bluuebunny/crossref_metadata_2025_split huggingface dataset:
How websites compete in the Middle East: The example of Iran
Authors: Naami Tara , Anesbury Zachary William , Stocchi Lara , Winchester Maxwell 
Published: October 2021

AbstractBased on the analysis of two sets of data (a cross‐sectional online survey of five product categories with an average sample size of 525 and a longitudinal telecommunications panel of more than two million respondents), this study detects a positive relationship between the market size (purchase penetration) of Iranian e‐brands (or websites) and the percentage of customers shared with other e‐brands. This finding is consistent with the well‐established Duplication of Purchase Law; it also holds over time and across different markets (e.g., repertoire vs. subscription). Hence, this study makes a twofold contribution to marketing knowledge. First, it expands the collection of empirical evidence concerning the Duplication of Purchase, which thus far is primarily within offline contexts and Western countries. Second, it addresses issues inherent to research on e‐loyalty, such as the over emphasis on evaluating loyalty for one e‐brand at a time via complex attitudinal measures. Accordingly, this study advances consumer buying behaviour research by clarifying that, similar to offline domains and other geographical areas, e‐loyalty in this buoyant Middle Eastern market divides across a small number of e‐brands. It is also best appraised through behavioural loyalty and by comparing multiple e‐brands competing within the same market. These outcomes translate into a series of practical guidelines for the strategic management of e‐brands, improving the practical understanding how e‐brands compete and grow.
neo‐Clerodane Diterpenoids from the Aerial Parts of Scutellaria barbata with Anti‐Inflammatory Activity
Authors: Feng Xue‐Shan , Yan Wei , Bai Long‐Hui , Wang Kou , Chen Xuan‐Qin 
Published: October 2021

AbstractThe bioactivity‐guided isolation on the Scutellaria barbata extract resulted in the purification of four undescribed neo‐clerodane diterpenoids, scuttenlines A–D (1–4), alone with 20 known diterpenoids (5–24). The chemical structures of them were elaborated by extensive spectroscopic means, including 1D, 2D‐NMR and HR‐MS. The anti‐inflammatory potential ability of 1–24 was screened in lipopolysaccharide‐stimulated mouse RAW 264.7 cells. Scuttenline C (IC50=1.9 μM) and 18 (IC50=3.7 μM) exhibited potent activity to inhibit NO production.
Metallodrug Profiling against SARS‐CoV‐2 Target Proteins Identifies Highly Potent Inhibitors of the S/ACE2 interaction and the Papain‐like Protease PLpro
Authors: Gil‐Moles Maria , Türck Sebastian , Basu Uttara , Pettenuzzo Andrea , Bhattacharya Saurav , Rajan Ananthu , Ma Xiang , Büssing Rolf , Wölker Jessica , Burmeister Hilke , Hoffmeister Henrik , Schneeberg Pia , Prause Andre , Lippmann Petra , Kusi‐Nimarko Josephine , Hassell‐Hart Storm , McGown Andrew , Guest Daniel , Lin Yan , Notaro Anna , Vinck Robin , Karges Johannes , Cariou Kevin , Peng Kun , Qin Xue , Wang Xing , Skiba Joanna , Szczupak Łukasz , Kowalski Konrad , Schatzschneider Ulrich , Hemmert Catherine , Gornitzka Heinz , Milaeva Elena R. , Nazarov Alexey A. , Gasser Gilles , Spencer John , Ronconi Luca , Kortz Ulrich , Cinatl Jindrich , Bojkova Denisa , Ott Ingo 
Published: October 2021

AbstractThe global spread of the severe acute respiratory syndrome coronavirus 2 (SARS‐CoV‐2) has called for an urgent need for dedicated antiviral therapeutics. Metal complexes are commonly underrepresented in compound libraries that are used for screening in drug discovery campaigns, however, there is growing evidence for their role in medicinal chemistry. Based on previous results, we have selected more than 100 structurally diverse metal complexes for profiling as inhibitors of two relevant SARS‐CoV‐2 replication mechanisms, namely the interaction of the spike (S) protein with the ACE2 receptor and the papain‐like protease PLpro. In addition to many well‐established types of mononuclear experimental metallodrugs, the pool of compounds tested was extended to approved metal‐based therapeutics such as silver sulfadiazine and thiomersal, as well as polyoxometalates (POMs). Among the mononuclear metal complexes, only a small number of active inhibitors of the S/ACE2 interaction was identified, with titanocene dichloride as the only strong inhibitor. However, among the gold and silver containing complexes many turned out to be very potent inhibitors of PLpro activity. Highly promising activity against both targets was noted for many POMs. Selected complexes were evaluated in antiviral SARS‐CoV‐2 assays confirming activity for gold complexes with N‐heterocyclic carbene (NHC) or dithiocarbamato ligands, a silver NHC complex, titanocene dichloride as well as a POM compound. These studies might provide starting points for the design of metal‐based SARS‐CoV‐2 antiviral agents.
Dinuclear Zinc Catalyzed Enantioselective Dearomatization [3+2] Annulation of 2‐Nitrobenzofurans and 2‐Nitrobenzothiophenes
Authors: Zhou Peng , Yi Yang , Hua Yuan‐Zhao , Jia Shi‐Kun , Wang Min‐Can 
Published: October 2021

AbstractThe application of dinuclear zinc catalysts in a dearomatization reaction has been developed. Catalytic asymmetric dearomatization [3+2] annulations of 2‐nitrobenzofurans or 2‐nitrobenzothiophenes with CF3‐containing N‐unprotected isatin‐derived azomethine ylides catalyzed by dinuclear zinc catalysts are realized with excellent diastereomer ratios (dr) of >20 : 1 and enantiomeric excess (ee) of up to 99 %. This protocol provides a practical, straightforward access to structurally diverse pyrrolidinyl spirooxindoles containing a 2,3‐fused‐dihydrobenzofuran (or dihydrobenzothiphene) moiety, and four contiguous stereocenters. Reactions can be performed on a gram scale. The absolute configuration of products is confirmed by X‐ray single crystal structure analysis, and a possible mechanism is proposed.
Data‐Driven Process Simulation Using Connected Surrogate Unit Models Exemplified on a Steam Methane Reforming Process
Authors: Schack Dominik , Lueg Laurens , Schmidt Robin , von Kurnatowski Martin , Ludl Patrick Otto , Bortz Michael 
Published: October 2021

AbstractProcess simulation based on physical models often faces computational problems with respect to convergence, especially if the underlying flowsheets are complex. The use of data‐driven surrogate models connected to flowsheets promises to overcome these challenges. Using the steam methane reforming process, this paper presents the development of surrogate models – artificial neural networks – for the key units of the process that are subsequently connected to form the entire flowsheet. The accuracy of the individual surrogate models is analyzed based on the test error; the accuracy of the flowsheet is evaluated by a benchmark process simulation performed in Aspen Plus®. Therefore, the predicted key variables, here outlet temperatures and compositions, are compared to the benchmark. It is shown that their maximum error is below the typical measurement error. The comparison of the accuracy of the surrogate‐based flowsheet simulation with the Aspen Plus® simulation proves to match very well, as long as the training ranges of the underlying surrogate models are not violated. The promising results of this paper pave the way for future work, such as the optimization of process parameters or superstructure optimization.
Synthesis of Axially Chiral Anilides Enabled by a Palladium/Ming‐Phos‐Catalyzed Desymmetric Sonogashira Reaction
Authors: Yang Bin , Yang Junfeng , Zhang Junliang 
Published: October 2021

Comprehensive SummaryAtropisomeric anilides are one of important C—N axially chiral compounds. Compared with the N‐terminal functionalization to prepare such compounds, C‐terminal functionalization strategies have been rarely reported. We describe herein an efficient synthesis of axially chiral anilides enabled by Pd‐catalyzed desymmetric Sonogashira cross‐coupling reactions with the use of a newly identified Ming‐Phos. Moderate to high yields with high enantioselectivities (up to 98% ee) were obtained.
Emerging Nitric Oxide and Hydrogen Sulfide Releasing Carriers for Skin Wound Healing Therapy
Authors: Pinto Rosana V. , Carvalho Sílvia , Antunes Fernando , Pires João , Pinto Moisés L. 
Published: October 2021

AbstractNitric oxide (NO) and hydrogen sulfide (H2S) have been recognized as important signalling molecules involved in multiple physiological functions, including wound healing. Their exogenous delivery has been established as a new route for therapies, being the topical application the nearest to commercialization. Nevertheless, the gaseous nature of these therapeutic agents and their toxicity at high levels imply additional challenges in the design of effective delivery systems, including the tailoring of their morphology and surface chemistry to get controllable release kinetics and suitable lifetimes. This review highlights the increasing interest in the use of these gases in wound healing applications by presenting the various potential strategies in which NO and/or H2S are the main therapeutic agents, with focus on their conceptual design, release behaviour and therapeutic performance. These strategies comprise the application of several types of nanoparticles, polymers, porous materials, and composites as new releasing carriers of NO and H2S, with characteristics that will facilitate the application of these molecules in the clinical practice.
Sub‐Gaussian Matrices on Sets: Optimal Tail Dependence and Applications
Authors: Jeong Halyun , Li Xiaowei , Plan Yaniv , Yilmaz Ozgur 
Published: October 2021

AbstractRandom linear mappings are widely used in modern signal processing, compressed sensing, and machine learning. These mappings may be used to embed the data into a significantly lower dimension while at the same time preserving useful information. This is done by approximately preserving the distances between data points, which are assumed to belong to . Thus, the performance of these mappings is usually captured by how close they are to an isometry on the data. Gaussian linear mappings have been the object of much study, while the sub‐Gaussian settings is not yet fully understood. In the latter case, the performance depends on the sub‐Gaussian norm of the rows. In many applications, e.g., compressed sensing, this norm may be large, or even growing with dimension, and thus it is important to characterize this dependence.We study when a sub‐Gaussian matrix can become a near isometry on a set, show that previous best‐known dependence on the sub‐Gaussian norm was suboptimal, and present the optimal dependence. Our result not only answers a remaining question posed by Liaw, Mehrabian, Plan, and Vershynin in 2017, but also generalizes their work. We also develop a new Bernstein‐type inequality for subexponential random variables, and a new Hanson‐Wright inequality for quadratic forms of sub‐Gaussian random variables, in both cases improving the bounds in the sub‐Gaussian regime under moment constraints. Finally, we illustrate popular applications such as Johnson‐Lindenstrauss embeddings, null space property for 0‐1 matrices, randomized sketches, and blind demodulation, whose theoretical guarantees can be improved by our results (in the sub‐Gaussian case). © 2021 Wiley Periodicals LLC.
Mirror‐Image Cofacial Coronene Dimers Characterized by CD and CPL Spectroscopy: A Twisted Bilayer Nanographene
Authors: Uehara Keiji , Kano Haruka , Matsuo Kyohei , Hayashi Hironobu , Fujiki Michiya , Yamada Hiroko , Aratani Naoki 
Published: October 2021

AbstractThe front cover artwork is provided by Naoki Aratani, Hiroko Yamada, and co‐workers at NAIST (Japan). This picture shows Mt. Fuji, the highest mountain in Japan, reflecting off the water surface in a beautiful symmetrical form. On this image, we superimposed the mirror‐image CPL spectra obtained in this study for a 1,8‐naphthylene‐linked face‐to‐face coronene dimer. Read the full text of the Communication at 10.1002/cptc.202100166.
Perennial ryegrass (Lolium perenne) culm and inflorescence density in lawns: Effects of nitrogen fertilization and scalping timing and height
Authors: Braun Ross C. , Patton Aaron J. 
Published: October 2021

AbstractDuring late spring and early summer, perennial ryegrass (Lolium perenne L.) produces reproductive structures (i.e., culm and inflorescence), that decrease turf quality due to stemminess (i.e., culm remaining) after mowing. Research is required to understand the impact of management practices on visible culm and inflorescence presence. Field experiments were conducted to evaluate perennial ryegrass culm, inflorescence, and turf canopy responses due to various nitrogen (N) fertilization levels, scalping timings and heights. In Experiment 1, N fertilization rates ≥24 kg N ha−1 applied in early May with a slow‐release fertilizer prior to peak flowering (i.e., late May to early June) visibly decreased culms and inflorescences compared with 0 and 12 kg N ha−1. Higher N fertilizer levels, especially 98 kg N ha−1, also resulted in fewer necrotic culms remaining later in the summer along with greater overall turf quality and reduced weed cover. In Experiment 2, scalping perennial ryegrass at 3.8 or 5.1 cm on 25 May, the closest proximity prior to peak flowering, provided the lowest area under the curve (AUC) of green flowering culms. Scalping during or after peak flowering resulted in similar AUC values compared with nonscalped (7.6 cm) turf but did decrease the presence of necrotic culms later in summer to help improve turf quality. Overall, N fertility with a slow‐release fertilizer or a well‐timed scalping influences spring culm and inflorescence density and necrotic culm stemminess in perennial ryegrass turf systems. Additional research on physiological responses, such as carbohydrate partitioning, to these management practices is required.
Molecular Stabilization of Sub‐Nanometer Cu Clusters for Selective CO2 Electromethanation
Authors: Zhang Han , Yang Yu , Liang Yongxiang , Li Jun , Zhang An , Zheng Han , Geng Zhigang , Li Fengwang , Zeng Jie 
Published: October 2021

AbstractElectrochemical CO2 methanation powered by renewable electricity provides a promising approach to utilizing CO2 in the form of a high‐energy‐density, clean fuel. Cu nanoclusters have been predicted by theoretical calculations to improve methane selectivity. Direct electrochemical reduction of Cu‐based metal‐organic frameworks (MOFs) results in large‐size Cu nanoparticles which favor multi‐carbon products. This study concerns an electrochemical oxidation‐reduction method to prepare Cu clusters from MOFs. The derived Cu clusters exhibit a faradaic efficiency of 51.2 % for CH4 with a partial current density of >150 mA cm−2. High‐resolution microscopy, in situ X‐ray absorption spectroscopy, in situ Raman spectroscopy, and a range of ex situ spectroscopies indicate that the distinctive CH4 selectivity is due to the sub‐nanometer size of the derived materials, as well as stabilization of the clusters by residual ligands of the pristine MOF. This work offers a new insight into steering product selectivity of Cu by an electrochemical processing method.
The Steptoean Positive Carbon Isotope Excursion (SPICE), inorganic aragonite precipitation and sea water chemistry: Insights from the Middle–Late Cambrian Port au Port Group, Newfoundland
Authors: Neilson Joyce E. , Barili Rosalia , Brasier Alexander , De Ros Luiz F. , Ledingham Sarah 
Published: October 2021

AbstractThe Late Cambrian Steptoean Positive Carbon Isotope Excursion marks a time of significant change in ocean chemistry and trilobite faunas. On the lead up to the carbon isotope excursion and at the excursion itself, there is global evidence from Laurentia and Gondwana of cementation by primary aragonite in shallow subtidal environments accompanied by deposition of aragonitic ooids. However, this occurred at a time widely considered to have been characterised by ‘calcite seas’ when the primary inorganic phases (marine cements and ooids) are normally presumed calcitic. This study has investigated the chemostratigraphy of the Middle–Late Cambrian Port au Port Group, Newfoundland, including the early marine cements. Here, the marine cements contain increasing concentrations of strontium towards the peak carbon isotope excursion (up to 5500 ppm at the peak excursion) before dropping off post‐peak excursion, consistent with the original cements having been aragonitic. This trend is accompanied by relict oomouldic porosity, again suggesting an aragonitic precursor. Primary inorganic mineralogy is largely controlled by the Mg/Ca ratio of sea water but estimates of the Mg/Ca ratio of Late Cambrian oceans are variable (0.8–2). At this level, other factors such as water temperature and pCO2 have been shown to affect mineralogy with warm waters and high levels of CO2 favouring aragonite. It is possible that the warm waters and anoxia that caused the carbon isotope excursion created conditions favourable for the precipitation of aragonite at the same time as major trilobite faunal turnover.
In vitro studies of hypoxia inducible factor‐prolyl hydroxylase inhibitors daprodustat, desidustat, and vadadustat for equine doping control
Authors: Philip Moses , Karakka Kal Abdul Khader , Subhahar Michael Benedict , Karatt Tajudheen K. , Mathew Binoy , Perwad Zubair 
Published: October 2021

AbstractPerformance‐enhancing substances and methods have become a serious problem in competitive sports. The hypoxia‐inducible factor (HIF) stabilizers can enhance the organism's capacity for molecular oxygen transport and are likely to be abused as performance‐enhancing agents in sports. This paper describes the metabolic conversion of the popular hypoxia inducible factor‐prolyl hydroxylase (HIF‐PH) inhibitors, namely, daprodustat, desidustat, and vadadustat using equine liver microsomes, determined on a QExactive high‐resolution mass spectrometer. During this study, a total of 10 metabolites for daprodustat (all are Phase I), 10 metabolites for desidustat (five each for Phase I and Phase II), and 15 metabolites for vadadustat (six for Phase I and nine for Phase II) were detected. The important findings of the current research are as follows: (1) All the three HIF‐PH inhibitor drug candidates are prone to oxidation, which results in corresponding hydroxylated metabolites; (2) in desidustat, hydrolysis and dissociation of oxime linkage also observed; (3) the glucuronic acid conjugate (except daprodustat) of the parent drugs as well as the monohydroxylated analogs were observed; (4) sulfonic acid conjugated metabolites were observed only for vadadustat.
Unraveling the complex genetics of neural tube defects: From biological models to human genomics and back
Authors: Wolujewicz Paul , Steele John W. , Kaltschmidt Julia A. , Finnell Richard H. , Ross Margaret Elizabeth 
Published: October 2021

AbstractNeural tube defects (NTDs) are a classic example of preventable birth defects for which there is a proven‐effective intervention, folic acid (FA); however, further methods of prevention remain unrealized. In the decades following implementation of FA nutritional fortification programs throughout at least 87 nations, it has become apparent that not all NTDs can be prevented by FA. In the United States, FA fortification only reduced NTD rates by 28–35% (Williams et al., 2015). As such, it is imperative that further work is performed to understand the risk factors associated with NTDs and their underlying mechanisms so that alternative prevention strategies can be developed. However, this is complicated by the sheer number of genes associated with neural tube development, the heterogeneity of observable phenotypes in human cases, the rareness of the disease, and the myriad of environmental factors associated with NTD risk. Given the complex genetic architecture underlying NTD pathology and the way in which that architecture interacts dynamically with environmental factors, further prevention initiatives will undoubtedly require precision medicine strategies that utilize the power of human genomics and modern tools for assessing genetic risk factors. Herein, we review recent advances in genomic strategies for discovering genetic variants associated with these defects, and new ways in which biological models, such as mice and cell culture‐derived organoids, are leveraged to assess mechanistic functionality, the way these variants interact with other genetic or environmental factors, and their ultimate contribution to human NTD risk.
Cumulative impacts across Australia’s Great Barrier Reef: a mechanistic evaluation
Authors: Bozec Yves‐Marie , Hock Karlo , Mason Robert A. B. , Baird Mark E. , Castro‐Sanguino Carolina , Condie Scott A. , Puotinen Marji , Thompson Angus , Mumby Peter J. 
Published: October 2021

AbstractCumulative impacts assessments on marine ecosystems have been hindered by the difficulty of collecting environmental data and identifying drivers of community dynamics beyond local scales. On coral reefs, an additional challenge is to disentangle the relative influence of multiple drivers that operate at different stages of coral ontogeny. We integrated coral life history, population dynamics, and spatially explicit environmental drivers to assess the relative and cumulative impacts of multiple stressors across 2,300 km of the world’s largest coral reef ecosystem, Australia’s Great Barrier Reef (GBR). Using literature data, we characterized relationships between coral life history processes (reproduction, larval dispersal, recruitment, growth, and mortality) and environmental variables. We then simulated coral demographics and stressor impacts at the organism (coral colony) level on >3,800 individual reefs linked by larval connectivity and exposed to temporally and spatially realistic regimes of acute (crown‐of‐thorns starfish outbreaks, cyclones, and mass coral bleaching) and chronic (water‐quality) stressors. Model simulations produced a credible reconstruction of recent (2008–2020) coral trajectories consistent with monitoring observations, while estimating the impacts of each stressor at reef and regional scales. Overall, simulated coral populations declined by one‐third across the GBR, from an average of ~29% to ~19% hard coral cover. By 2020, <20% of the GBR had coral cover higher than 30%, a status of reef health corroborated by scarce and sparsely distributed monitoring data. Reef‐wide annual rates of coral mortality were driven by bleaching (48%) ahead of cyclones (41%) and starfish predation (11%). Beyond the reconstructed status and trends, the model enabled the emergence of complex interactions that compound the effects of multiple stressors while promoting a mechanistic understanding of coral cover dynamics. Drivers of coral cover growth were identified; notably, water quality (suspended sediments) was estimated to delay recovery for at least 25% of inshore reefs. Standardized rates of coral loss and recovery allowed the integration of all cumulative impacts to determine the equilibrium cover for each reef. This metric, combined with maps of impacts, recovery potential, water‐quality thresholds, and reef state metrics, facilitates strategic spatial planning and resilience‐based management across the GBR.