bluuebunny/crossref_metadata_2025_split huggingface dataset:
FeOOH@Metal–Organic Framework Core–Satellite Nanocomposites for the Serum Metabolic Fingerprinting of Gynecological Cancers
Authors: Pei Congcong , Liu Chao , Wang You , Cheng Dan , Li Rongxin , Shu Weikang , Zhang Chaoqi , Hu Wenli , Jin Aihua , Yang Yannan , Wan Jingjing 
Published: April 2020

AbstractHigh‐throughput metabolic analysis is of significance in diagnostics, while tedious sample pretreatment has largely hindered its clinic application. Herein, we designed FeOOH@ZIF‐8 composites with enhanced ionization efficiency and size‐exclusion effect for laser desorption/ionization mass spectrometry (LDI‐MS)‐based metabolic diagnosis of gynecological cancers. The FeOOH@ZIF‐8‐assisted LDI‐MS achieved rapid, sensitive, and selective metabolic fingerprints of the native serum without any enrichment or purification. Further analysis of extracted serum metabolic fingerprints successfully discriminated patients with gynecological cancers (GCs) from healthy controls and also differentiated three major subtypes of GCs. Given the low cost, high‐throughput, and easy operation, our approach brings a new dimension to disease analysis and classification.
Refinement of Copper(II) Azide with 1‐Alkyl‐5H‐tetrazoles: Adaptable Energetic Complexes
Authors: Wurzenberger Maximilian H. H. , Lommel Marcus , Gruhne Michael S. , Szimhardt Norbert , Stierstorfer Jörg 
Published: April 2020

AbstractA concept for stabilizing highly sensitive and explosive copper(II) azide with 1‐N‐substituted tetrazoles is described. It was possible to stabilize the system by the use of highly endothermic, nitrogen‐rich ligands. The sensitivities of the resulting energetic copper coordination compounds can be tuned further by variation of the alkyl chain of the ligands and by phlegmatization of the complexes with classical additives during the synthesis. It is demonstrated, using the compound based on 1‐methyl‐5H‐tetrazole ([Cu(N3)2(MTZ)], 1) that this class of complexes can be applied as a potential replacement for both lead azide (LA) and lead styphnate (LS). The complex was extensively investigated according to its chemical (elemental analysis, single‐crystal and powder X‐ray diffraction, IR spectroscopy, scanning electron microscopy) and physico‐chemical properties (differential thermal analysis, sensitivities towards impact, friction, and electrostatic discharge) compared to pure copper(II) azide.
Rhes Tunnels: A Radical New Way of Communication in the Brain's Striatum?
Authors: Subramaniam Srinivasa 
Published: April 2020

AbstractRas homolog enriched in the striatum (Rhes) is a striatal enriched protein that promotes the formation of thin membranous tubes resembling tunneling nanotubes (TNT)—“Rhes tunnels”—that connect neighboring cell and transport cargoes: vesicles and proteins between the neuronal cells. Here the literature on TNT‐like structures is reviewed, and the implications of Rhes‐mediated TNT, the mechanisms of its formation, and its potential in novel cell‐to‐cell communication in regulating striatal biology and disease are emphasized. Thought‐provoking ideas regarding how Rhes‐mediated TNT, if it exists, in vivo, would radically change the way neurons communicate in the brain are discussed.
Evaluation of simulation systems suitable for teaching compiler construction courses
Authors: Stamenković Srećko , Jovanović Nenad , Chakraborty Pinaki 
Published: April 2020

AbstractInstructors find it challenging to teach the compiler construction course, because the course introduces students to several abstract concepts and complex algorithms. Simulation tools enable students to visualize the theoretical concepts, give them a platform for experimentation, and provide them accurate results of their experiments instantaneously. This paper offers a review of 16 simulation systems suitable for teaching the compiler construction course. Evaluation criteria have been defined, and they have been used in the process of evaluation of the selected simulators. The results of the evaluation will be useful to instructors when choosing a simulator suitable for teaching their courses.
Alkane Shape‐ and Size‐Recognized Selective Vapor Sorption in “Channel‐Like” Crystals Based on Thiacalixarene Assemblies
Authors: Yamada Manabu , Uemura Fumiya , Kunda Uma Maheswara Rao , Tanno Takenori , Katagiri Hiroshi , Hamada Fumio 
Published: April 2020

AbstractAlkanes composed of C−C and C−H show a low electric polarization, and therefore, there is only very weak interaction between alkanes and adsorbents. Thus, it is difficult to separate a specific alkane from a mixture of alkanes by adsorption. Here, two activated “channel‐like” crystals generated from brominated thiacalix[4]arene propyl ethers, which adopt 1,3‐alternate and partial cone conformations, recognize specific alkane vapors depending on alkane‐shape and ‐size, sorting in three‐type alkane guests such as linear, branched, and cyclic alkanes. Two activated crystals, which are prepared by removal of solvent upon heating under reduced pressure, incorporate branched and/or cyclic alkane vapors by a unique “gate‐opening” mechanism via a crystal transformation in the process. Linear alkane vapors do not trigger gate opening and are not taken up by the activated crystals. The shape and size molecular‐recognition properties of the activated crystals promises considerable usefulness for the separation of linear, branched, and cyclic alkanes.
Steering Site‐Selectivity in Transition Metal‐Catalyzed C−H Bond Functionalization: the Challenge of Benzanilides
Authors: Gramage‐Doria Rafael 
Published: April 2020

AbstractSelective C−H bond functionalization catalyzed by metal complexes have completely revolutionized the way in which chemical synthesis is conceived nowadays. Typically, the reactivity of a transition metal catalyst is the key to control the site‐, regio‐ and/or stereo‐selectivity of a C−H bond functionalization. Of particular interests are molecules that contain multiple C−H bonds prone to undergo C−H bond activations with very similar bond dissociation energies at different positions. This is the case of benzanilides, relevant chemical motifs that are found in many useful fine chemicals, in which two C−H sites are present in chemically different aromatic fragments. In the last years, it has been found that depending on the metal catalyst and the reaction conditions, the amide motif might behave as a directing group towards the metal‐catalyzed C−H bond activation in the benzamide site or in the anilide site. The impact and the consequences of such subtle control of site‐selectivity are herein reviewed with important applications in carbon‐carbon and carbon‐heteroatom bond forming processes. The mechanisms unraveling these unique transformations are discussed in order to provide a better understanding for future developments in the field of site‐selective C−H bond functionalization with transition metal catalysts.
Gold‐Catalyzed [3+2] Carbocycloaddition Reaction of Pinacol Alkenylboronates: Stereospecific Synthesis of Boryl‐Functionalized Cyclopentene Derivatives
Authors: Yamamoto Kota , López Enol , Barrio Pablo , Borge Javier , López Luis A. 
Published: April 2020

AbstractGold‐catalysis has enabled new synthetic opportunities in the chemistry of vinyldiazo compounds. Herein, we report the gold‐catalyzed reaction of stabilized vinyldiazo compounds with pinacol alkenylboronates to provide boryl‐functionalized cyclopentene derivatives through a formal [3+2] carbocycloaddition reaction, a very unusual pathway in alkenylboronate chemistry. This reaction proceeds with high regio‐ and stereoselectivity. The synthetic usefulness of the resulting borylated cyclopentene derivatives toward the synthesis of densely functionalized cyclopentanoids is also demonstrated.
Assembly of a Ternary Metallopeptide Complex at Specific DNA Sites Mediated by an AT‐Hook Adaptor
Authors: Learte‐Aymamí Soraya , Rodríguez Jéssica , Vázquez M. Eugenio , Mascareñas José L. 
Published: April 2020

AbstractThe nickel(II)‐mediated self‐assembly of a multimeric DNA binder is described. The binder is composed of two metal‐chelating peptides derived from a bZIP transcription factor (brHis2) and one short AT‐hook domain equipped with two bipyridine ligands (HkBpy2). These peptides reversibly assemble in the presence of NiII ions at selected DNA sequences of 13 base pairs.
Bulk Nanostructuring of Janus‐Type Metal Electrodes
Authors: Gao Dandan , Liu Si , Liu Rongji , Streb Carsten 
Published: April 2020

AbstractThe stable deposition of reactive nanostructures on metal electrodes is a key process for modern technologies including energy conversion/ storage, electrocatalysis or sensing. Here a facile, scalable route is reported, which allows the bulk nanostructuring of copper foam electrodes with metal, metal oxide or metal hydroxide nanostructures. A concentration‐gradient driven synthetic approach enables the fabrication of Janus‐type electrodes where one face features Cu(OH)2 nanowires, while the other face features CuO nanoflowers. Thermal or chemical conversion of the nanostructured surfaces into copper oxide or copper metal is possible whilst retaining the respective nanostructure morphologies. As proof of concept, the functionalized electrodes are promising in electrocatalytic water oxidation and water reduction reactions.
Small Gold(I) and Gold(I)–Silver(I) Clusters by C−Si Auration
Authors: Pei Xiao‐Li , Pereira Ana , Smirnova Ekaterina S. , Echavarren Antonio M. 
Published: April 2020

AbstractAuration of o‐trimethylsilyl arylphosphines leads to the formation of gold and gold–silver clusters with ortho‐metalated phosphines displaying 3c–2e Au−C−M bonds (M=Au/Ag). Hexagold clusters [Au6L4](X)2 are obtained by reaction of (L−TMS)AuCl with AgX, whereas reaction with AgX and Ag2O leads to gold–silver clusters [Au4Ag2L4](X)2. Oxo‐trigold(I) species [Au3O]+ were identified as the intermediates in the formation of the silver‐doped clusters. Other [Au5], [Au4Ag], and [Au12Ag4] clusters were also obtained. Clusters containing PAu−Au−AuP structural motif display good catalytic activity in the activation of alkynes under homogeneous conditions.
Spironolactone metabolite concentrations in decompensated heart failure: insights from the ATHENA‐HF trial
Authors: de Denus Simon , Leclair Grégoire , Dubé Marie‐Pierre , St‐Jean Isabelle , Zada Yassamin Feroz , Oussaïd Essaïd , Jutras Martin , Givertz Michael M. , Mentz Robert J. , Tang W.H. Wilson , Ferreira João Pedro , Rouleau Jean , Butler Javed , Kalogeropoulos Andreas P. 
Published: April 2020

ABSTRACTAimsIn Aldosterone Targeted Neurohormonal Combined with Natriuresis Therapy in Heart Failure (ATHENA‐HF), high‐dose spironolactone (100 mg daily) did not improve efficacy endpoints over usual care [placebo or continued low‐dose spironolactone (25 mg daily) in patients already receiving spironolactone] in the treatment of acute heart failure (HF). We hypothesized that low concentrations of the long‐acting active metabolites of spironolactone [canrenone and 7α‐thiomethylspironolactone (7α‐TMS)] in the high‐dose group could have contributed to these neutral results.Methods and resultsIn patients randomized to high‐dose spironolactone not previously treated with spironolactone (high‐dose‐naïve, n = 112), concentrations of canrenone and 7α‐TMS increased at 48 and 96 h compared to baseline, and between 48 and 96 h (all P < 0.005), indicating that steady‐state concentrations had not been reached by 48 h. In patients previously on low‐dose, high‐dose spironolactone (high‐dose‐previous, n = 37), concentrations of canrenone increased at 48 and 96 h compared to baseline (both P < 0.0005), with a marginal increase between 48 and 96 h (P = 0.0507). At 48 h, both high‐dose groups had higher concentrations of both metabolites than the low‐dose spironolactone group (P < 0.0001). Moreover, concentrations of both metabolites were higher in high‐dose‐previous vs. high‐dose‐naïve patients (P < 0.01), indicating that previous spironolactone use was significant, and that steady‐state has not been reached in high‐dose‐naïve patients at 48 h. We found limited and inconsistent evidence of correlation between metabolite concentrations and endpoints.ConclusionsLower‐than‐anticipated concentrations of spironolactone active metabolites were observed for at least 48 h in the high‐dose spironolactone group and may have contributed to the absence of pharmacological effects of spironolactone in the ATHENA‐HF trial.
Bond Activations Assisted by Redox Active Ligand Scaffolds
Authors: Khan Farheen Fatima , Chowdhury Abhishek Dutta , Lahiri Goutam Kumar 
Published: April 2020

AbstractInvited for the cover of this issue is the group of Professor Goutam Kumar Lahiri from the Indian Institute of Technology Bombay, India. The cover image shows a redox active ligand bound to a metal that brings about bond activation.
Numerical modeling of fracture process using a new fracture constitutive model with applications to 2D and 3D engineering cases
Authors: Chen Junchao , Zhou Lei , Chemenda Alexandre I. , Xia Binwei , Su Xiaopeng , Shen Zhonghui 
Published: April 2020

AbstractThe overwhelming majority of experimental and numerical tests show the dependence of mechanical response on discontinuities (such as joints, faults, and bedding plane). In this study, fracture process is numerically investigated using finite‐difference method. A quasi‐continuum model (assuming that the real rock mass represents the sum of intact rock and fracture) has been developed to describe the fracture propagation in a fractured rock. First, this model has been validated against the experimental results and was shown to simulate satisfactorily the fracture propagation in the tensile, shear as well as the mixed (tensile and shear) modes. This model then has been used to investigate the fracture processes during the 2D long‐wall mining and 3D pillar failure. According to the 2D and 3D simulations, it was found that: (a) this model can provide a new reasonable approach to simulating fracture processes in either 2D or 3D cases; (b) roof failure is mainly caused by shear fractures rather than tensile fractures during the 2D long‐wall mining.
Gene‐based and pathway‐based testing for rare‐variant association in affected sib pairs
Authors: Romanescu Razvan G. , Green Jessica , Andrulis Irene L. , Bull Shelley B. 
Published: April 2020

AbstractNext generation sequencing technologies have made it possible to investigate the role of rare variants (RVs) in disease etiology. Because RVs associated with disease susceptibility tend to be enriched in families with affected individuals, study designs based on affected sib pairs (ASP) can be more powerful than case–control studies. We construct tests of RV‐set association in ASPs for single genomic regions as well as for multiple regions. Single‐region tests can efficiently detect a gene region harboring susceptibility variants, while multiple‐region extensions are meant to capture signals dispersed across a biological pathway, potentially as a result of locus heterogeneity. Within ascertained ASPs, the test statistics contrast the frequencies of duplicate rare alleles (usually appearing on a shared haplotype) against frequencies of a single rare allele copy (appearing on a nonshared haplotype); we call these allelic parity tests. Incorporation of minor allele frequency estimates from reference populations can markedly improve test efficiency. Under various genetic penetrance models, application of the tests in simulated ASP data sets demonstrates good type I error properties as well as power gains over approaches that regress ASP rare allele counts on sharing state, especially in small samples. We discuss robustness of the allelic parity methods to the presence of genetic linkage, misspecification of reference population allele frequencies, sequencing error and de novo mutations, and population stratification. As proof of principle, we apply single‐ and multiple‐region tests in a motivating study data set consisting of whole exome sequencing of sisters ascertained with early onset breast cancer.
A new mathematical approach to the bleaching process of edible oils
Authors: Deniz Celal Utku , Bilici İbrahim , Tuncer Mehmet 
Published: April 2020

AbstractBACKGROUNDAs energy costs are constantly increasing, industries need to consider efficiency in all processes. Vegetable oils, which are among the daily staple foods, have large energy‐consuming processes during refining. Bleaching, one of the most important of these processes, is a process in which energy is used abundantly. In this study, system parameters of bleaching earths were experimentally investigated for a factory that processes soybean and sunflower oil.RESULTSThe bleaching earth used was characterized using X‐ray diffraction and Brunauer–Emmett–Teller (BET) techniques, while the oils at the process outlet were analyzed according to ASTM standards. The amount of bleaching earth used and bleaching time were used as independent parameters, and color, acid and peroxide number values were determined. Furthermore, through the use of gathered experimental data, a model was developed to predict the color of products under different operating conditions. Two different approaches were used to estimate the color values of oils. According to the polynomial and thin plate spline approaches, 2–2.5 wt% bleaching earth and 60–80 min bleaching time were determined as optimum conditions.CONCLUSIONIt was determined that the ratio of bleaching earth and the bleaching time had a serious effect on the color, but their effects on acid and peroxide numbers were limited in comparison. There was no linear relationship between the bleaching time and the color change, and the excess time had a negative effect on the bleaching process depending on the amount of the bleaching earth. © 2020 Society of Chemical Industry
Legacy phosphorus concentration–discharge relationships in surface runoff and tile drainage from Ohio crop fields
Authors: Osterholz William R. , Hanrahan Brittany R. , King Kevin W. 
Published: April 2020

AbstractLegacy phosphorus (P) in agricultural soils can be transported to surface waters via runoff and tile drainage, where it contributes to the development of harmful and nuisance algal blooms and hypoxia. However, a limited understanding of legacy P loss dynamics impedes the identification of mitigation strategies. Edge‐of‐field data from 41 agricultural fields in northwestern Ohio, USA, were used to develop regressions between legacy P concentrations (C) and discharge (Q) for two P fractions: total P (TP) and dissolved reactive P (DRP). Tile drainage TP concentration (CTP) and DRP concentration (CDRP) both increased as Q increased, and CTP tended to increase at a greater rate than CDRP. Surface runoff showed greater variation in C–Q regressions, indicating that the response of TP and DRP to elevated Q was field specific. The relative variability of C and Q was explored using a ratio of CVs (CVC/CVQ), which indicated that tile drainage TP and DRP losses were chemodynamic, whereas losses via surface runoff demonstrated both chemodynamic and chemostatic behavior. The chemodynamic behavior indicated that legacy P losses were strongly influenced by variation in P source availability and transport pathways. In addition, legacy P source size influenced C, as demonstrated by a positive relationship between soil‐test P and the CTP and CDRP in both tile drainage and surface runoff. Progress towards legacy P mitigation will require further characterization of the drivers of variability in CTP and CDRP, including weather‐, soil‐, and management‐related factors.
Epidemiological analysis of COVID‐19 and practical experience from China
Authors: Ye Qing , Wang Bili , Mao Jianhua , Fu Junfen , Shang Shiqiang , Shu Qiang , Zhang Ting 
Published: April 2020

AbstractThe rapid spread of the epidemic has aroused widespread concern in the international community. Severe acute respiratory syndrome coronavirus 2 (SARS‐COV‐2) was first reported in China, with bats as the likely original hosts and pangolins as potential intermediate hosts. The current source of the disease is mainly patients infected with SARS‐COV‐2. Patients in the incubation period may also become sources of infection. The virus is mainly transmitted via respiratory droplets and contact, and the population is generally susceptible. The epidemic has progressed through the local outbreak stage and community transmission stage due to exposure at Wuhan's Huanan wholesale seafood market and is now in the stage of large‐scale transmission due to the spread of the epidemic. The basic productive number (R0) at the beginning of the epidemic was 2.2, with an average incubation period of 5.2 days. The proportion of critically ill patients was 23.4%, the mortality rate was lower than those of SARS and Middle East respiratory syndrome, and 96.5% of deaths occurred in Hubei Province, where the outbreak occurred first. Among them, elderly men with underlying diseases had a higher mortality rate. Chinese medical staff have summarized a set of effective strategies and methods in the diagnosis and treatment of this disease that are worthy of reference for their international counterparts. With powerful government intervention and the efforts of Chinese medical staff, China's outbreak has gradually improved.
Addition of adjuvant hepatic artery infusion to systemic chemotherapy following resection of colorectal liver metastases is associated with reduced liver‐related mortality
Authors: Srouji Rami , Narayan Raja , Boerner Thomas , Buisman Florian , Seier Ken , Gonen Mithat , Balachandran Vinod P. , Drebin Jeffrey , Jarnagin William R. , Kingham T. Peter , Wei Alice , Kemeny Nancy E. , D'Angelica Michael 
Published: April 2020

AbstractBackgroundAfter resection of colorectal liver metastases (CRLM), recurrent disease in the liver is a major cause of death but may be reduced with the addition of adjuvant hepatic arterial infusion (HAI) chemotherapy to systemic chemotherapy (SYS).ObjectiveThis study investigates organ‐specific causes of death in patients receiving adjuvant HAI and SYS compared to adjuvant SYS alone.MethodsBetween 2000 and 2007, patients undergoing complete CRLM resection were identified from a prospectively maintained liver resection database and categorized as receiving HAI + SYS or SYS only. Using newly constructed definitions, mortality was attributed to specific organs (liver, lung, peritoneum, and brain) or infection. Univariate models and cumulative incidence functions were generated using competing risk methods.ResultsOf 361 eligible patients, 208 (57.6%) received HAI + SYS and 153 (42.4%) received SYS. The median follow up among survivors was 142 months (range = 12‐217 months). Ten‐year overall survival was 50.6% in the HAI + SYS group compared to 30.9% in those receiving SYS (P = .004). The 5‐year cumulative incidence of liver‐related mortality was 6.8% in the HAI + SYS group compared to 14.3% in the SYS group (P = .007).ConclusionThe addition of HAI to SYS after CRLM resection is associated with a 50% reduction in liver‐related mortality at 5 years.