derive insights into the phenomenon of peptide folding. Specifically, we show that QTAIM analysis permits identifying key regions of the Ramachandran plot without the need for massive data sets. The QTAIM interpreted Ramachandran plot is derived from QTAIM eigenvectors and not a trivial coordinate transformation. An investigation of both the backbone and the weaker bonds within the framework of the QTAIM interpreted Ramachandran plot was found to be in line with physical intuition. The least‐preferred directions calculated for the hydrogen bonds and HH bonds were found to coincide with the “unlikely” regions of the Ramachandran plot.
Exploiting code division multiplexing with decentralized multiuser detection in the satellite multibeam forward link
Authors: De Gaudenzi Riccardo , Alagha Nader , Angelone Martina , Gallinaro Gennaro 
Published: August 2017

SummaryIn recent years, the need for increased satellite throughput has been tackled by extending the number of satellite beams thus allowing a higher spectrum reuse and peak throughput. However, the satellite antenna size and the number of simultaneous beams that can be generated onboard over a given coverage region cannot grow beyond certain limits because of payload accommodation constraints. The next step being pursued to increase the system throughput resides in extending the frequency reuse among the loaded beams and to mitigate the effects of the increased co‐channel interference through more advanced digital signal processing. This can be achieved in 2 different ways. The first one, which received a large attention in recent years, is to centrally mitigate the multibeam channel cross talk by exploiting precoding techniques at the gateway. The second approach, less investigated in the past, is to put in place decentralized multiuser detection (MUD) at the user terminal side. The precoding approach has the advantage of concentrating the extra processing complexity at the gateway, but it requires nonstandard payloads or accurate payload calibration techniques and periodic channel estimation reporting from the user terminal. Instead, the decentralized approach can operate in combination with existing payloads and does not require any terminal's periodic channel estimate reporting to the gateway. Only the signal‐to‐noise plus interference variations due to possible fading as for conventional adaptive coding and modulation shall be reported. One of the main barriers to the decentralized MUD approach so far was the demodulator complexity. Some simplified approach for conventional frequency/time division multiplexing schemes has been recently published, and its applicability to the forward link investigated. In this paper, we investigate the possible advantages deriving from the adoption of direct‐sequence code division multiplexing associated with affordable complexity of the MUD at the user terminal side. It is shown that the proposed MUD scheme can be practically implemented and provides sizeable advantages compared to current state‐of‐the‐art when the traffic is not evenly distributed among the beams, ie, when a subset of beams has a higher load than the others.
Kinetic Studies of Bischloroimide Monomers for the Facile Synthesis of Different Molecular Architecture Poly(phthalimide‐co‐naphthalimide)s
Authors: Mushtaq Nafeesa , Chen Guofei , Sidra Lala Rukh , Zhang Anjiang , Fang Xingzhong 
Published: August 2017

AbstractA series of different molecular architecture (homo, random, block and gradient type) copolymers PI‐3(a–e) were synthesized by solution polycondensation. Three different bischloroimide monomers [bischlorophthalimide 2 a, bischloronaphthalimide 2 b and bischloro (naphthalimide‐phthalimide) 2 c] were prepared and reacted with 4,4′‐thiobisbenzenethiol by different synthetic routes. The chemical reactivity of these monomers 2(a–c) was examined by kinetic study of model compounds N‐phenyl‐4‐chloro‐1,8‐naphthalimide and N‐phenyl‐4‐chlorophthalimide using gas chromatography mass spectrometry (GC‐MS). The difference in chemical reactivity of monomers was utilized to design molecular architecture of copolymer, and the influence of comonomers sequence on copolymer properties is investigated. The synthesized copolyimides PI‐3(a–e) integrated the excellent properties of naphthalimide and phthalimide as good organosolubility, high glass transition temperature of 198–319 °C and good thermooxidative stability based on 5 % weight loss temperature of 492–524 °C and 480–532 °C in nitrogen and air, respectively. Gradient type sequence PI‐3 e offers a good combination of phthalimide and naphthalimide groups in copolymers for improved thermal and mechanical properties.
Synthesis, Characterization, Crystal Structure, and Stability of 2‐(5, 5‐dimethyl‐3‐oxocyclohex‐1‐en‐1‐yl) Hydrazinecarbothioamide: A Combined Experimental and Theoretical Study
Authors: Mehdi Sayed Hasan , Ghalib Raza Murad , Awasthi Shikha , Alshahateet Solhe F. , Hashim Rokiah , Sulaiman Othman , Pandey Sarvesh Kumar 
Published: August 2017

AbstractThis work presents the synthesis and characterization as well as crystal structure determination of a biologically relevant, chemically and medicinally interesting isolated solids‐state crystal structure of its ethanol inclusion compound, 2‐(5,5‐dimethyl‐3‐oxocyclohex‐1‐en‐1‐yl) Hydrazinecarbothioamide for the first time in the literature. The molecules pack itself in the crystal latticesviaintermolecular interactions. The stability due to the role of H‐bond(s) in the title compound and itspacked cell, were quantitatively investigated by topological analysis based on Bader′s quantum theory of atoms in molecules (QTAIM) to characterize these interactions. The chemical, as well as topological properties of the electron densities,ρ(r)of the title system and itspacked cellhave been studied using DFT approach. Chemical reactivity of both species has also been calculated using HOMO‐LUMO, ionization energy, hardness, and chemical potential along with their molecular electrostatic potential and total electron density plots. In order to gain better insight into the role of H‐bonding interaction(s), the theoretically investigated binding energies revealed thatcrystal within the lattice unit (packed cell) having more intermolecular stabilizing interactions has been found to be more stable than itsmolecular unitusing DFT method andab initiomodeling which is fairly supported by the experimentally predicted H‐bonding interaction(s) and QTAIM based topological parameters.
Chitosan‐Supported Copper(II) Schiff Base Complexes: Applications in Synthesis of 5‐Substituted 1H‐Tetrazoles and Oxidative Homo‐Coupling of Terminal Alkynes
Authors: Anuradha  , Layek Samaresh , Agrahari Bhumika , Pathak Devendra Deo 
Published: August 2017

AbstractTwo new Chitosan‐supported Schiff base complexes (CS@L1‐Cu) and (CS@L2‐Cu) have been synthesized. They are characterized by various spectroscopic and instrumental techniques such as Fourier transform infrared spectroscopy (FT‐IR), Ultravoilet‐visible spectroscopy (UV‐Vis), X‐ray diffraction (XRD), X‐ray photoelectron spectroscopy (XPS), Field emission scanning electron microscopy (FESEM), Energy dispersiveX‐ray microscopy (EDX), Thermo gravimetric analysis/Differential thermal analysis (TGA/DTA), and atomic absorption spectroscopy (AAS) analysis.Thecomplex CS@L2‐Cu have been found to be efficient heterogeneous catalyst for the synthesis of 5‐substituted 1H‐tetrazoles from a series of oximes and sodium azide and also for oxidative homo‐coupling of terminal alkynes. The catalyst could be easily recovered from reaction mixture by simple filtration and recycled up to five times with no significant loss in its catalytic activity. The mercury poisoning test indicated that the catalysts are heterogeneous in nature. All products were isolated as white to off‐white and light yellow solids and characterized by1H and 13C NMR spectroscopy.
Iron Catalyzed Cascade Protocol for the Synthesis of Pyrrolo[1, 2‐a]quinoxalines: A Powerful Tool to Access Solid State Emissive Organic Luminophores
Authors: Lade Jatin J. , Patil Bhausaheb N. , Sathe Pratima A. , Vadagaonkar Kamlesh S. , Chetti Prabhakar , Chaskar Atul C. 
Published: August 2017

AbstractAn alluring iron catalyzed cascade process has been developed for the synthesis of pyrrolo[1, 2‐a]quinoxalines by using 1‐(2‐aminoaryl)pyrrole and arylacetic acids. This method involves oxidative decarboxylation of arylacetic acids into aromatic aldehydes followed by their condensation with 1‐(2‐aminoaryl)pyrrole. Optical properties of newly synthesized pyrrolo[1, 2‐a]quinoxaline derivatives have been systematically investigated in solution as well as in solid state.