bluuebunny/crossref_metadata_2025_split huggingface dataset:
Myopericarditis in a patient with hepatitis C and cryoglobulinemic renal disease
Authors: Ali Mohamoud A. , Kayani Waqas Z. , Linzie Bradley M. , Punjabi Gopal V. , Wetmore James B. 
Published: March 2017

Key Clinical MessageAlthough cryoglobulinemia is a well‐appreciated complication of hepatitis C (HC), myopericarditis with resulting pericardial effusion is extremely rare, especially in the absence of a liver transplant. In patients with HC, pericardial effusion with impending tamponade can be a florid and potentially life‐threatening manifestation of multiorgan cryoglobulinemic disease.
Vapor Phase Hydrogenolysis of Furanics Utilizing Reduced Cobalt Mixed Metal Oxide Catalysts
Authors: Sulmonetti Taylor P. , Hu Bo , Ifkovits Zachary , Lee Sungsik , Agrawal Pradeep K. , Jones Christopher W. 
Published: March 2017

AbstractVapor phase hydrogenolysis of both furfuryl alcohol and furfural are investigated over reduced Co based mixed metal oxides derived from the calcination of a layered double hydroxide precursor. Although a reduced cobalt‐aluminum oxide sample displays promising selectivity towards 2‐methylfuran (2‐MF) production, the addition of an Fe dopant into the oxide matrix significantly enhances the activity and selectivity per gram of catalyst. Approximately 82 % 2‐MF yield is achieved at high conversion if furfuryl alcohol is fed into the reactor at 180 °C over the reduced 3Co‐0.25Fe‐0.75Al catalyst. Based on structural characterization studies including temperature‐programmed reduction (TPR), X‐ray photoelectron spectroscopy (XPS), and in situ X‐ray absorption spectroscopy (XAS) it is suggested that Fe facilitates the reduction of Co, allowing for formation of more metallic species. Overall, this study demonstrates that non‐precious metal catalysts offer promise for the selective conversion of a key biomass oxygenate to a proposed fuel additive.
Relationship between Acid–Base Properties and the Activity of ZrO2‐Based Catalysts for the Cannizzaro Reaction of Pyruvaldehyde to Lactic Acid
Authors: Albuquerque Elise M. , Borges Luiz E. P. , Fraga Marco A. , Sievers Carsten 
Published: March 2017

AbstractThe Cannizzaro reaction of pyruvaldehyde to lactic acid is investigated in a flow reactor with ZrO2 catalysts with different structures and acid–base properties. The results show that a difference in the crystalline structures of two ZrO2 polymorphs strongly affects the conversion of pyruvaldehyde. The monoclinic phase of zirconia is the most active for this reaction. A good correlation is observed between the reaction rate and the concentration of Lewis acid sites of sufficient strength, which shows that these sites play a major role in the reaction. A reaction mechanism is proposed involving coordinatively unsaturated Zr4+ cations as sites for activating pyruvaldehyde molecules, whereas Zr4+−O2− pairs generate terminal OH groups through water dissociation.
Platinum‐Catalyzed Multicomponent Alcoholysis/Hydrosilylation and Bis‐hydrosilylation of Alkynes with Dihydrosilanes
Authors: Xu Jian‐Xing , Chen Mu‐Yi , Zheng Zhan‐Jiang , Cao Jian , Xu Zheng , Cui Yu‐Ming , Xu Li‐Wen 
Published: March 2017

AbstractA new method for the hydrosilylation of alkynes controlled by a platinum catalyst with a monophosphine ligand (called TBSO‐MOP) was explored. The platinum‐catalyzed multicomponent and sequential silylation reaction involving alkynes, alcohols, and dihydrosilanes resulted in the highly stereoselective and high‐yielding construction of functional (E)‐vinylsilyl ethers. Moreover, the one‐pot bis‐hydrosilylation of terminal alkynes with dihydrosilanes was also achieved with the same platinum catalyst system.
Asymmetric Autoamplification in the Oxidative Kinetic Resolution of Secondary Benzylic Alcohols Catalyzed by Manganese Complexes
Authors: Talsi Evgenii P. , Samsonenko Denis G. , Bryliakov Konstantin P. 
Published: March 2017

AbstractHerein, chiral Mn–aminopyridine complexes have been shown to catalyze the oxidation of alkylarenes to enantiomerically enriched 1‐arylalkanols with hydrogen peroxide. The observed enantiomeric excess values result from the direct enantioselective benzylic C−H hydroxylation, accompanied by stereoconvergent oxidative kinetic resolution of the resulting alcohol. Testing several (S,S)‐bipyrrolidine derived Mn complexes has revealed a novel catalyst (6) that exhibits the best kinetic resolution in the series (krel up to 8.8), along with sufficient reactivity and efficiency (>1000 catalytic turnovers). The mechanistic study of the Mn‐mediated alcohol oxidation witnesses electrophilic active species (ρ=−1.2), with rate‐limiting H abstraction (kH/kD=2.2), followed by oxygen rebound and dehydration of the resulting gem‐diol to form the ketone. Intriguingly, while for the resolution of the relatively bulky 1,2‐diphenylethanol, krel is virtually constant throughout the reaction, for less bulky alcohols, krel increases with increasing conversion, in line with the rising optical purity of the 1‐arylalkanol. The latter participates in the oxidation as an auxiliary ligand, assisting the chiral recognition. This effect is related to the previously described asymmetric autocatalysis and asymmetric autoinduction, but is not identical with either of those, with the differences being discussed. To unambiguously identify this effect, the term asymmetric autoamplification (chiral autoamplification) is proposed.
Analysis of the Potential for Improvement of Chemical‐Energy Transformation Processes
Authors: Adametz Patrick , Baumgärtner Andrea , Kohler Tobias , Obermeier Jonas , Siebert Daniel , Müller Karsten 
Published: March 2017

AbstractMuch research aims to improve the efficiency of energy processes. However, it is often not clear where the biggest potential for improvement lies. Crucial for a namable improvement is a realistic chance for advancing the respective element as well as a significant influence of the respective element on the overall performance. A study on the potential for improving the efficiency of five exemplary chemical‐energy systems is presented. It was found that replacing working substances by alternatives with better enthalpies of reactions or solubility behavior carries huge potential for improving energy processes. However, in most cases there is little potential, for example, in lower heat capacity, even though heat capacity highly influences the efficiency of the processes.
Influence of TiO2‐Layer Thickness of Spray‐Coated Glass Beads on Their Photocatalytic Performance
Authors: Holze Susann , Krüger Benjamin , Hoffmann Torsten , Bück Andreas , Schwidder Michael 
Published: March 2017

AbstractTiO2 is a suitable catalyst for potential photocatalytic processes, e.g., in wastewater treatment. For a technical realization of such processes, the application of immobilized TiO2 in a continuous process would be desirable. However, since UV radiation has a limited penetration depth into a packed bed of pure TiO2, supporting it on UV‐transparent glass beads offers the possibility to implement continuous photocatalytic processes in a fixed‐bed reactor. Considering this fact, glass beads were coated with TiO2 powder in a fluidized‐bed reactor. The coated glass beads with varying TiO2 layer thickness were tested in the photocatalytic degradation of methylene blue, and the influence of an addition of methyl cellulose during the coating process on the photocatalytic performance was investigated.
Solubility Studies of Sodium Azide in Liquid Ammonia by In Situ Ultrasonic Velocity Measurement
Authors: Baser Hasan , Schwieger Wilhelm , Freitag Detlef , Steigerwald Thomas G. , Schluecker Eberhard 
Published: March 2017

AbstractUltrasonic velocity measurement data has been established as a simple and convenient tool to determine different thermodynamic properties of liquids and solutions. Such measurements were carried out in situ to determine the solubility of NaN3 in liquid ammonia within a defined temperature range. Different mixtures of NaN3 in ammonia were prepared and the ultrasonic velocities of these mixtures were measured within this temperature range in order to compile calibration curves. Further, these calibration curves were used to calculate the solubility in a saturated solution.
Ultrafine TiO2 Nanoparticles Confined in N‐Doped Porous Carbon Networks as Anodes of High‐Performance Sodium‐Ion Batteries
Authors: Zhao Xuebo , Yan Chunliu , Gu Xin , Li Liangjun , Dai Pengcheng , Li Dawei , Zhang Hongyu 
Published: March 2017

AbstractTiO2‐based nanocomposites with rationally designed size, structure, and composition are highly desirable for Na‐ion storage. In this work, various TiO2/N‐doped porous carbon nanocomposites (TiO2/NC) have been fabricated by directly carbonizing NH2‐MIL‐125(Ti) at different temperatures. These TiO2/NC nanocomposites exhibit unique structure features, such as ultrafine TiO2 nanoparticles, micro‐mesoporous structure, and N‐doped carbon coating, which can shorten the Na‐ion diffusion distance, enhance the electronic conductivity, and prevent nano‐sized TiO2 from aggregation. When applied as sodium‐ion battery anodes, TiO2/NC‐600 exhibits the best sodium storage properties among the TiO2/NC nanocomposites produced at different carbonization temperatures. Correlations between electrochemical properties and size/structure/composition of the TiO2/NC nanocomposites are disclosed. TiO2/NC‐600 delivers a high reversible capacity of 190 mA h g−1 for up to 500 cycles at 1 C (1 C=335 mA g−1), an ultrahigh capacity of 76 mA h g−1 at a high rate of 20 C, and an excellent long‐term cycling stability with a capacity of 159 mA h g−1 retained after 2500 cycles at 5 C. The outstanding sodium storage performance of TiO2/NC‐600 is attributed to an appropriate crystalline structure, particle size, and high nitrogen‐doping content.
Solvent‐Controlled Phase Transition of a CoII‐Organic Framework: From Achiral to Chiral and Two to Three Dimensions
Authors: Wang Xing‐Po , Chen Wen‐Miao , Qi Hao , Li Xiao‐Yi , Rajnák Cyril , Feng Zhen‐Yu , Kurmoo Mohamedally , Boča Roman , Jia Chun‐Jiang , Tung Chen‐Ho , Sun Di 
Published: March 2017

AbstractAn unprecedented reversible dynamic transformation is reported in a metal‐organic framework involving bond formation, which is accompanied by two important structural changes; achiral to chiral and two‐ to three‐dimensions. Using two bent organic ligands (diimpym=4,6‐di(1H‐imidazol‐1‐yl)pyrimidine; H2npta=5‐nitroisophthalic acid) and CoII(NO3)2⋅6 H2O the coordination polymer Co(diimpym)(npta)⋅CH3OH, (1⋅CH3OH), was obtained solvothermally. Its structure consists of knitted pairs of square layers (44‐sql net) of five‐coordinated Co and disordered methanol, and it crystallized in the achiral Pbca space group at room temperature. It undergoes a single crystal to single crystal (SC‐SC) transformation to a 3D interpenetrated framework (α‐polonium‐type net, pcu) of six‐coordinated Co and ordered methanol in the chiral P212121 space group below 220 K. Most unusual is the dynamic temperature‐dependent shortening of a Co⋅⋅⋅O connection from a non‐bonded 2.640 Å (298 K) to a bonded 2.347 Å distance (100 K) transforming the square pyramidal cobalt polyhedron to a distorted octahedron. The desolvated crystals (1) obtained at 480 K retain the full crystallinity and crystallize in the achiral Pbca space group between 100 and 298 K but the dynamic shortening of the Co⋅⋅⋅O distance connecting the layers into the 3D pcu framework structure is observed. Following post‐synthetic insertion of ethanol (1⋅CH3CH2OH) it does not exhibit the transformation and retains the knitted 2D achiral Pbca structure for all temperatures (100–298 K) and the ethanol is always disordered. The structural analyses thus conclude that the ordering of the methanol induces the chirality while the available space controls the dynamic motion of the knitted 2D networks into the 3D interpenetrated framework. Consequently, 1 selectively adsorbs CO2 to N2 and exhibits Type‐III isotherms indicating dynamic motion of the 2D networks to accommodate the CO2 at 273 and 298 K in contrast to the rigidity of the 3D framework at 77 K preventing N2 from penetrating the solid. The magnetic properties are also reported.
Site of Metabolism Prediction Based on ab initio Derived Atom Representations
Authors: Finkelmann Arndt R. , Göller Andreas H. , Schneider Gisbert 
Published: March 2017

AbstractMachine learning models for site of metabolism (SoM) prediction offer the ability to identify metabolic soft spots in low‐molecular‐weight drug molecules at low computational cost and enable data‐based reactivity prediction. SoM prediction is an atom classification problem. Successful construction of machine learning models requires atom representations that capture the reactivity‐determining features of a potential reaction site. We have developed a descriptor scheme that characterizes an atom's steric and electronic environment and its relative location in the molecular structure. The partial charge distributions were obtained from fast quantum mechanical calculations. We successfully trained machine learning classifiers on curated cytochrome P450 metabolism data. The models based on the new atom descriptors showed sustained accuracy for retrospective analyses of metabolism optimization campaigns and lead optimization projects from Bayer Pharmaceuticals. The results obtained demonstrate the practicality of quantum‐chemistry‐supported machine learning models for hit‐to‐lead optimization.
Adjuvant radiation therapy, androgen deprivation, and docetaxel for high‐risk prostate cancer postprostatectomy: Results of NRG Oncology/RTOG study 0621
Authors: Hurwitz Mark D. , Harris Jonathan , Sartor Oliver , Xiao Ying , Shayegan Bobby , Sperduto Paul W. , Badiozamani Kasra R. , Lawton Colleen A. F. , Horwitz Eric M. , Michalski Jeff M. , Roof Kevin , Beyer David C. , Zhang Qiang , Sandler Howard M. 
Published: March 2017

BACKGROUNDPhase 3 trials have demonstrated a benefit from adjuvant radiation therapy (ART) for men who have adverse factors at radical prostatectomy (RP). However, some patients have a high risk of progression despite ART. The role of systemic therapy with ART in this high‐risk group remains to be defined.METHODSPatients who had either a post‐RP prostate‐specific antigen (PSA) nadir > 0.2 ng/mL and a Gleason score ≥7 or a PSA nadir ≤0.2 ng/mL, a Gleason score ≥8, and a pathologic tumor (pT) classification ≥ pT3 received 6 months of androgen‐deprivation therapy (ADT) plus radiotherapy and 6 cycles of docetaxel. The primary objective was to assess whether the addition of ADT and docetaxel to ART resulted in a freedom from progression (FFP) rate ≥ 70% compared with an expected rate of 50%. Multivariate logistic and Cox regression analyses were used to model associations between factors and outcomes.RESULTSIn total, 74 patients were enrolled. The median follow‐up was 4.4 years. The pathologic tumor classification was pT2 in 4% of patients, pT3 in 95%, and pT4 in 1%. The Gleason score was 7 in 18% of patients and ≥8 in 82%. Post‐RP PSA levels were ≤0.2 ng/mL in 53% of patients and >0.2 ng/mL in 47%. The 3‐year FFP rate was 73% (95% confidence interval, 61%‐83%), and the 3‐year cumulative incidence of biochemical, distant, and local failure was 26%, 7%, and 0%, respectively. In multivariate models, postprostatectomy PSA nadir was associated with 3‐year FFP, Gleason score, and PSA with biochemical failure. Grade 3 and 4 neutropenia was common; however, only 3 episodes of febrile neutropenia occurred. Late toxicities were not impacted by the addition of systemic therapy.CONCLUSIONSCombined ADT, docetaxel, and ART for men with high‐risk prostate cancer after prostatectomy exceeded the prespecified study endpoint of 70% 3‐year FFP. Phase 3 trials assessing combined local and systemic therapies for these high‐risk patients are warranted. Cancer 2017;123:2489–96. © 2017 American Cancer Society.
Survival benefit needed to undergo chemotherapy: Patient and physician preferences
Authors: Vaz‐Luis Ines , O'Neill Anne , Sepucha Karen , Miller Kathy D. , Baker Emily , Dang Chau T. , Northfelt Donald W. , Winer Eric P. , Sledge George W. , Schneider Bryan , Partridge Ann H. 
Published: March 2017

BACKGROUNDPublished studies have suggested that most patients with early stage breast cancer are willing, for modest survival benefits, to receive 6 months of adjuvant cyclophosphamide, methotrexate, and 5‐fluorouracil, an older regimen that is used infrequently today. We examined preferences regarding the survival benefit needed to justify 6 months of a contemporary chemotherapy regimen.METHODSThe Eastern Cooperative Oncology Group Protocol 5103 was a phase 3 trial that randomized breast cancer patients to receive standard adjuvant doxorubicin, cyclophosphamide, and paclitaxel with either bevacizumab or placebo. Serial surveys to assess quality of life were administered to patients enrolled between January 1, 2010, and June 8, 2010. Survival benefit needed to justify 6 months of chemotherapy by patients was collected at the 18‐month assessment. A parallel survey was sent to physicians who had enrolled patients in the study.RESULTSOf 519 patients who had not withdrawn at a time point earlier than 18 months, 87.8% responded to this survey. A total of 175 physicians participated. We found considerable variation in patient preferences, particularly for modest survival benefits: for 2 months of benefit, 57% would consider 6 months of chemotherapy, whereas 96% of patients would consider 6 months of chemotherapy for 24 months. Race and education were associated with the choices. Physicians who responded were less likely to accept chemotherapy for modest benefit.CONCLUSIONSAmong patients who received contemporary adjuvant chemotherapy in a randomized controlled trial, we found substantial variation in preferences regarding benefits that justified undergoing chemotherapy. Differences between patients' and physicians' choices were also apparent. Eliciting preferences regarding risks and benefits of adjuvant chemotherapy is critical. Cancer 2017;123:2821–28. © 2017 American Cancer Society.
Morphological and neurochemical differences in peptidergic nerve fibers of the mouse vagina
Authors: Barry Christine M. , Ji Esther , Sharma Harman , Beukes Lara , Vilimas Patricia I. , DeGraaf Yvette C. , Matusica Dusan , Haberberger Rainer V. 
Published: March 2017

AbstractThe vagina is innervated by a complex arrangement of sensory, sympathetic, and parasympathetic nerve fibers that contain classical transmitters plus an array of neuropeptides and enzymes known to regulate diverse processes including blood flow and nociception. The neurochemical characteristics and distributions of peptide‐containing nerves in the mouse vagina are unknown. This study used multiple labeling immunohistochemistry, confocal maging and analysis to investigate the presence and colocalization of the peptides vasoactive intestinal polypeptide (VIP), calcitonin‐gene related peptide (CGRP), substance P (SP), neuropeptide tyrosine (NPY), and the nitric oxide synthesizing enzyme neuronal nitric oxide synthase (nNOS) in nerve fibers of the murine vaginal wall. We compared cervical and vulvar areas of the vagina in young nullipara and older multipara C57Bl/6 mice, and identified differences including that small ganglia were restricted to cervical segments, epithelial fibers were mainly present in vulvar segments and most nerve fibers were found in the lamina propria of the cervical region of the vagina, where a higher number of fibers containing immunoreactivity for VIP, CGRP, SP, or nNOS were found. Two populations of VIP‐containing fibers were identified: fibers containing CGRP and fibers containing VIP but not CGRP. Differences between young and older mice were present in multiple layers of the vaginal wall, with older mice showing overall loss of innervation of epithelium of the proximal vagina and reduced proportions of VIP, CGRP, and SP containing nerve fibers in the distal epithelium. The distal vagina also showed increased vascularization and perivascular fibers containing NPY. Immunolabeling of ganglia associated with the vagina indicated the likely origin of some peptidergic fibers. Our results reveal regional differences and age‐ or parity‐related changes in innervation of the mouse vagina, effecting the distribution of neuropeptides with diverse roles in function of the female genital tract.
Multi‐scale navigation of large trace data: A survey
Authors: Ezzati‐Jivan Naser , Dagenais Michel R. 
Published: March 2017

SummaryDynamic analysis through execution traces is frequently used to analyze the runtime behavior of software systems. However, tracing long running executions generates voluminous data, which are complicated to analyze and manage. Extracting interesting performance or correctness characteristics out of large traces of data from several processes and threads is a challenging task. Trace abstraction and visualization are potential solutions to alleviate this challenge. Several efforts have been made over the years in many subfields of computer science for trace data collection, maintenance, analysis, and visualization. Many analyses start with an inspection of an overview of the trace, before digging deeper and studying more focused and detailed data. These techniques are common and well supported in geographical information systems, automatically adjusting the level of details depending on the scale. However, most trace visualization tools operate at a single level of representation, which are not adequate to support multilevel analysis. Sophisticated techniques and heuristics are needed to address this problem. Multi‐scale (multilevel) visualization with support for zoom and focus operations is an effective way to enable this kind of analysis. Considerable research and several surveys are proposed in the literature in the field of trace visualization. However, multi‐scale visualization has yet received little attention. In this paper, we provide a survey and methodological structure for categorizing tools and techniques aiming at multi‐scale abstraction and visualization of execution trace data and discuss the requirements and challenges faced to be able to meet evolving user demands.
Which is the best algorithm for virtual machine placement optimization?
Authors: Mann Zoltán Ádám , Szabó Máté 
Published: March 2017

SummaryOne of the key problems for Infrastructure‐as‐a‐Service providers is finding the optimal allocation of virtual machines on the physical machines available in the provider's data center. Since the allocation has significant impact on operational costs as well as on the performance of the accommodated applications, several algorithms have been proposed for the virtual machine placement problem. So far, no objective comparison of the proposed algorithms has been provided; therefore, it is not known which one works best or what factors influence the performance of the algorithms. In this paper, we present an environment and methodology for such comparisons and compare 7 different algorithms using the proposed environment and methodology. Our results showcase differences of up to 66% between the effectiveness of different algorithms on the same real‐world workload traces, thus underlining the importance of objectively comparing the performance of competing algorithms.