bluuebunny/crossref_metadata_2025_split huggingface dataset:
An algorithm for robust multiblock partial least squares predictive modelling
Authors: Mishra Puneet , Liland Kristian Hovde 
Published: April 2023

AbstractA new algorithm for robust multiblock (data fusion) modelling in the presence of outlying observations is presented. The method is a combination of a robust modelling technique called iterative reweighted partial least squares and the block order and scale‐independent component‐wise multiblock partial least squares modelling. The method is based on automatic down‐weighting of outlying observations such that their contribution is minimal during the estimation of block‐wise partial least squares models, thus leading to robust modelling minimally affected by outliers. The algorithm and test of the methods for modelling multiblock data sets (simulated and real) in the presence of outlying observation are demonstrated.
An Efficient Light‐Mediated Protocol for the Direct Amide Bond Formation via a Novel Carboxylic Acid Photoactivation Mode by Pyridine‐CBr4
Authors: Mountanea Olga G. , Psathopoulou Danai , Mantzourani Christiana , Kokotou Maroula G. , Routsi E. Alexandros , Tzeli Demeter , Kokotos Christoforos G. , Kokotos George 
Published: April 2023

AbstractThe direct amide bond formation between a carboxylic acid and an amine still constitutes a challenging reaction for both academia and industry. We demonstrate herein that several pairs of amines (halogen bond acceptors) and organohalogen sources may be used for the photochemical amidation reaction under either UVA or sunlight irradiation. Our studies led to the identification of pyridine‐CBr4 as an efficient agent to perform amide synthesis under LED 370 nm irradiation, avoiding super‐stoichiometric quantities. An extended substrate scope was demonstrated, showing that the widely used amino and carboxyl protecting groups are compatible with this photochemical protocol, while a number of industrially interesting products and bioactive compounds were synthesized. Direct infusion‐high resolution mass spectrometry studies suggest an unprecedented type of carboxylic acid activation mode upon irradiation, involving the generation of a symmetric anhydride, an active ester with pyridine N‐oxide and a mixed anhydride with hypobromous acid.
Computational Screening of Two‐Dimensional Metal‐Organic Frameworks as Efficient Single‐Atom Catalysts for Oxygen Reduction Reaction
Authors: Qiao Man , Xie Jiachi , Zhu Dongdong 
Published: April 2023

AbstractThe development of efficient and inexpensive oxygen reduction reaction (ORR) catalysts is crucial for renewable energy technologies. Herein, using density functional theory (DFT) methods and microkinetic simulations, we systematically investigated the ORR catalytic performance of a series of 2D metal‐organic frameworks M3(HADQ)2 (HADQ=2,3,6,7,10,11‐hexaamine dipyrazino quinoxaline). It shows that all 2D M3(HADQ)2 (M=Cr, Mn, Fe, Co, Ni, Cu, Ru, Rh and Pd) monolayers are metallic, due to π‐conjugated crystal orbitals centered on the central metals and ligand N atoms. The catalytic activity of M3(HADQ)2 depends on the binding strength between ORR intermediates and metal species, and can be tuned via changing the central metals. Among these candidates, Rh3(HADQ)2 and Co3(HADQ)2 show superior ORR performance to Pt (111) with high half‐wave potentials of 0.99 and 0.93 V, respectively. Moreover, the screened two catalysts have excellent intermediate‐tolerance ability for dynamic coverage of oxygenated species on the active sites. Our work provides a new path towards developing efficient ORR electrocatalysts.
Coordination versus Insertion: On the Interaction of 5 d‐Transition Metal Carbonyl Clusters with Silver(I)
Authors: Sellin Malte , Seiler Matthis , Krossing Ingo 
Published: April 2023

AbstractThe title silver(I) complex salts [Ag{Re2(CO)10}{Re(CO)5}2]+[Al(ORF)4]− (AgRe4; ORF=‐OC(CF3)3) and [Ag{Ir4(CO)12}2]+[Al(ORF)4]− (AgIr8) form upon reaction of Ag+[Al(ORF)4]− and the transition metal carbonyls (TMCs) Re2(CO)10 and Ir4(CO)12 respectively. The solid‐state structure of the AgRe4 cluster shows an unexpected asymmetric coordination motif, wherein the silver(I) cation has inserted into the Re−Re bond of one Re2(CO)10 moiety, while the other dirhenium carbonyl coordinates only over one metal atom towards the silver(I) cation. The AgIr8 cluster is formed by the edge‐on coordination of two Ir4 tetrahedra and the silver cation in a D2 symmetric fashion with a torsion angle of 46.5°. QTAIM analysis shows bond paths between the silver atom and the nearby metal atoms in all cases, whereas only the non‐inserted Re2(CO)10 moiety shows additional bond paths between the carbonyl ligands and the silver cation. In addition, the insertion of the Ag+ cation into the Re−Re bond in Re2(CO)10 removes the bond path between the two rhenium atoms. The EDA‐NOCV analysis suggests an increase of the interaction energy between the silver(I) cation and the respective metal carbonyls from the metal centered transition metal carbonyl (TMC) donors W(CO)6<Re2(CO)10<Os3(CO)12<Ir4(CO)12. In all cases, the dominating orbital interaction is σ‐donation [TMC]→Ag+←[TMC].
A zero‐modified geometric INAR(1) model for analyzing count time series with multiple features
Authors: Kang Yao , Zhu Fukang , Wang Dehui , Wang Shuhui 
Published: April 2023

AbstractZero inflation, zero deflation, overdispersion, and underdispersion are commonly encountered in count time series. To better describe these characteristics of counts, this article introduces a zero‐modified geometric first‐order integer‐valued autoregressive (INAR(1)) model based on the generalized negative binomial thinning operator, which contains dependent zero‐inflated geometric counting series. The new model contains the NGINAR(1) model, ZMGINAR(1) model, and GNBINAR(1) model with geometric marginals as special cases. Some statistical properties are studied, and estimates of the model parameters are derived by the Yule–Walker, conditional least squares, and maximum likelihood methods. Asymptotic properties and numerical results of the estimators are also studied. In addition, some test and forecasting problems are addressed. Three real‐data examples are given to show the flexibility and practicability of the new model.
Nematic Phase of Polar Unsymmetrical Bent‐Core Molecules
Authors: Kaur Supreet , Mohiuddin Golam , Yadav Neelam , Kumar Pal Santanu 
Published: April 2023

AbstractIn liquid crystalline systems, the presence of polar groups at lateral or terminal positions is fundamentally and technologically important. Bent‐core nematics composed of polar molecules with short rigid cores usually exhibit highly disordered mesomorphism with some ordered clusters that favourably nucleate within. Herein, we have systematically designed and synthesized two new series of highly polar bent‐core compounds comprised of two unsymmetrical wings, highly electronegative −CN and −NO2 groups at one end, and flexible alkyl chains at the other end. All the compounds showed a wide range of nematic phases composed of cybotactic clusters of smectic‐type (Ncyb). The birefringent microscopic textures of the nematic phase were accompanied by dark regions. Further, the cybotactic clustering in the nematic phase was characterized via temperature‐dependent XRD studies and dielectric spectroscopy. Besides, the birefringence measurements demonstrated the ordering of the molecules in the cybotactic clusters upon lowering the temperature. DFT calculations illustrated the favourable antiparallel arrangement of these polar bent‐core molecules as it minimizes the large net dipole moment of the system.
Synthetic‐Clay‐Assisted Carrier Transport in Solid Polymer Electrolytes for Enhanced All‐Solid‐State Lithium Metal Batteries
Authors: Sun Zongjie , Deng Xuetian , Yan Wei , Ding Shujiang 
Published: April 2023

AbstractAs a potential alternative to liquid organic electrolytes, solid polymer electrolytes provide good processability and interfacial properties. However, insufficient ionic conductivity limits its further development. To overcome these challenges, we propose the solution of synthetic clay Laponite as a filler in this work. Specifically, the ionic conductivity increases to 1.71×10−4 S cm−1 (60 °C) after adding 5 wt.% of Laponite to the PEO−LiClO4 system. The Laponite surface‘s negative charge enhances lithium ions dissociation and transport in the electrolyte: the lithium‐ion transference number increases from 0.17 to 0.34, and the exchange current density increases from 46.84 μA cm−2 to 83.68 μA cm−2. The improved electrochemical properties of composite electrolytes improve the symmetric cell‘s stability to at least 600 h. Meanwhile, the Li||LiFePO4 cells′ rate and long‐cycle performance are also significantly enhanced. This work‘s concept of Laponite filler demonstrates a novel strategy to enhance ion transport in polymer‐based electrolytes for solid‐state batteries.
Exploring FlyBase Data Using QuickSearch
Authors: Marygold Steven J. ,   the FlyBase Consortium
Published: April 2023

AbstractFlyBase (www.flybase.org) is the primary online database of genetic, genomic, and functional information about Drosophila melanogaster. The long and rich history of Drosophila research, combined with recent surges in genomic‐scale and high‐throughput technologies, means that FlyBase now houses a huge quantity of data. Researchers need to be able to query these data rapidly and intuitively, and the QuickSearch tool has been designed to meet these needs. This tool is conveniently located on the FlyBase homepage and is organized into a series of simple tabbed interfaces that cover the major data and annotation classes within the database. This article describes the functionality of all aspects of the QuickSearch tool. With this knowledge, FlyBase users will be equipped to take full advantage of all QuickSearch features and thereby gain improved access to data relevant to their research. © 2023 The Authors. Current Protocols published by Wiley Periodicals LLC.Basic Protocol 1: Using the “Search FlyBase” tab of QuickSearchBasic Protocol 2: Using the “Data Class” tab of QuickSearchBasic Protocol 3: Using the “References” tab of QuickSearchBasic Protocol 4: Using the “Gene Groups” tab of QuickSearchBasic Protocol 5: Using the “Pathways” tab of QuickSearchBasic Protocol 6: Using the “GO” tab of QuickSearchBasic Protocol 7: Using the “Protein Domains” tab of QuickSearchBasic Protocol 8: Using the “Expression” tab of QuickSearchBasic Protocol 9: Using the “GAL4 etc” tab of QuickSearchBasic Protocol 10: Using the “Phenotype” tab of QuickSearchBasic Protocol 11: Using the “Human Disease” tab of QuickSearchBasic Protocol 12: Using the “Homologs” tab of QuickSearchSupport Protocol 1: Managing FlyBase hit lists
Underlying mechanisms of FHB susceptibility and resistance in wheat: Insights from a transcriptome‐based analysis
Authors: Seifi Soren , Kaviani Mina , Navabi Alireza , Lee Elizabeth A. , Booker Helen M. 
Published: April 2023

AbstractOver the last two decades, several quantitative trait loci (QTLs) involved in Fusarium head blight (FHB) resistance have been identified and, in a few cases, resolved to the underlying genes. These results have not consistently translated into better FHB‐resistant wheat (Triticum aestivum L.) cultivars, nor have they necessarily extended our understanding of how resistance to FHB can be achieved. Despite considerable efforts, FHB remains a serious disease in many wheat‐growing regions. To gain insights into the underlying biology, we examined the wheat transcriptome at a key FHB developmental time point—the switch from the biotrophic to the necrotrophic phase—in both highly resistant (AAC Tenacious) and highly susceptible (Wilkin) spring wheat cultivars. Sequestering of deoxynivalenol (DON) does not appear to differentiate the resistant from the susceptible response. Instead, our findings suggest that true resistance to FHB requires the plant to downregulate or limit two pathways that are normally associated with disease resistance responses: programmed cell death (PCD) and the generation/accumulation of reactive oxygen species (ROS). Using a stringent RNA‐Seq analysis targeting the transition period of the pathogen from its biotrophic phase to its necrotrophic phase, we show that susceptibility to FHB relies on the pathogen's ability to highjack the PCD response, consistent with other necrotrophs. In contrast, the resistance response to FHB relies on the plant's ability to suppress its PCD response and limit the ROS accumulation/production that is necessary for production of DON by the pathogen.
Small‐Molecule Organic Cathodes with Carbon Coating for Highly Efficient Potassium‐ion Batteries
Authors: Guo Meichen , Tang Wu , Tang Chenbin , He Xuesong , Hu Jiahui , Fan Cong 
Published: April 2023

AbstractSmall‐molecule organic cathodes face dissolution in potassium‐ion batteries (PIBs). For the first time, an interesting and effective strategy is unveiled to resolve this issue by designing a new soluble small‐molecule organic compound namely [N,N’‐bis(2‐anthraquinone)]‐1,4,5,8‐naphthalenetetracarboxdiimide (NTCDI‐DAQ, 237 mAh g−1): Through the precise manipulation of carbonization temperature and time, the molecules on the surface of NTCDI‐DAQ particles can be transformed into amorphous carbon with controllable thickness. This strategy called surface self‐carbonization can form a carbon protective layer on organic cathodes and significantly increase their insolubility against liquid electrolytes without affecting the electrochemical behavior of bulk particles. As a result, the as‐obtained NTCDI‐DAQ@C sample displays significantly improved cathode performance in PIBs. In half cells, NTCDI‐DAQ@C shows superior capacity stability of 84 % compared to 35 % of NTCDI‐DAQ during 30 cycles under the same conditions. In full cells with a KC8 anode, NTCDI‐DAQ@C delivers a peak discharge capacity of 236 mAh g−1 cathode and a high energy density of 255 Wh kg−1 cathode in 0.1–2.8 V, with 40 % capacity retention during 3000 cycles at 1 A g−1. To the best of our knowledge, the integrated performance of NTCDI‐DAQ@C is among the best of soluble organic cathodes reported in PIBs.
Chronic Toxicity of Iron to Aquatic Organisms under Variable pH, Hardness, and Dissolved Organic Carbon Conditions
Authors: Cardwell Allison S. , Rodriguez Patricio H. , Stubblefield William A. , DeForest David K. , Adams William J. 
Published: April 2023

Abstract
A series of chronic toxicity tests was conducted exposing three aquatic species to iron (Fe) in laboratory freshwaters. The test organisms included the green algae Raphidocelis subcapitata, the cladoceran Ceriodaphnia dubia, and the fathead minnow Pimephales promelas. They were exposed to Fe (as Fe (III) sulfate) in waters under varying pH (5.9–8.5), hardness (10.3–255 mg/L CaCO3), and dissolved organic carbon (DOC; 0.3–10.9 mg/L) conditions. Measured total Fe was used for calculations of biological effect concentrations because dissolved Fe was only a fraction of nominal and did not consistently increase as total Fe increased. This was indicative of the high concentrations of Fe required to elicit a biological response and that Fe species that did not pass through a 0.20- or 0.45-µm filter (dissolved fraction) contributed to Fe toxicity. The concentrations frequently exceeded the solubility limits of Fe(III) under circumneutral pH conditions relevant to most natural surface waters. Chronic toxicity endpoints (10% effect concentrations [EC10s]) ranged from 442 to 9607 µg total Fe/L for R. subcapitata growth, from 383 to 15 947 µg total Fe/L for C. dubia reproduction, and from 192 to 58,308 µg total Fe/L for P. promelas growth. Toxicity to R. subcapitata was variably influenced by all three water quality parameters, but especially DOC. Toxicity to C. dubia was influenced by DOC, less so by hardness, but not by pH. Toxicity to P. promelas was variable, but greatest under low hardness, low pH, and low DOC conditions. These data were used to develop an Fe-specific, bioavailability-based multiple linear regression model as part of a companion publication. Environ Toxicol Chem 2023;42:1371–1385. © 2023 The Authors. Environmental Toxicology and Chemistry published by Wiley Periodicals LLC on behalf of SETAC.
A call to action in review of the Australian Dietary Guidelines: Impacts of conflicting nutrition information: A mixed methods study
Authors: Ngo Lindsey , Lee Jessica , Rutherford Shannon , Phung Hai 
Published: April 2023

AbstractIssues AddressedThe overabundance of conflicting nutrition information (CNI) and accompanying confusion and backlash are a public health concern; however, the complexity of responses to CNI has yet to be explored. The following mixed methods study brings depth to the perceptions and behavioural responses to CNI among Australian millennials to better inform successful nutrition guidelines.MethodsAn explanatory sequential mixed methods design explored the cognitive and behavioural responses to CNI in Australian millennials. Cross‐sectional data (n = 204) on CNI exposure, confusion, and backlash was analysed via multivariate ordinal logistic regression. The qualitative phase thematically analysed 18 semi‐structured interviews on experiences with and responses to CNI.ResultsExposure to CNI via social media was positively associated with confusion. Nutrition confusion was positively associated with backlash. Qualitative analysis confirmed social media as a frequent, yet sometimes trusted, source of CNI. In addition, participants revealed using various methods to alleviate backlash while also relying heavily on traditional nutrition information (TNI) to inform dietary choices.ConclusionsThe methods to alleviate nutrition backlash provide new and innovative ways to tailor nutrition messages for maximum impact. Nutrition promotion initiatives and dietary guidelines should consider the complexity of responses to CNI and modernise interventions across mediums, including social media, with clear and attractive dietary recommendations.So What?Results can inform the drafting of the new Australian Dietary Guidelines in 2023 and how they are promoted to the community on an ongoing basis.
Hydrologic and water quality modelling of bioretention columns in cold regions
Authors: Yu Yang , Li Zhuowen , Yu Tong , Guo Shuai , Zhou Yongchao , Li Xiaochen , Zhang Wenming 
Published: April 2023

AbstractBioretention is widely used in urban sustainable stormwater management; however, limited numerical research has been conducted on its performance in cold regions, particularly for winter snowmelt, spring runoff and summer large storms (>50 mm) for urban flood mitigation. In this study, HYDRUS 1D was used to explore these knowledge gaps. The model was comprehensively calibrated and validated against 2‐year hydrologic and water quality data of four bioretention columns with different designs under lab‐simulated cold region conditions. The Morris method was used to measure the sensitivity and interaction of the calibrated hydraulic parameters. The model revealed that the effective hydraulic conductivity (KS) values of the soil media were similar for winter snowmelt and spring runoff when the soil temperature was around −0.5°C. Preferential flow is likely to occur in soil media during winter or spring in cold regions. The summer modelling showed that bioretention could substantially reduce peak flow, ponding depth and duration for large storm events (even for a 1:100 local storm with 83.4 mm in 4 h). The water quality modelling confirmed experimental results that the bioretention effectively removed phosphate and ammonium but had leaching issues for chloride and nitrate. Finally, optimization and recommendations for bioretention columns were provided.
A case of urinary calculus in a patient with Ehlers‐Danlos syndrome
Authors: Owa Shunsuke , Hattori Yuna , Yonemura Shigenori , Sakurai Masaki 
Published: April 2023

IntroductionTreatment of urinary tract calculi in patients with Ehlers‐Danlos syndrome, a connective tissue disorder, has rarely been reported.Case presentationA 33‐year‐old woman with Ehlers‐Danlos syndrome sought evaluation of right‐sided abdominal pain from her family physician. Right‐sided hydronephrosis was noted and she was referred to our hospital for further evaluation and treatment. A ureteral calculus with a maximum diameter of 8 mm was demonstrated at the right ureterovesical junction. Transurethral lithotripsy was performed under general anesthesia without complications.ConclusionLithotripsy may be safely performed in patients with Ehlers‐Danlos syndrome.
Storage allocation rules to meet shared water demands for optimal operation of reservoir water supply
Authors: Wan Fang , Wang Yu , Xiao Lingfeng , Chai Qihui 
Published: April 2023

AbstractThe priority principle of storage allocation rules of serial cascade reservoirs within an interbasin water supply can reduce water loss and reduce water supply times. Reasonable balancing curves for reservoirs in parallel are proposed, and the proportional distribution of water is determined to illustrate the optimal allocation rule for different reservoir scheduling periods. The mutation point and slope are used to describe the segmentation of reservoirs in parallel. Finally, the relative optimal water supply rule is obtained. Taking the reservoir groups in the lower reaches of the Luanhe River basin as the research object, the results show that the water supply obtained by the balancing curve is increased by approximately 4% compared with the compensation regulation, and wasted water is reduced by 10%. The results are close to the largest water supply, the annual average wasted water and the guarantee rate obtained by dynamic programming. The suggested method can achieve the operation goal effectively and improve the operation performance of the shared water demands for the reservoir water supply. This article highlights the superior results obtained compared with the current storage allocation rules to meet shared water demands.
The effect of a social cognitive theory‐based educational intervention on nonsuicidal self‐injury prevention in high school students: A randomized educational intervention trial
Authors: Zare Elahe , Kaveh Mohammad H. , Karimi Masoud , Nazari Mahin , Seif Mozhgan 
Published: April 2023

AbstractIntroductionNonsuicidal self‐injury (NSSI) in adolescents is a growing public health concern, demanding preventive measures, particularly among high school students. Based on social cognitive theory (SCT), self‐efficacy coupled with outcome expectations, social support, self‐regulation, and behavioral intention, determine the likelihood of engaging in such a behavior. Thus, the present study was to investigate the effect of a SCT‐based educational intervention on NSSI prevention in female high school students.MethodsThis randomized educational intervention trial was conducted on 191 female high school students, aged 15–17 years (15.95 ± 0.59) (viz. 99 individuals in intervention group and 92 controls). Intervention group attended five SCT‐based educational intervention sessions concerning NSSI prevention. Data were then collected by three self‐administered questionnaires. The first questionnaire was to measure demographic variables and the second one, intermediate outcome measure, was implemented to evaluate SCT constructs. The third questionnaire also measured NSSI (final outcome measure). Data were analyzed using SPSS software v.24.ResultsAfter controlling the pretest scores, the repeated‐measure multivariate analysis of covariance revealed a significant time and group interaction in multivariate (F = 154.8, p < .001) and univariate analysis, which is in favor of the effectiveness of educational intervention on changing the mean scores of NSSI and all SCT constructs. SCT constructs explained 41% of the variance in conforming intention for NSSI prevention (p < .001).ConclusionThe study findings were in favor of effectiveness of an SCT‐based educational intervention in intention of preventing NSSI.