bluuebunny/crossref_metadata_2025_split huggingface dataset:
Assessing lung function using contrast‐enhanced dual‐energy computed tomography for potential applications in radiation therapy
Authors: Lapointe Andréanne , Bahig Houda , Blais Danis , Bouchard Hugo , Filion Édith , Carrier Jean‐François , Bedwani Stéphane 
Published: July 2017

PurposeThere is an increasing interest in the evaluation of lung function from physiological images in radiation therapy treatment planning to reduce the extent of postradiation toxicities. The purpose of this work was to retrieve reliable functional information from contrast‐enhanced dual‐energy computed tomography (DECT) for new applications in radiation therapy. The functional information obtained by DECT is also compared with other methods using single‐energy CT (SECT) and single‐photon emission computed tomography (SPECT) with CT. The differential function between left and right lung, as well as between lobes is computed for all methods.MethodsFive lung cancer patients were retrospectively selected for this study; each underwent a SPECT/CT scan and a contrast‐injected DECT scan, using 100 and 140 Sn kVp. The DECT images are postprocessed into iodine concentration maps, which are further used to determine the perfused blood volume. These maps are calculated in two steps: (a) a DECT stoichiometric calibration adapted to the presence of iodine and followed by (b) a two‐material decomposition technique. The functional information from SECT is assumed proportional to the HU numbers from a mixed CT image. The functional data from SPECT/CT are considered proportional to the number of counts. A radiation oncologist segmented the entire lung volume into five lobes on both mixed CT images and low‐dose CT images from SPECT/CT to allow a regional comparison. The differential function for each subvolume is computed relative to the entire lung volume.ResultsThe differential function per lobe derived from SPECT/CT correlates strongly with DECT (Pearson's coefficient r = 0.91) and moderately with SECT (r = 0.46). The differential function for the left lung shows a mean difference of 7% between SPECT/CT and DECT; and 17% between SPECT/CT and SECT. The presence of nonfunctional areas, such as localized emphysema or a lung tumor, is reflected by an intensity drop in the iodine concentration maps. Functional dose volume histograms (fDVH) are also generated for two patients as a proof of concept.ConclusionThe extraction of iodine concentration maps from a contrast‐enhanced DECT scan is achieved to compute the differential function for each lung subvolume and good agreement is found in respect to SPECT/CT. One promising avenue in radiation therapy is to include such functional information during treatment planning dose optimization to spare functional lung tissues.
Evaluation of fitting models for prostate tissue characterization using extended‐range b‐factor diffusion‐weighted imaging
Authors: Langkilde Fredrik , Kobus Thiele , Fedorov Andriy , Dunne Ruth , Tempany Clare , Mulkern Robert V. , Maier Stephan E. 
Published: July 2017

PurposeTo compare the fitting and tissue discrimination performance of biexponential, kurtosis, stretched exponential, and gamma distribution models for high b‐factor diffusion‐weighted images in prostate cancer.MethodsDiffusion‐weighted images with 15 b‐factors ranging from b = 0 to 3500 s/mm2 were obtained in 62 prostate cancer patients. Pixel‐wise signal decay fits for each model were evaluated with the Akaike Information Criterion (AIC). Parameter values for each model were determined within normal prostate and the index lesion. Their potential to differentiate normal from cancerous tissue was investigated through receiver operating characteristic analysis and comparison with Gleason score.ResultsThe biexponential slow diffusion fraction fslow, the apparent kurtosis diffusion coefficient ADCK, and the excess kurtosis factor K differ significantly among normal peripheral zone (PZ), normal transition zone (TZ), tumor PZ, and tumor TZ. Biexponential and gamma distribution models result in the lowest AIC, indicating a superior fit. Maximum areas under the curve (AUCs) of all models ranged from 0.93 to 0.96 for the PZ and from 0.95 to 0.97 for the TZ. Similar AUCs also result from the apparent diffusion coefficient (ADC) of a monoexponential fit to a b‐factor sub‐range up to 1250 s/mm2. For kurtosis and stretched exponential models, single parameters yield the highest AUCs, whereas for the biexponential and gamma distribution models, linear combinations of parameters produce the highest AUCs. Parameters with high AUC show a trend in differentiating low from high Gleason score, whereas parameters with low AUC show no such ability.ConclusionAll models, including a monoexponential fit to a lower‐b sub‐range, achieve similar AUCs for discrimination of normal and cancer tissue. The biexponential model, which is favored statistically, also appears to provide insight into disease‐related microstructural changes. Magn Reson Med 79:2346–2358, 2018. © 2017 International Society for Magnetic Resonance in Medicine.
Anatomical versus functional motor points of selected upper body muscles
Authors: Franz Alexander , Klaas Joschua , Schumann Moritz , Frankewitsch Thomas , Filler Timm J. , Behringer Michael 
Published: July 2017

ABSTRACTIntroductionIn this study we aimed to identify nerve entry points (NEPs) of superficial skeletal muscles obtained by dissection of 20 human cadavers and compared them with motor points (MP) obtained previously by electrical stimulation.MethodsThe biceps brachii (BB), trapezius (TZ), latissimus dorsi (LD), pectoralis major (Pmaj), and pectoralis minor (Pmin) muscles were dissected from human cadavers. NEP data (mean ± standard deviation) from each muscle were calculated. F‐tests with Bonferroni corrections were used to compare NEPs and MPs.ResultsThe number of NEPs was 2 in BB, 1 in Pmin, 4 in TZ, and 3 in LD, whereas the total number in Pmaj varied from 3 to 5. NEPs and MPs were statistically equal only in Pmin and in the descending part of TZ.DiscussionThe findings show crucial differences between NEPs and MPs, possibly impacting the effectiveness of several medical treatment strategies. Muscle Nerve 57: 460–465, 2018
The binding mechanism between azoles and FgCYP51B, sterol 14α‐demethylase of Fusarium graminearum
Authors: Qian Hengwei , Duan Meilin , Sun Xiaomei , Chi Mengyu , Zhao Ying , Liang Wenxing , Du Juan , Huang Jinguang , Li Baodu 
Published: July 2017

AbstractBACKGROUNDFusarium graminearum is the main pathogen of Fusarium head blight (FHB), a worldwide plant disease and a major disease of wheat in China. Control of FHB is mainly dependent on the application of demethylase inhibitor (DMI) fungicides. Fungal sterol 14α‐demethylase enzymes (CYP51) are the main target for DMI fungicides. A molecular modeling study and biological evaluation were performed to investigate the binding mechanism between azoles and CYP51B in F. graminearum.RESULTSA homology model based on the crystal structure of Aspergillus fumigatus was built. Molecular docking and molecular dynamics (MD) simulations were then used to identify the optimum binding mode of propiconazole (PRP), diniconazole (DIN), triadimenol (TRL), tebuconazole (TEC) and triadimefon (TRN) with FgCYP51B. Furthermore, the binding free energy of the five protein–inhibitor complexes was calculated using molecular mechanics generalized Born surface area and Poisson–Boltzmann surface area (MM‐GB/PBSA) methods. Key residues in the selective binding of azoles to FgCYP51B were recognized by per‐residue free energy decomposition analysis. The five ligands have a similar binding mode in the active pocket. The binding free energy to the enzyme for inhibitors PRP and TEC is more favorable than that of TRN, TRL and DIN. Furthermore, the amino acid residues Phe511, Val136, Ile374, Ala308, Ser312 and Try137 of FgCYP51B are key residues interacting with azoles fungicides. From the experimental evaluation, the 50% effective concentration (EC50) values for PRP, TEC, DIN, TRL and TRN are 0.024, 0.047, 0.148, 0.154 and 0.474 mg L–1, respectively. These five molecules exhibit potential inhibitory activity against CYP51B protein from F. graminearum.CONCLUSIONAzole fungicides for FgCYP51B should possess more hydrophobic groups interacting with residues Phe511, Val136, Ile374, Ala308, Ser312 and Tyr137. PRP and TEC are preferable for the control of FHB than DIN, TRL and TRN. © 2017 Society of Chemical Industry
Selecting subgrids from a spatial monitoring network: Proposal and application in semiconductor manufactoring process
Authors: Borgoni Riccardo , Zappa Diego 
Published: July 2017

AbstractThe monitoring of spatial production processes typically involves sampling network to gather information about the status of the process. Sampling costs are often not marginal, and once the process has been accurately calibrated, it might be appropriate to reduce the dimension of the sampling grid. This aim is often achieved through the allocation of a brand new network of less dimension. In some cases that is not possible and it might be necessary the selection of a subgrid extracted from the original network. Motivated by a real semiconductor problem, we propose a method to extract a monitoring subgrid from a given one, based upon grid representativeness, accuracy, and spatial coverage of the subgrid and, if available, by expert knowledge of the weights to be assigned to those areas where production may need greater precision. Discussion is mainly focused on circular spatial domain, since, in microelectronics, the basic production support, called wafer, is a circle. Straightforward generalizations to different spatial domains are possible. Furthermore, conditionally upon the availability of experimental data, we check the loss of accuracy by fitting a dual mean‐variance response surface on the reduced grid. Joining the latter information and the criteria used to select the subgrid, we provide additional guidelines on how to fine‐tune the subgrid selection. Real case studies are used to show the effectiveness of the proposal.
Using dynamic Bayesian networks to model technical risk management efficiency
Authors: Halabi Anan , Kenett Ron S. , Sacerdote Laura 
Published: July 2017

AbstractThe objective of this paper is to present a mathematical model helping decision makers achieve optimum efficiency in risk management of product development. The optimum we are seeking considers qualitative data derived from expert opinions and quantitative information on project characteristics. The mathematical model proposed here aims at integrating data from these sources to identify opportunities for decreasing product risk. Reduction of overall product risk, before product release to production, is an indicator of the efficiency of the risk management intervention. Acceptable risk targets vary according to industry type, organization characteristics, regulations, etc. In general, the risk management process consists of identification of risks, analysis of risks, risk control, and feedback. Here, we propose a mathematical approach to risk management by using dynamic Bayesian networks for evaluation of product risks during the development period. The properties of the model are assessed by using 2 validation methods:k‐fold cross validation and leave‐one‐out techniques. Mathematical imputation methods, like multivariate normal imputation, are invoked to deal with missing data. In addition, sensitivity analysis is performed to assess the uncertainty embedded in the parameters derived from the dynamic Bayesian network.Decision makers should consider the overall risk in product development estimated by this mathematical model. It may help to determine whether to release a product for Beta testing or to conduct additional activities to reduce the overall risk level before customer shipment. In addition, the model may be used for prediction purposes as it provides an estimate of the expected risk at timet + 1 based on the level of risk at timet.
Genetically Engineered Elastomeric Polymer Network through Protein Zipper Assembly
Authors: Fazelinia Hossein , Balog Eva Rose M. , Desireddy Anil , Chakraborty Saumen , Sheehan Chris J. , Strauss Charlie E.M. , Martinez Jennifer S. 
Published: July 2017

AbstractThe rich palette of chemical and functional diversity found within peptides has driven the recent interest in bottom‐up assembly of soft polypeptide‐based materials. Herein, we describe the creation of a novel helix‐elastin like polymer or HELP. HELP marries the specificity of coiled‐coil interactions with the elasticity and stimuli‐responsive behavior of elastin, a class of polymers with extraordinary elasticity. We used Rosetta to computationally design highly specific protein helical zippers to connect short elastin segments. The programmed pairing between the helical blocks of two individual chains produced a genetically encoded material that, when deposited on a substrate, formed a flexible and porous 2D planar network with controllable porosity that responds dynamically upon application of stimuli.
Exploiting CF Bond of Hexafluorocyclohexane and Decafluoroadamantane Systems to Capture Flue Gases: A Computational Study
Authors: Pradhan Swaraj Rashmi , Ganguly Bishwajit 
Published: July 2017

AbstractThe interaction of flue gases (CO2, CH4,and N2) with all‐cis1,2,3,4,5,6‐hexafluorocyclohexane(1) and decafluoroadamantane system have been exploited through a systematic computational study to evaluate the capturing efficacy using B3LYP–D3/6‐31G(d) level of theory. The DFT results show that1is selective for the CO2.1can adsorb 6 CO2molecules with reasonable strength, i. e., ∼6.0 to ∼10.0 kcal/mol. First report with adamantane systems (2, 3), which can adsorb twelve CO2molecules with reasonable adsorption energy∼ −5.0 to −10.0 kcal/mol. Among the three flue gases, CO2and CH4preferably bind with the polar −C−F bonds whereas N2prefers to bind with the −C−H bonds of above systems. The nature of the interaction of CO2with these systems has investigated using Atoms In Molecules (AIM), Molecular Electrostatic Potential Surface (MESP), and Energy Decomposition Analysis (EDA) analyses. The dispersive interaction is predominantly responsible for the binding of CO2molecule with the −C−F bonds of1and AIM calculations also corroborate the non‐covalent interactions. The calculated desorption energies suggest that these molecules would be kinetically active to exploit as novel materials to capture flue gases.
An Intermediate Band Material K2CdSnSe4 and Its Visible‐Light Photocatalytic Activity
Authors: Sun Baohua , He Jianqiao , Song Changsheng , Wang Dong , Bu Kejun , Yin Guoheng , Zhang Xian , Huang Fuqiang 
Published: July 2017

AbstractIntermediate bands (IBs) can significantly extend the absorption range of solar absorbers. Here, an intermediate band material K2CdSnSe4 was synthesized via a urea flux method at 220 °C. The structure features [CdSnSe4]2‐ one‐dimensional chains, which were built up by [CdSe4]6‐ and [SnSe4]4‐ tetrahedra via edge sharing. Optical measurements indicate that the as‐synthesized K2CdSnSe4 compound has typical multi‐absorption characters with an absorption edge at 1.63 eV and an absorption peak around 398 nm (3.1 eV). First‐principles calculation results, which are perfectly consistent with the experimental results, show that the intermediate bands mainly consist of Sn‐5 s and Se‐4p orbitals. Photoresponse was observed under visible light illumination with a photocurrent density of 217 μA⋅cm−2 at 1 V. Methyl orange (MO) was used as model pollutant for photodegradation test. About 99 % of MO (10 mg⋅L−1) was removed after 4 h under visible light illumination using K2CdSnSe4 powder (1 g⋅L−1) as photocatalyst, which is better than that of C3N4 (∼ 45 % at 240 min).
Environmentally Friendly ILSO3H‐SnCl5@Ti‐MCM‐4‐Mediated Hydroxyalkylation of Aromatic Hydrocarbons with Paraformaldehyde to Diarylmethanes
Authors: Hu Yu Lin , Zhang Geng , Yao Nan , Liu Yang , Yang Qing Qing 
Published: July 2017

AbstractA series of mesoporous silica supported ILs were prepared, characterized and their catalytic performances in hydroxyalkylation of aromatic hydrocarbons with paraformaldehyde were investigated. The influences of reaction parameters were studied. Research shows that ILSO3H‐SnCl5@Ti‐MCM‐41 could be used as the highest efficient catalyst in hydroxyalkylation of aromatic hydrocarbons with paraformaldehyde to gives the corresponding diarylmethanes. Good to excellent yields were achieved for this reaction under mild conditions. The heterogeneous supported catalyst is easily recoverable by filtration, and could be used for six consecutive runs without significant loss in catalytic activity.
pH‐Responsive Supported and Unsupported Gold Nanocrystals
Authors: Imura Yoshiro , So Yoshikazu , Morita‐Imura Clara , Kawai Takeshi 
Published: July 2017

AbstractThe pH‐responsive zwitterionic amphiphile (C18Tyr) was used for the functionalization of unsupported Au nanocrystals, a SiO2 support, and SiO2‐supported Au nanocrystals in a biphasic water/chloroform system, for useful supported nanomaterials. The solubility of C18Tyr was controlled by adjusting the pH of the water/chloroform system; at pH 8.0 and 3.5, almost all of the C18Tyr dissolved in the water and chloroform phases, respectively. This pH‐dependent solubility control is due to protonation/deprotonation of the amino and carboxyl groups of C18Tyr. The unsupported Au nanocrystals in C18Tyr/water/chloroform were reversibly transferred between the water and chloroform phases by pH control, but the phase transfer yield was low due to the aggregation and deposition of Au nanocrystals. Therefore, we prepared pH‐responsive supported nanocrystals, as they are known to have high stabilities compared to unsupported nanocrystals. The SiO2 support, without Au nanocrystals, was reversibly dispersed and precipitated in the C18Tyr/water/chloroform system by pH control, and not reversibly transferred between the water and chloroform phases. SiO2‐supported Au nanocrystals were also reversibly dispersed and precipitated as was observed for the SiO2 support. Therefore, the dispersion‐precipitation response of the SiO2‐supported Au nanocrystals is due to the SiO2 support, not the Au nanocrystals. Furthermore, no loss of Au nanocrystals was observed due to the improved stability of the Au nanocrystals supported by this method. These results are very useful for preparation and application of externally responsive supported nanocrystals with high stabilities.
A Quick, Simple and Clean Synthesis of Spiro(indoline‐3,4′‐pyrazolo[4′, 3′:5,6]pyrido[2, 3‐d]pyrimidines) in Water through a Novel One‐Pot Multicomponent Reaction
Authors: Kalita Subarna Jyoti , Das Bidyut , Deka Dibakar Chandra 
Published: July 2017

AbstractA novel and general protocol for quick, simple and efficient synthesis of spiro[indoline‐3, 4′‐pyrazolo[4′, 3′:5,6]pyrido[2, 3‐d]pyrimidines] via one‐pot three component reactions of isatins, 5‐aminopyrazoles and 6‐aminouracils or 2,6‐diaminopyrimidin‐4‐one in water catalyzed by para‐toluene sulfonic acid monohydrate (p‐TSA.H2O) under mild reaction conditions has been described. Use of water as the solvent system, application of mild and cost‐effective solid p‐TSA.H2O as organocatalyst, high yield in short reaction time, simple purification process with no chromatographic technique and operational simplicity make the protocol highly attractive.
An Efficient Protocol for Palladium N‐Heterocyclic Carbene‐Catalysed Suzuki‐Miyaura Reaction at room temperature
Authors: Akkoç Mitat , İmik Fatma , Yaşar Sedat , Dorcet Vincent , Roisnel Thiery , Bruneau Christian , Özdemir İsmail 
Published: July 2017

AbstractThe palladium‐N‐heterocyclic carbene complexes have been synthesised from 1,3‐bis‐(N‐alkyl)benzimidazolium salts and catalytic activity of complexes have been tested on Suzuki‐Miyaura coupling reaction for aryl bromides with substituted arylboronic acids at room temperature in i‐PrOH/water. Structural characterisation of palladium complex 2 b was determined by x‐ray crystallography. A convenient and effective protocol has been evolved that has several superior advantages, including very low catalyst loading, vide range of substrate tolerance, excellent yields, room temperature, totally green solvents, short reaction times, up to 59750 h−1 TOF (Turn Over Frequency) value with aryl bromide substrates and very simple procedure.
A Hierarchical, Nanofibrous, Tin‐Oxide/Silicon Composite Derived from Cellulose as a High‐Performance Anode Material for Lithium‐Ion Batteries
Authors: Jia Dongling , Li Xue , Huang Jianguo 
Published: July 2017

AbstractA hierarchical nanofibrous tin‐oxide/silicon composite with tin oxide nanoparticles anchored on the silicon nanofiber surface is fabricated employing natural cellulose substance (ordinary filter paper) as structural template. Tin oxide gel is deposited uniformly onto the surface of the silicon nanofibers that prepared by magnesiothermic reduction of the silica replica of the filter paper, and thereafter, the as‐prepared tin‐oxide−gel/silicon nanocomposite is calcined in argon atmosphere to yield the tin‐oxide/silicon nanocomposite. The resulted tin‐oxide/silicon nanocomposite possesses a hierarchical network structure that inherited from the initial cellulose substance. When the nanocomposite is evaluated as an anode material in lithium‐ion batteries, it exhibits superior lithium storage properties compared with the pure silicon nanofiber and tin oxide powder matters. For such a nanocomposite with 58.8 wt% tin oxide content delivers a specific reversible capacity of 547.8 mAh g−1 after 150 discharge/charge cycles at 100 mA g−1. The improved lithium storage performances are attributed to the unique three‐dimensional hierarchical porous network structure of the nanocomposite, high dispersed fine tin oxide nanoparticles on the silicon nanofiber surface, as well as the synergistic effects between the silicon nanofibers and the tin oxide nanoparticles on the lithium storage.
Development of an energy‐dispersive X‐ray spectroscopy analyzer employing superconducting tunnel junction array detectors toward nanometer‐scale elemental mapping
Authors: Fujii Go , Ukibe Masahiro , Shiki Shigetomo , Ohkubo Masataka 
Published: July 2017

Energy‐dispersive X‐ray detectors based on superconducting tunnel junctions (STJs) exhibit at best energy resolution of about 5 eV in full width at half‐maximum for soft X‐rays with energy levels of less than ~1 keV as well as a large sensitive area (>1 mm2) and a high counting rate capability (>500 kcps). We have developed an energy‐dispersive X‐ray spectroscopy analyzer combined with a scanning electron microscope and STJs to realize elemental mapping with high energy‐resolving power. To improve the collection efficiency of the fluorescence X‐rays, a polycapillary collimating X‐ray lens was installed in the analyzer. The overall system efficiency of the analyzer was more than 1 × 10−4 sr in the soft X‐ray range. Its counting rate performance for the N‐Kα line was 9.4 cps/nA, near that of setups comprising an electron probe microanalyzer and wavelength‐dispersive X‐ray spectrometers (WDSs). By improving the X‐ray optics, the counting rate is expected to be increased more than 600‐fold. The energy resolution of the developed analyzer was assessed according to the full width at half‐maximum of the N‐Kα peak, which was measured to be 10 eV, indicating an energy resolution about 7 times better than that of conventional X‐ray spectroscopy analyzers employing silicon drift detectors (SDDs). These results indicate that the improved analyzer employing STJs can realize both the high throughputs of SDDs and the high energy resolution of WDSs. Copyright © 2017 John Wiley & Sons, Ltd.