bluuebunny/crossref_metadata_2025_split huggingface dataset:
No Boundaries and Naturally‐Defined Boundaries Obtained via the Electrostatic Potential
Authors: Roos Goedele , Vanpoucke Danny E. P. , Murray Jane S. 
Published: February 2025

AbstractThis paper discusses the use of the electrostatic potential in both recent and older literature, with an emphasis upon a 2022 Molecular Physics article by Politzer and Murray entitled ”Atoms do exist in molecules: analysis using electrostatic potentials at nuclei”. We discuss electrostatic potentials at nuclei and how they easily lead to atoms in molecules, without physically separating the individual atoms. We further summarize the work by the Politzer group on definitions of atomic radii by means of the electrostatic potential. The earlier studies began in the 1970’s and continued through the 1990’s. Unfortunately, access to these older publications is often limited, cfr. digital libraries often limit the authorized access until a certain publication year, and these papers are often not cited in current publications. Although still being highly interesting and relevant, this older literature is in danger of being lost. Digging into this older literature thus opens up new views. Our feeling is that Peter passed ‘on’ a vision that boundaries do not exist between atoms in molecules, but that some useful and meaningful radii can be obtained using the electrostatic potential between atoms in molecules.
Workflow4Metabolomics (W4M): A User‐Friendly Metabolomics Platform for Analysis of Mass Spectrometry and Nuclear Magnetic Resonance Data
Authors: Delporte Cédric , Tremblay‐Franco Marie , Guitton Yann , Canlet Cécile , Weber Ralf J. M. , Hecht Helge , Price Elliott James , Klánová Jana , Joly Charlotte , Dalle Céline , Saint‐Vanne Julien , Thévenot Etienne , Schmitz Isabelle , Chéreau Sylvain , Dechaumet Sylvain , Diémé Binta , Giacomoni Franck , Le Corguillé Gildas , Pétéra Mélanie , Souard Florence 
Published: February 2025

AbstractVarious spectrometric methods can be used to conduct metabolomics studies. Nuclear magnetic resonance (NMR) or mass spectrometry (MS) coupled with separation methods, such as liquid or gas chromatography (LC and GC, respectively), are the most commonly used techniques. Once the raw data have been obtained, the real challenge lies in the bioinformatics required to conduct: (i) data processing (including preprocessing, normalization, and quality control); (ii) statistical analysis for comparative studies (such as univariate and multivariate analyses, including PCA or PLS‐DA/OPLS‐DA); (iii) annotation of the metabolites of interest; and (iv) interpretation of the relationships between key metabolites and the relevant phenotypes or scientific questions to be addressed. Here, we will introduce and detail a stepwise protocol for use of the Workflow4Metabolomics platform (W4M), which provides user‐friendly access to workflows for processing of LC–MS, GC–MS, and NMR data. Those modular and extensible workflows are composed of existing standalone components (e.g., XCMS and CAMERA packages) as well as a suite of complementary W4M‐implemented modules. This tool suite is accessible worldwide through a web interface and is hosted on UseGalaxy France. The extensible Virtual Research Environment (VRE) provided offers pre‐configured workflows for metabolomics communities (platforms, end users, etc.), as well as possibilities for sharing among users. By providing a consistent ecosystem of tools and workflows through Galaxy, W4M makes it possible to process MS and NMR data from hundreds of samples using an ordinary personal computer, after step‐by‐step workflow optimization. © 2025 Wiley Periodicals LLC.Basic Protocol 1: W4M account creation, working history preparation, and data uploadSupport Protocol 1: How to prepare an NMR zip fileSupport Protocol 2: How to convert MS data from proprietary format to open formatSupport Protocol 3: How to get help with W4M (IFB forum) and how to report a problem on the GitHub repositoryBasic Protocol 2: LC–MS data processingAlternate Protocol 1: GC–MS data processingAlternate Protocol 2: NMR data processingBasic Protocol 3: Statistical analysisBasic Protocol 4: Annotation of metabolites from LC–MS dataAlternate Protocol 3: Annotation of metabolites from NMR data
Audit Quality and Materiality Disclosure Quality in Integrated Reporting: The Moderating Effect of Carbon Assurance Quality
Authors: Velte Patrick 
Published: February 2025

ABSTRACTThis study concentrates on the link between audit quality and materiality disclosure quality in integrated reporting and the moderating effect of carbon assurance quality. The cross‐country study consists of 612 firm‐year observations from European and South African listed firms between 2017 and 2022. Regression analyses indicate that audit fees and big four audit firms are positively and significantly related to integrated reporting quality, whereas audit firms as carbon assurors, reasonable assurance level, and reference to international sustainability assurance standards strengthen this link. These findings are robust to several endogeneity and additional analyses. The study mainly contributes to the increasing research on the influence of financial audits on sustainability issues. To the best of our knowledge, this is the first empirical study on the relationship between audit quality and integrated reporting quality, based on materiality disclosure. Moreover, the moderator effect of carbon assurance quality is included as an innovative complementary monitoring factor.
Exosomal ALKBH5 Alleviates Vascular Calcification by Suppressing Cell Apoptosis via m6A‐Modified GSDME
Authors: Xu Guian , Li Qingman , Zhu Lijie , Yang Tingjie , Yang Yapan , Yang Honghui 
Published: February 2025

ABSTRACTThis study aimed to explore the function and regulatory mechanism of ALKBH5 in the progression of coronary artery calcification. Human aortic vascular smooth muscle cells (HA‐VSMCs) were treated with inorganic phosphate (Pi) and exosomes derived from bone marrow mesenchymal stem cell (BMSC) carrying ALKBH5, a GSDME overexpression vector or si‐GSDME. The morphology and size of the exosomes were assessed using nanoparticle tracking analysis (NTA) and transmission electron microscopy (TEM). Calcium deposition was measured using Alizarin red staining and cell pyroptosis was evaluated using Hoechst 33342/PI staining. The association between ALKBH5 and m6A modifications was confirmed by methylated‐RNA immunoprecipitation assay (MeRIP) and dot blot assays. The expression levels of ALKBH5 and GSDME were quantified by quantitative real‐time polymerase chain reaction (qRT‐PCR), and protein levels were quantified by western blot. BMSCs‐derived exosomes reduced calcium deposition and cell pyroptosis in Pi‐treated HA‐VSMCs. Exosomes containing ALKBH5 overexpression inhibited high mobility group box 1 (HMGB1) and cell apoptosis, thereby promoting vascular calcification, whereas ALKBH5 knockdown in exosomes exerted the opposite effect on calcification development. Additionally, ALKBH5 was found to regulate the m6A modification of GSDME. Overexpression of GSDME reversed the effects of ALKBH5 in exosomes on HMGB1 expression and cell apoptosis. Exosomal ALKBH5 mitigated HMGB1 expression and cell pyroptosis by modulating the m6A modification of GSDME, thus influencing the progression of coronary artery calcification.
Does Fluorine Make a Difference? How Fluoro Groups Influence the (Structural) Properties of MOFs
Authors: Ruschewitz Uwe 
Published: February 2025

AbstractHerein, the influence of fluorine substituents on the structural and physical properties of MOFs with aromatic carboxylate ligands is investigated. To achieve this, the focus is limited to a few widely used ligand classes, e. g. terephthalates or trimesates. It is shown that the torsion angle between the phenyl ring and the carboxylate groups plays a decisive role. This can also be transferred to more complex ligands. These considerations clearly show why there are isostructural variants of some MOFs with perfluorinated ligands known (e. g. MIL‐53), while for others no successful synthesis has been reported up to now (e. g. HKUST‐1). In order to investigate the influence of the fluorination of the linker on the properties of the corresponding MOFs, isostructural systems were analysed more specifically. It was found that the thermal and chemical stability decreases with fluorination, while the absorption of CO2 in particular is enhanced. With regard to the specific surface area (SBET), the results are contradictory.
Having the Heart to Exercise Control: Cardiac Interoception Influences Self‐Paced Exercise Regulation
Authors: Butterworth J. B. , Dekerle J. , Greenhouse‐Tucknott A. , Critchley H. D. , Smeeton N. J. 
Published: February 2025

ABSTRACTThe aim of this study was to examine the role of cardiac interoception on self‐regulated (Experiment 1) and externally prescribed (Experiment 2) exercises. Cardiac interoception was assessed using heartbeat tracking and discrimination tasks in both experiments. Based on heartbeat discrimination performance, participants were partitioned into groups demonstrating GOOD and POOR cardiac interoceptive accuracy. In Experiment 1, 20 participants completed two self‐regulated 20‐min cycling tasks at two intensities (light rated physical exertion [RPE on Borg Scale = 10] vs. hard‐to‐very hard, RPE = 16). During self‐regulated exercise, the POOR cardiac interoception group showed lower differences in their exercise work rates and physiological responses between light and hard‐to‐very hard intensity exercises. These differences were partly attributable to a higher work rate over the first 5 min of light intensity exercise and a higher initial rate of work in the first min of hard‐to‐very hard intensity exercise. In Experiment 2, 15 participants completed an externally prescribed, constant‐load cycling task performed at 80% of the peak power output, to task failure. During externally prescribed exercise, GOOD and POOR groups did not differ in their time‐to‐task failure nor in their physiological and perceptual responses to the exercise. Together these findings demonstrate that individual differences in interoceptive accuracy influence the regulation of self‐paced exercise but do not affect externally prescribed exercise tolerance under constant load.
Determining the Contextual Factors in a Decision‐Making Framework for a Rugby League Ball Carrier: A Rapid Review and Delphi Study
Authors: Bletsoe James , Whitehead Sarah , Poolton Jamie , Till Kevin 
Published: February 2025

ABSTRACTUsing a two‐phase approach in the form of a rapid literature review and Delphi consensus, this study aimed to reach consensus on the terms, definitions and potential options to develop a framework that captures the contextual factors that can affect a rugby league ball carrier’s decision‐making, whilst also determining the perceived importance of these contextual factors. Forty terms, their definitions and potential options were extracted from the rapid review. In a two‐round Delphi survey, experts rated their level of agreement with each term, definition and potential options on a five‐point Likert scale. Consensus was defined by ≥ 80% agreement (with ≤ 10% in disagreement). The experts then rated the level of importance to a ball carrier’s decision‐making of each of the terms on a seven‐point Likert scale. Eighteen experts participated in round one and 15 participated in round two (response rate 83%). Five additional terms were suggested by the experts and reached consensus in the second round of the Delphi survey. In total, consensus was reached on 45 terms, their definitions and potential options, which were grouped into five themes (match context, offensive context, defensive context, offensive ball carrier skill and attacking outcomes). Seventeen of the 45 terms were perceived to be important or very important. Nine of these factors were associated with offensive context and eight factors were associated with defensive context. The framework can be used by coaches, performance analysts and researchers to better understand player in‐game decisions and to support the design of training interventions.
Quantifying Climate Change Impacts on Hydrological Dynamics and Sedimentation Using GIS and SWAT+ Modelling
Authors: Ahmad Sheharyar , Shazil Muhammad Shareef , Mahmood Syed Amer , Abdullah‐Al‐Wadud M. , Tariq Aqil 
Published: February 2025

ABSTRACTClimate change significantly impacts natural hydrological systems worldwide, affecting water availability and sedimentation dynamics. The upper Indus Basin is one of the most crucial basins in South Asia, which is undergoing severe climatic variations, resulting in extreme flooding. This study examines the impact of climate change on the hydrological cycle, water availability, and sedimentation dynamics in the Shyok River basin in the Karakoram region. The study focuses on investigating the increasing outflows on a seasonal basis, as found in the previous studies, by utilising daily river discharge data between 2003 and 2014 at Yugo hydrographic station operated by WAPDA with geographic information systems (GIS), SWAT+ (Soil and Water Assessment Tool), remote sensing, and statistical techniques. To analyse climatic variables, using only available ground weather stations inside the basin, we have utilised the ERA 5 reanalysis dataset to evaluate seasonal precipitation and temperature trends. The significance of ERA5‐derived climatic variables has been assessed using the Mann‐Kendall test, Sen's slope analysis and the Coefficient of Determination R2 from 2000 to 2020 on a monthly basis. Analysis of seasonal discharge data using SWAT+ reveals a decline in water flow from July to October and a general upward trend during the last 20 years, such as a significant decrease in streamflow in the simulated trend, which was 293 m3/s in 2005 and dropped to 158 m3/s in 2017. In contrast, the maximum actual vs. simulated discharge decreased by 10 m3/s in 2010 and 2019, respectively. The temperature has increased by approximately 1.5°C. Seasonal precipitation analysis reveals an increasing trend in winter, while other seasons have shown fluctuating trends. Where the precipitation trends were found to be non‐significant, with p > 0.05. An analysis of sediment load and discharge of the model output suggests active erosion in the channel at a rate of approximately 40 megatons/ha. The study highlights the impacts of climate change on water availability and sedimentation dynamics in the Shyok River basin in the Karakoram region. It attempts to contribute to the existing literature on the evaluation of climate‐induced changes in river channel morphology. The study also highlights the necessity of continuous climatic and hydrographic data at the basin scale.
New Families of Strength‐3 Covering Arrays Using Linear Feedback Shift Register Sequences
Authors: Shokri Kianoosh , Moura Lucia 
Published: February 2025

ABSTRACTIn an array over an alphabet of symbols, a ‐set of column indices is covered if each ‐tuple of the alphabet occurs at least once as a row of the sub‐array indexed by . A covering array, denoted by CA, is an array over an alphabet with symbols with the property that any ‐set of columns is covered. Here, is the size and is the strength of the covering array. Raaphorst et al. (Des. Codes Cryptogr. (2014) 73:949‐968) give a construction for a CA, which we denote as , by using linear feedback shift register (LFSR) sequences with characteristic polynomial being a primitive polynomial over . The array corresponds to a covering perfect hash family. We give a construction of covering arrays of strength 3 based on horizontally concatenating copies of , for any prime power and . The coverage is completed by developing Roux‐type constructions that exploit the structure of and remove repeated rows. Some of these covering arrays improve the previous best‐known upper bound of the size of covering arrays with the same corresponding parameters.
Anxiety and Depression Disorders in Vietnamese Patients With Irritable Bowel Syndrome: A Cross‐Sectional Clinic‐Based Study
Authors: Phan Trung Nam , Tran Quoc Khanh , Truong Xuan Long , Nguyen Thi Huyen Thuong 
Published: February 2025

ABSTRACTBackgroundIrritable bowel syndrome (IBS) is a prevalent functional gastrointestinal disorder. Growing evidence suggests a significant association between IBS and psychological problems, such as anxiety and depression. This study was conducted to assess the prevalence of anxiety and depression in Vietnamese patients diagnosed with IBS according to Rome IV criteria.MethodsThis cross‐sectional study recruited 186 consecutive patients who underwent outpatient clinic visits and colonoscopy for gastrointestinal symptoms. IBS diagnosis was established using the validated Rome IV criteria. Anxiety and depression were assessed using a validated Vietnamese version of the Hospital Anxiety and Depression Scale (HADS).ResultsThe mean age of IBS patients was 49.5 ± 12.0 years, with females comprising 53.8%. IBS‐M was the most prevalent subtype (39.8%), followed by IBS‐C (39.2%) and IBS‐D (21.0%). Using the HADS cut‐off of ≥ 11 points for probable anxiety and depression, the prevalence was 21.0% and 11.8%, respectively. Expanding the criterion to a HADS of ≥ 8, indicating significant symptoms, increased the prevalence to 55.9% for anxiety and 40.8% for depression disorders. Patients with IBS‐C, IBS‐D, or IBS‐M exhibited a significantly higher risk of depressive disorders compared to those without IBS, with odds ratios of 4.261, 7.013, and 6.585, respectively (p < 0.001). Additionally, men were less likely than women to experience depressive disorders.ConclusionThe findings revealed a high prevalence of depression and anxiety disorders among Vietnamese patients with IBS. Those with the IBS‐M or IBS‐D subtypes and a greater number of gastrointestinal symptoms were more likely to experience higher levels of depression and anxiety, particularly women.
The flowers extracts of Citrus aurantium regulates fat metabolism in obese C57BL/6J mice by improving intestinal microbiota disorders
Authors: Hao Ke‐Xin , Shen Chun‐Yan , Jiang Jian‐Guo 
Published: February 2025

AbstractBackgroundObesity can lead to many diseases such as diabetes, hypertension, cancer and cardiovascular diseases, which seriously affect people's quality of life and health.Aims of the studyTo investigate the main components and potential of n‐butanol extract from Citrus aurantium L. var. amara Engl to reduce lipid accumulation and to explore its modulatory effects on the gut microbiota.MethodsThe main components of n‐butanol extract were analyzed using liquid chromatography quadrupole trap mass spectrometry (LC‐QTRAP‐MS) and a high‐fat diet‐induced obese mouse model was established to analyze its effects on the determination of gene expression levels and intestinal microbiota using reverse transcription quantitative polymerase chain reaction (RT‐qPCR) and 16S rRNA gene sequence method.ResultsThe n‐butanol extract mainly consists of 15 components, and it could significantly inhibit weight gain, reduce liver coefficient and improve oxidative damage. By regulating the expression of related genes, it inhibited hepatic steatosis and hypertrophy of epididymal tissue. The n‐butanol extract increased the diversity of intestinal microbiota, improved the composition and structure of the flora, and reversed the high‐fat diet‐induced disturbance of intestinal microbiota in mice.ConclusionThese results indicated that the n‐butanol extract of C. aurantium could inhibit lipid accumulation and provide a more comprehensive basis for the development and utilization of C. aurantium in anti‐obesity activity. © 2025 Society of Chemical Industry.
Exploring Access to Care in Zimbabwe Using the 3‐Delay Model
Authors: Green Katerina J. , Matinhira Naboth N. , Jain Amiti , Vallecillo Tissiana , Arya Priya , Candelo Estephania , Katiro Munyaradzi , Nyamurowa Tafadzwa , Douse Dontre' M. , Wiedermann Joshua P. 
Published: February 2025

ABSTRACTObjective(s)We aim to identify the diversity of barriers to care for otolaryngology‐head and neck surgery patients in Harare, Zimbabwe.MethodsInterviews were conducted at four general otolaryngology clinics in Harare in October 2022.The patient population included children and adults presenting to either government or private clinics. Via interpreter, six standardized questions were discussed with each patient. Survey responses were used to categorize patients into one or more of three types of delays: (1) deciding to seek care, (2) reaching the appropriate healthcare facility, and (3) receiving adequate care after reaching that facility.ResultsForty‐six patients participated in this survey. The average time from problem presentation to treatment in this population was 16.3 months. Twenty‐six percent of patients experienced more than one type of delay. The most common type of delay was Type 3 (67%). Many of these patients reached appropriate facilities but could not receive timely treatment due to lengthy wait times. Type 1 delays affected 35% of patients. Notable causes were fear of doctors, preference for traditional healing, or ignorance to a treatable problem. Type 2 delays were also reported in 37%, commonly due to long distance and time to travel and insufficient finances for these journeys.ConclusionsENT patients in Zimbabwe experience a myriad of delays to receiving appropriate care. Systemic issues, including backlogged surgical lists, convoluted referral patterns, and poor transportation infrastructure, are significant contributors to patient delays. The 3‐delay model is useful for identifying barriers to care for future efforts to improve patient access to safe and affordable surgical care.Level of EvidenceLevel VI.
A Strong Approximation in L2$$ {L}^2 $$ for the Solutions of the Maxwell System With Highly Oscillating Periodic Coefficients
Authors: Casado‐Díaz Juan , Khedhiri Nourelhouda , Lazhar Tayeb Mohamed 
Published: February 2025

ABSTRACTWe consider a Maxwell system on with highly oscillating periodic coefficients. It is known that the solutions converge in the weak‐ topology of to the solution of a similar problem with constant coefficients given as the ‐limits of the electric permittivity and the magnetic permeability, respectively, that is, the limit in the sense of the homogenization of linear elliptic equations with varying coefficients. However, it is not true that the elliptic corrector also provides a corrector for the solution of the Maxwell system, that is, an approximation of the solutions in the strong topology of . We shall prove that the oscillations in the space variable also produce oscillations in the time variable. We get a corrector consisting of adding to the elliptic corrector the sum of infinitely plane waves in the fast variable. Note that related results have been previously proved for the wave equation. Our proof is based on the two‐scale convergence theory for almost periodic functions. One of the novelties is to show how this contains the classical Bloch decomposition.
The Truncated Euler–Maruyama Method for Caputo Fractional Stochastic Differential Equations
Authors: Liu Jiajun , Zhong Qiu , Huang JianFei 
Published: February 2025

ABSTRACTIn this paper, we firstly construct the truncated Euler–Maruyama (EM) method for Caputo fractional stochastic differential equations (Caputo FSDEs) with the local Lipschitz condition and the Khasminskii‐type condition on drift and diffusion functions. After that, the boundedness and strong convergence of the numerical solutions are theoretically analyzed. Moreover, the strong convergence order of this presented truncated EM method is proved as , where denotes the order of Caputo derivative and . In the end, numerical experiments are demonstrated to confirm the correctness of the theoretical results.