bluuebunny/crossref_metadata_2025_split huggingface dataset:
Analysis of Cohort Stepped Wedge Cluster‐Randomized Trials With Nonignorable Dropout via Joint Modeling
Authors: Gasparini Alessandro , Crowther Michael J. , Hoogendijk Emiel O. , Li Fan , Harhay Michael O. 
Published: February 2025

ABSTRACTStepped wedge cluster‐randomized trial (CRTs) designs randomize clusters of individuals to intervention sequences, ensuring that every cluster eventually transitions from a control period to receive the intervention under study by the end of the study period. The analysis of stepped wedge CRTs is usually more complex than parallel‐arm CRTs due to more complex intra‐cluster correlation structures. A further challenge in the analysis of closed‐cohort stepped wedge CRTs, which follow groups of individuals enrolled in each period longitudinally, is the occurrence of dropout. This is particularly problematic in studies of individuals at high risk for mortality, which causes nonignorable missing outcomes. If not appropriately addressed, missing outcomes from death will erode statistical power, at best, and bias treatment effect estimates, at worst. Joint longitudinal‐survival models can accommodate informative dropout and missingness patterns in longitudinal studies. Specifically, within the joint longitudinal‐survival modeling framework, one directly models the dropout process via a time‐to‐event submodel together with the longitudinal outcome of interest. The two submodels are then linked using a variety of possible association structures. This work extends linear mixed‐effects models by jointly modeling the dropout process to accommodate informative missing outcome data in closed‐cohort stepped wedge CRTs. We focus on constant intervention and general time‐on‐treatment effect parametrizations for the longitudinal submodel and study the performance of the proposed methodology using Monte Carlo simulation under several data‐generating scenarios. We illustrate the joint modeling methodology in practice by reanalyzing data from the “Frail Older Adults: Care in Transition” (ACT) trial, a stepped wedge CRT of a multifaceted geriatric care model versus usual care in 35 primary care practices in the Netherlands.
OH Radical‐Initiated Oxidation of 1‐Dimethylamino‐2‐Nitroethylene: A Theoretical Study
Authors: Thoshiba S. V. , Sandhiya L. , Senthilkumar K. 
Published: February 2025

Abstract1‐Dimethylamino‐2‐nitroethylene (DMANE) is a nitroenamine, a building block of commonly used pesticides. In the present work, the OH‐initiated oxidation reaction of DMANE is investigated by performing electronic structure calculations using M06‐2X and ɷB97X‐D level of theories with 6‐311+G(d,p) basis set, and the single‐point energy calculations at the CCSD(T)/aug‐cc‐pVDZ level of theory. The initial OH‐radical addition and H‐atom abstraction reactions of DMANE are studied. The results obtained from initial reactions show that the OH‐addition reaction is more favorable than the H‐abstraction reaction. The rate constant for the formation of DMANE‐OH‐adduct intermediates, I1 and I2, is 1.58 × 10−10 and 2.54 × 10−09 cm3molecule−1s−1, which are about seven orders of magnitude higher than the rate of ozonolysis of nitroalkenes and other nitroenamines, showing the significance of OH‐initiated reactions of nitroenamines. The secondary reactions from the initially formed radicals are studied in detail to identify the products of the reaction and assess their toxicity. The toxicity assessment results show that DMANE is not harmful to aquatic organisms. The absorption spectra calculated for DMANE and favorable products show that the degradation of these compounds through photolysis is unlikely. The calculated photochemical ozone creation potential shows the significant role of these compounds in the formation of ozone in the atmosphere.
Effect of Substitutional Doping and Cu Adsorption on MoS2Nanowire: A Comparative DFT Study
Authors: Bhandari Anurag , Dua Piyush , Puri Nitin K. 
Published: February 2025

AbstractIn this study, we have investigated the effect of substitutional doped (Cu‐doped MoS2NW) and surface‐adsorbed Cu atom (Cu‐MoS2NW) on the electronic properties of MoS2 nanowire (NW) using Density Functional Theory (DFT). Our adsorption study revealed that the adsorption of the Cu atom was a chemisorption. Electron Localization Function (ELF) analysis indicates that the Cu atom formed a covalent and ionic bond with MoS2NW upon adsorption and substitutional doping, respectively. These findings indicate that a charge transfer occurred between the Cu atom and MoS2NW during the interaction, confirmed by the Bader charge method. Further, the work function calculation indicates that Cu‐doped MoS2NW exhibits a large negative variation in the work function, indicating enhanced electron emission capability of the Cu‐doped MoS2NW systems. All of our systems are thermodynamically stable based on our cohesive energy calculations. Overall, the DFT results suggest that Cu‐doped MoS2NW systems exhibit superior electrical conductivity, enhanced charge transfer, and larger variation in the work function compared to pristine MoS2NW and Cu‐MoS2NW. These findings confirmed that substitutional doping is an effective way to modify the electronic properties of MoS2NW. Therefore, Cu‐doped MoS2NW systems hold potential for applications in field emission and nanoelectronics devices.
Highly Sensitive TbCrO3 Capacitive Humidity Nanosensor Prepared by Sol–Gel Combustion
Authors: Lone Irfan H. , Islam Tarikul , Ahmed Jahangeer , Ahmed Sirajuddin , Ramanujachary Kandalam V. , Ahmad Tokeer 
Published: February 2025

AbstractNanoporous TbCrO3, a new ferroelectric humidity sensor, was developed by modified sol–gel combustion method at 900 °C. The nanostructured TbCrO3 underwent characterization through multiple techniques, such as crystalline and phase study by powder X‐ray diffractometer, particle size, size distribution, and morphology by transmission electron microscopy, surface area analyzer, and scanning electron microscope and optical analysis were employed by UV–vis diffuse reflectance spectroscopy. These tasks were employed to ascertain the phase purity, size distribution of particles, and the tunable energy photo bandgap of the prepared nanostructures. Diffraction investigations of TbCrO3 samples brought out exactly and clear in the previous literature peaks of highly crystalline orthorhombic structure. Room temperature ferroelectric loop and high surface area exhibit good dielectric relaxor properties of TbCrO3 nanoparticles. Not one but two bandgaps values were found at around ∼1.8 and 2.7 eV with the help of K‐M function through diffuse reflectance technique. For the first time, it was found to have ultra‐high humidity sensitivity. Sensors of TbCrO3 nanoparticle show excellent humidity sensing behavior in the range of 4%–7%, which promptly increased up to 80% and then reached a stable value.
Fabrication of the Plant Extract Loaded Antimicrobial Nanofiber for Biofilm Associated Infections
Authors: Erdoğmuş Sevim Feyza , Sarikurkcu Cengiz , Yilmaz Mustafa Abdullah 
Published: February 2025

AbstractThis study aims to determine the chemical composition of Stachys tmolea and to assess its antimicrobial potential for biomedical applications. The 53 phytochemicals of Stachys tmolea were elucidated by liquid chromatography–electrospray tandem mass spectrometry. The rich phytochemical profile of Stachys tmolea highlights the prevalence of quinic acid, chlorogenic acid, and cosmosiin in the plant's methanol extract. The electrospinning technique was used to obtain polycaprolactone/chitosan/sericin nanofibers. The nanofiber structure is characterized by SEM, XRD, FITR, and TGA. The highest antimicrobial activity (19 ± 1.00) was found in 100 mg/mL of plant extract against Staphylococcus aureus ATCC 25923 and was evaluated as susceptible. Staphylococcus aureus ATCC 25923 and Listeria monocytogenes ATCC 1911 were found to be sensitive to plant extract loaded nanofiber. Antibiofilm test results revealed that the most effective group was determined as 2 x MIC of the plant extract (72% inhibition) for biofilm inhibition of Staphylococcus aureus ATCC 25923.
Investigating the Antimicrobial, Antidiabetes, and Antioxidant Potential of Hydroxyl‐Containing Schiff Bases, In Vitro, and Computational Studies
Authors: Adeleke Adesola A. , Oladipo Segun D. , Luckay Robert C. , Akintemi Eric Oluwafisayo , Olofinsan Kolawole A. , Yussuf Sodiq T. , Ademosu Damilare D. 
Published: February 2025

AbstractFour azomethine compounds (L1–L4) derived from the reaction of p‐hydroxybenzaldehyde and various primary amines are reported herein. Various analytical and spectroscopic techniques were employed to characterize the synthesized compounds. The antidiabetic properties of L1–L4 were evaluated by exploring α‐amylase and α‐glucosidase assays, where L2 and L3 displayed good antidiabetic properties with an IC50 values of 0.06 and 0.03 mg/ml for the α‐amylase assay, respectively, better than the acarbose (standard drug) with IC50 value of 0.08 mg/ml. With the exception of L4, the antioxidant activity of L1–L4 showed good nitric oxide radical scavenging capacity and their significant DPPH free radical scavenging ability. The antibacterial activities of the compounds are dose‐dependent, and compounds L1 and L2 showed notable activities. Computational studies of L1–L4 using density functional theory and the molecular docking methods indicated that L2 had an energy gap of 7.10 eV, making it the least reactive, while L3 had an energy gap of 6.52 eV, making it the most chemically reactive.
Harnessing of Carboxymethylated Rice Straw Biowaste as Anionic Adsorbent for Cationic Dye: Isotherm, Kinetics, Thermodynamics, and Reaction Mechanism
Authors: Mostafa Khaled M. , El‐Sanabary Azza A. 
Published: February 2025

AbstractRice straw (RS) biowaste was turned into a high‐performance anionic adsorbent for basic red 46 (cationic dye) by treating it with monochloroacetic acid via carboxymethylation utilizing a microwave heating method. For this objective, five levels of carboxymethylated RS (CMRS) with varying degrees of carboxymethylation expressed as carboxyl content, denoted as (CMRS‐I to CMRS‐V), were synthesized and characterized using FTIR, SEM, XRD, zeta potential, and BET analysis. Different parameters impacting cationic dye adsorption represented as adsorption capacities, such as pH, carboxymethylation extent, treatment duration, and cationic dye and RS concentrations, were thoroughly investigated. Various kinetic models (pseudo‐first‐order and pseudo‐second‐order), isothermal (Langmuir, Freundlich, and Temkin), and thermodynamic investigations were used. The results demonstrated that (a) FTIR, SEM, XRD, zeta potential, and BET analysis confirmed the formation of carboxyl groups onto the CMRS; (b) the adsorption capacity increased by increasing the pH value from 1 to 10, the extent of carboxymethylation from 37.9 to 189.7 meq‐COOH/100 g sample, cationic dye concentration from 10 to 100 mg/L, and the adsorption time up to 180 min then leveled off afterward; (c) maximum adsorption capacity was determined to be 31.2 mg/g at pH 10, 50 mg/L dye concentration, 180 min adsorption period, and 0.1 g adsorbent; and (d) kinetic and isothermal experiments demonstrated the superiority of the pseudo‐second‐order rate equation and Langmuir model with higher R2 values. The computed thermodynamic characteristics showed that the adsorption process was feasible, spontaneous, and exothermic at 298–318 K. Finally, a comparison with other adsorbents, regeneration, and adsorption mechanisms has been proposed.
Improving the Performance of Copper‐Based Metal‐Organic Decomposition Inks Modified with Copper‐Coated Carbon Nanotubes
Authors: Zhang Lei , Yang Kenan , Xue Daodao , Zhou Shisheng 
Published: February 2025

AbstractCopper ink is inexpensive but easily oxidized, often requiring high‐temperature sintering and reducing atmosphere. However, high temperatures and reducing atmospheres should be avoided in practical applications. In this study, electroless copper‐coated CNTs (Cu‐CNTs) with high mechanical strength, high conductivity, and oxidation resistance are used as conductive fillers. Isooctylamine and 2‐amino‐2‐methyl‐1‐propanol (AMP) are used as complex agents. A copper‐based metal‐organic decomposition (Cu MOD) ink that can be sintered quickly and at low temperature in an air atmosphere is successfully prepared. The Cu‐CNTs uniformly dispersed in the Cu MOD ink act as heterogeneous nucleation sites, not only facilitating the nucleation and growth of copper nanoparticles but also serving as bridges to link the newly formed copper nanoparticles together. The densification, uniformity and mechanical stability of the conductive pattern are significantly improved. Notably, when the Cu‐CNTs content is 0.25 wt.%, the densification, conductivity, and mechanical stability of the cured patterns are maximally improved. The resistivity of the Cu‐CNTs‐0.25 wt.% conductive pattern is as low as 30 × 10−5 Ω·cm. After 1000 bending cycles, the relative resistance (R/R0) of the conductive pattern only increased to 3.4. Due to its excellent conductivity and mechanical stability, it holds significant potential for application in low‐cost flexible printed electronic devices.
Visible‐Light‐Induced Catalyzed C─H/N─H Cross Coupling of Quinoxalin‐2(1H)‐ones with Aliphatic Amines Using Mesoporous Graphitic Carbon Nitride
Authors: Lin Xueying , Fan Congxuan , Cai Mushou , Song Guangliang , Zhu Hongjun 
Published: February 2025

AbstractIn this study, we report a visible‐light‐induced catalyzed C─H/N─H cross coupling of quinoxalin‐2(1H)‐ones with aliphatic amines using DABCO (1,4‐diazabicyclo[2.2.2]octane) assisted mpg‐C3N4 (mesoporous graphitic carbon nitride). This reaction yields 3‐aminoquinoxalin‐2(1H)‐ones in moderate to high yields under room temperature conditions in tetrahydrofuran as solvent and O2 as the sole oxidant. This method displays a good functional group tolerance, requires mild reaction conditions, and enables easy recovery and reuse of the photocatalyst (4 recycles). This pathway to amination, which is predicated upon the use of DABCO as both a base and an electron transfer agent, reveals through a preliminary mechanistic investigation that the reaction involves a radical process.
Development and Validation of a Highly Sensitive LC‐MS/MS Method for Quantification of Mutagenic N‐Nitroso Desmethyl Citalopram in Drug Formulations
Authors: Vallamkonda Bhaskar , Yarguntla Srinivasa Rao , Challa Ranadheer Reddy 
Published: February 2025

AbstractThe global pharmaceutical industry is presently apprehensive about nitrosamine impurities and nitrosamine drug substance‐related impurities (NDSRIs), which are known as human mutagens. Citalopram, a selective serotonin reuptake inhibitor, ranks among the most frequently prescribed antidepressants worldwide. It is a primary medicine utilized for the treatment of depression. Based on a theoretical assessment of the structure of Citalopram for the potential formation of an NDSRI, it was determined that it can indeed form an NDSRI, namely N‐Nitroso Desmethyl Citalopram. The Carcinogenic Potency Category Assessment indicates that the impurity is classified as carcinogenic Category 1, with an acceptable intake limit of 26.5 ng per day (ng/day). Due to their elevated cancer risk, a very sensitive quantitative method is essential. An LC‐MS/MS method was established for quantification utilizing a Poroshell StableBond‐C18 column with dimensions of 150 (length) × 4.6 (internal diameter) mm and a particle size of 2.7 µm, with the column temperature maintained at 30°C. A 50 mM formic acid buffer and acetonitrile are employed in a 50:50 v/v ratio, with a flow rate of 0.5 mL/min in isocratic mode for peak elution. A multiple reaction monitoring program, MRM, was employed in mass spectrometry, utilizing three product ions at m/z 291.1 (quantifier), 138, and 263.1 (qualifier) with electrospray ionization mode. The LC‐MS/MS method was validated in accordance with regulatory criteria and deemed appropriate for its intended application. The employed approach is a highly sensitive analytical technology that will assist the scientific community by offering insights into the mutagenic impurity levels in citalopram drug formulations.
Surface treating and hybridizing short carbon fibers: toward reinforcement of cementitious composites
Authors: Ghamarpoor Reza , Jamshidi Masoud , Zojaji Koosha 
Published: February 2025

AbstractThe aim of this work was inducing enhanced flexural properties to high‐strength but brittle short carbon fiber reinforced cementitious composites (SCFRCCs). PVA and PP fibers are used as hybrids with carbon fiber (CF) in the cementitious composite. Their deformation capability under stress was considered as an effective method for improving the flexural properties of SCFRCCs. It was found that by increment in the CFs length (from 3 to 6 mm) and concentration (0.8–2 vol%), the flexural strength and toughness enhanced by 32%, 142%, 53%, and 480%, respectively. Surface treatment of CFs by acetone caused 34% decrement in the pullout strength but 29% and 43% enhancement in the flexural strength and toughness of the composites, respectively. Hybridizing CFs and trilobal PP fibers caused achievement of significant flexural performances and 88% increment in flexural toughness compared to the acetone‐treated CF containing composite.
Experimental and theoretical analysis of PVC‐CFRP confined steel reinforced concrete columns under axial compressive load
Authors: Tao Qinglin , Zhang Yi , Guan Yongying , Kong Jiong , Gao Zhijie , Kong Zhengyi 
Published: February 2025

AbstractThe PVC‐CFRP confined steel reinforced concrete (PCSRC) is a composite structure formed by embedding steel inside PVC‐FRP pipes and pouring concrete. It boasts advantages such as high bearing capacity, corrosion resistance, and the ability to withstand substantial plastic deformation. The PVC‐FRP pipe is created by intermittently winding CFRP strips on the surface of a PVC pipe. To investigate the mechanical properties of PCSRC in short columns, 10 specimens under axial compression, varying different parameters including section diameter, steel content, yield strength of H‐shaped steel, CFRP strip spacing, and concrete strength are designed. The test results revealed that the primary damage modes observed are PVC tube bursting and CFRP strips rupturing. The ultimate bearing capacity of the specimens increased with larger section diameters, higher concrete strength, increased yield strength of H‐shaped steel, greater steel content, and narrower CFRP strip spacing. Moreover, as the concrete strength increases, the rate of degradation in axial compressive rigidity also accelerates, while the other parameters have relatively minor influences. Based on these experimental findings, a theoretical formula to predict the strength of PCSRC under axial compression is developed, and it aligns well with the experimental results.
Survey on Kampo formulas frequently prescribed by physicians belonging to the Japanese Society for Oriental Medicine
Authors: Tahara Eiichi , Uneda Kazushi , Mori Masayuki , Kaneko Akira , Mitsuma Tadamichi , Tanikawa Kiyoaki 
Published: February 2025

AbstractAimWe conducted a web‐based survey of physician members of the Japan Society for Oriental Medicine (JSOM) to investigate trends in Kampo formulas prescribed by Kampo specialists.MethodsJSOM physician members were surveyed using Microsoft Forms from December 1, 2022 to January 27, 2023. Respondents subjectively ranked their top five Kampo formulas, commenting on each formula.ResultsThere were 475 respondents, representing 6.4% of all JSOM members. The respondents had similar sex and age distributions and affiliation regions to all JSOM members. The most common Western medicine specialty of the respondents was internal medicine (13.3%), followed by obstetrics and gynecology (12.2%) and gastroenterology (6.9%). In total, 284 (59.8%) respondents were licensed as board‐certified physicians of the JSOM and 107 (22.5%) had more than 30 years of experience in prescribing Kampo formulas. The Kampo formulas were prescribed as extracts by 360 (75.8%) respondents, whereas only 115 (24.2%) prescribed decoctions. The most frequently used Kampo formula was goreisan, followed by hochuekkito, keishibukuryogan, kamishoyosan, and hachimijiogan. Several commonly used Kampo formulas supported by scientific evidence, including daikenchuto, goshajinkigan, and bofutsushosan, were ranked low in our survey. In addition, differences among respondents in sex, age distribution, affiliated regions, Western medicine specialties, and proficiency in Kampo medicine influenced the trends in frequently prescribed Kampo formulas.ConclusionOur study identified the most frequently prescribed Kampo formulas among physician members of the JSOM. They selected Kampo formulas with diverse pharmacological properties to treat imbalances in qi, blood, and fluids. Kampo decoctions were rarely used, even by specialists.
Exome‐wide molecular insights from blood and urine liquid biopsies in genitourinary cancers
Authors: Jia Eric , Zheng Tiantian , Huang Yong , Du Pan 
Published: February 2025

AbstractBackgroundLiquid biopsy has emerged as a non‐invasive method for real‐time cancer monitoring especially in genitourinary (GU) oncology. Most current studies utilize a panel‐based molecular profiling ranging from 50–600 genes; however, a comprehensive exome‐wide profiling of real‐world patient samples has been lacking.MethodsOver 2000 liquid biopsy samples were analyzed in this study, including urine samples from early‐stage bladder cancer and plasma samples from prostate, lung, breast, esophageal, head and neck cancers, among others. Cell‐free DNA (cfDNA) was extracted from these samples and analyzed using PredicineWES+™, a boosted comprehensive whole‐exome sequencing (WES) assay with an in‐depth coverage of 600 cancer‐related genes derived from the PredicineATLAS™ panel. Data analysis was conducted in‐house using Predicine's DeepSea bioinformatics software.ResultsThe PredicineWES+™ assay demonstrated high sensitivity for detecting somatic mutations across the exome and showed comparable tumor mutational burden (TMB) estimates with the PredicineATLAS™ panel. Interestingly, the highest tumor TMB score was observed in bladder cancer among the analyzed cancers, which is consistent with literature using tissue‐based genomic profiling. The most common cancer variants include TP53, ERBB2, KRAS, PIK3CA, FGFR3, APC, among others.ConclusionLiquid biopsy‐based genomic profiling across various cancer types provides an in‐depth analysis of biomarker discovery for personalized cancer care, setting the foundation for improved cancer diagnosis and personalized treatment strategies for urological diseases.