bluuebunny/crossref_metadata_2025_split huggingface dataset:
Assessing Matrix and Nonmatrix, Single, and Multipoint Calibration of Trace Elements Using LA‐ICP‐MS on a Tropical Speleothem
Authors: Sekhon Natasha , Gao Annabelle , Mallick Soumen , Partin Judson W. , Cardenas M. Bayani , Ibarra Daniel E. 
Published: February 2025

ABSTRACTRationaleSuites of trace elements are routinely used in speleothems as proxies to understand periods of past climate change. Laser ablation techniques are regularly implemented to acquire high resolution (50‐μm) trace element concentrations in carbonate archives for paleoclimatology. There exists limited research investigating Laser Ablation‐Inductively Coupled Plasma‐Mass Spectrometry (LA‐ICP‐MS) protocols using speleothem samples. This study investigates the difference between using matrix (carbonate) and nonmatrix (silicate) matched reference materials and the utility of 1‐point versus multiple point calibration curves.MethodsFollowing an extensive review of published literature on speleothem LA‐ICP‐MS analyses, we conducted two laser ablation experimental runs 8 months apart on a 2.7‐cm section of a natural speleothem using matrix and nonmatrix matched reference materials. We used a 193‐nm wavelength Analyte G2 laser attached to a X‐Series‐2 ICP‐MS, a silicate reference material, and three carbonate reference materials. Next, we calculated concentrations using a 1‐point calibration curve, a 2‐point calibration curve, and a 3‐point calibration curve.ResultsThe analysis of matrix and nonmatrix matched reference materials demonstrates that the trends of trace elements/Ca are minimally impacted by the matrix material of the standard. We also show that 2‐ and 3‐point calibration curves bracket the range of sample concentrations compared to a 1‐point (silicate) calibration curve. The calculated cave‐air temperatures using Mg/Ca concentrations fall within error of each other regardless of the calibration curve approach applied.ConclusionsOur experiments provide a proof of concept on the conventional setup of standards during LA‐ICP‐MS speleothem analysis. We suggest the use of at minimum a 2‐point (silicate plus carbonate or carbonates) calibration curve that crucially bracket the range of sample concentrations rather than relying on a 1‐point silicate standard that does not bracket the sample concentration. Finally, our results have implications for both speleothem studies that use LA‐ICP‐MS analytical techniques and additional carbonate archives.
An Efficient Lightweight Multi Head Attention Gannet Convolutional Neural Network Based Mammograms Classification
Authors: Muthukrishnan Ramkumar , Balasubramaniam Ashok , Krishnasamy Vijaipriya , Ravichandran Sarath Kumar 
Published: February 2025

ABSTRACTBackgroundThis research aims to use deep learning to create automated systems for better breast cancer detection and categorisation in mammogram images, helping medical professionals overcome challenges such as time consumption, feature extraction issues and limited training models.MethodsThis research introduced a Lightweight Multihead attention Gannet Convolutional Neural Network (LMGCNN) to classify mammogram images effectively. It used wiener filtering, unsharp masking, and adaptive histogram equalisation to enhance images and remove noise, followed by Grey‐Level Co‐occurrence Matrix (GLCM) for feature extraction. Ideal feature selection is done by a self‐adaptive quantum equilibrium optimiser with artificial bee colony.ResultsThe research assessed on two datasets, CBIS‐DDSM and MIAS, achieving impressive accuracy rates of 98.2% and 99.9%, respectively, which highlight the superior performance of the LMGCNN model while accurately detecting breast cancer compared to previous models.ConclusionThis method illustrates potential in aiding initial and accurate breast cancer detection, possibly leading to improved patient outcomes.
Uterus transplantation: A clinical breakthrough after systematic preclinical research
Authors: Brännström Mats , Milenkovic Milan , Tsakos Elias 
Published: February 2025

AbstractBackgroundUterus transplantation is a groundbreaking solution for absolute uterine factor infertility, offering women the potential for full biological motherhood. Since the first human trial in 2012 and the birth of the first baby in 2014, over 140 procedures have been performed globally, resulting in more than 70 live births.MethodsThis review synthesizes data from foundational animal research, patient eligibility criteria, and advancements in surgical techniques for uterus transplantation. It examines live and deceased donor grafts, the role of assisted reproductive technologies, and obstetrical outcomes.Main FindingsAnimal studies have been pivotal in transitioning uterus transplantation into clinical practice. Surgical advancements, including robotic‐assisted live donor hysterectomy, have improved precision. Protocols for in vitro fertilization have evolved, optimizing treatment before and after transplantation and reducing the time between transplantation and embryo transfer. Obstetrical outcomes show increased risks, such as hypertensive disorders and preterm births, underscoring the importance of thorough monitoring during pregnancy.ConclusionDespite its complexities, uterus transplantation represents a transformative advance in reproductive medicine. It provides a viable path to biological motherhood for women with uterine infertility and marks significant progress in both transplantation and fertility treatments, paving the way for further refinement and broader application.
Prescribed‐Time Prescribed Performance Leader Follower Formation Control for Wheeled Mobile Robots With Any Bounded Initial Value
Authors: Zhao Yu , Yan Huaicheng , Hu Yunsong , Li Zhichen , Shi Yifan 
Published: February 2025

ABSTRACTThis paper investigates prescribed‐time prescribed performance control with any bounded initial values for wheeled mobile robot formation systems with uncertain dynamic models and visibility constraints. Visual information is provided by the fixed onboard camera. However, due to limitations in picture quality and frame size, there are constraints on both tracking distance and angle. In addition, constraints caused by collisions are also under consideration. Both barrier Lyapunov functions and performance functions are proposed to overcome these constraints. In contrast to existing prescribed performance control (PPC) methods, which necessitate the initial values of the tracking errors to fall within the prescribed performance functions, an error transformation method is introduced to ensure that the tracking errors can converge to the preset boundaries within a predefined time, regardless of the bounded initial values. Then, utilizing the backstepping procedure and neural network (NN) approximation, a practical prescribed‐time controller (PPTC) is formulated to guarantee the formation tracking errors can converge into a small neighborhood of the origin in the prescribed time while meeting the performance constraints. The NN approximation also achieves model uncertainty approximation in robot systems within the prescribed time. Finally, a numerical example is given to illustrate the effectiveness of the proposed method.
RMST for Interval‐Censored Data in Oncology Clinical Trials
Authors: Gao Xiyuan , Lyu Tianmeng , Xu Menghao , Hampson Lisa V. , Du Yan , Lin Renxin , Yateman Nigel , Tian Lu , Sun Jianguo 
Published: February 2025

ABSTRACTIn oncology studies, the assumption of proportional hazards is often questionable due to factors such as the presence of cured patients, a delayed treatment benefit, and possible treatment switching. The restricted mean survival time (RMST) has emerged as a valuable alternative summary measure to the hazard ratio (HR) in this scenario as it provides a clinically meaningful interpretation of treatment benefit without additional assumptions. As a commonly used primary endpoint, progression‐free survival (PFS) is defined as the time from randomization to the first occurrence of death or progression of disease (PD). However, PFS involves dual observation processes where, in practice, the exact death time is typically recorded, but PD is interval‐censored. This feature is also present in other commonly used primary endpoints, including event‐free survival, disease‐free survival, and relapse‐free survival. The conventional approach imputes the PD time with the right boundary of the time interval during which the PD occurs. This paper presents alternative estimation and inference approaches to estimate RMST with a mixture of right‐censored and interval‐censored data. Different approaches are explored by simulation under various plausible scenarios for oncology clinical trials with regard to the assessment frequency, randomness in the actual assessment times, and size of treatment effect. The choice of the restricted time point in RMST is also explored. The simulation results indicate that the RMST estimators that take account of the interval censoring inherent in the data are unbiased and more accurate than the conventional estimators, while the performance for two‐group comparisons is comparable. Furthermore, the performance of the proposed estimators is contingent on the scheduled assessment plan and patients' visit window.
Molecular Designing and Simulation‐Driven Exploration of Benzotrithiophene‐Based Semiconductors for Organic Photovoltaics
Authors: Ahmed Rimsha Mujahid , Adnan Muhammad , Irshad Zobia , Hussain Riaz , Darwish Hany W. , Lim Jongchul 
Published: February 2025

AbstractSmall‐molecular hole transport materials (SM‐HTMs) are highly attractive due to their easy synthesis, low cost, and high performance when fabricated in organic solar cells (PSCs). Herein, we designed eight new scorpion‐shaped benzotrithiophene‐based (BTT) molecules (RIM1‐RIM8) by introducing π‐spacers and acceptors as side‐chain functional groups. We subsequently characterized these designed (RIM1‐RIM8) series by employing advanced quantum‐chemical approaches along with the synthetic reference molecule RIM. We extensively investigated the structure‐property relationship and the impact of end‐capped modifications on the optical, optoelectronics, charge‐carrier dynamics and photovoltaic characteristics. We also estimated the binding energy, reorganizational energies of holes and electrons, light harvesting efficiency, density of states, transition density matrix, electrostatic potential, dipole moment, and electron‐hole analysis. Among all the designed molecules, RIM4 shows the highest absorption at 615.67 nm, the lowest bandgap (2.46 eV) energy, and efficient charge‐carrier transport properties—which suggest RIM4 could be used efficiently in fabricating high‐performance organic and PSCs. Moreover, we also performed a donor/acceptor (RIM4:PC70BM) complex study to estimate the charge shifting from the HOMO of RIM4 to the LUMO of PC70BM at the donor/acceptor interface. Consequently, we suggest these newly designed scorpion‐shaped RIM1‐RIM 8 molecules for developing efficient next‐generation organic and PSCs.
Computational Insights into the Electronic Structure of 3‐Phenyl Coumarins
Authors: Giri Rajesh , Payal Ritu 
Published: February 2025

AbstractThe structural and geometry parameters of 3‐phenyl coumarins were studied utilizing DFT/BL3YP/6‐311++G(d,p) approach. The frontier molecular orbital (FMO) analysis was implemented to understand the nature of intramolecular charge transfer (ICT) within the molecules. The analysis also computes the global descriptors to account for their electronic and optical properties. The electrostatic potential surfaces (ESP) and Mulliken charges on their optimized geometries reveal charge distribution across the molecular framework. UV–Visible absorption spectra of molecules were obtained from TDDFT computations to identify the different peaks and corresponding electronic transitions. IR spectra have been elucidated to examine the vibrational frequencies of different bonds. Hirshfeld surface (HS) analysis and 2D fingerprint plots investigated the type of interactions in the molecule and interpret H⋯H interactions as the prominent one. The ESP maps confirmed O2 atom and hydrogen atom of coumarins as electrophilic and nucleophilic centers, respectively. The global descriptors (η, χ, μp, and ω) calculated from FMO analysis labeled molecules as strong electrophiles with high chemical reactivity and stability. The results validated the computed molecular properties relationship with the chemical substitutions. The present analysis fortifies the stability of 3‐phenyl coumarins and reflects amplified ICT in polar solvents proposing their suitability in various energy‐modulated applications.
Vibrational Dynamics and Heat Capacity of Poly (p–Phenylene)
Authors: Srivastava Seema , Srivastava Shweta , Fatima Gazala Roohi 
Published: February 2025

AbstractA computational investigation of Poly (p–Phenylene), also known as PPP, is presented that analyses vibrational frequencies in normal modes and associated dispersion curves utilizing the field of force defined by Urey–Bradley. In addition, modes corresponding to the regions of high density of states and other characteristic features of dispersion curves such as repulsion and exchange of character are discussed. Conformation sensitive modes of other α–helices are compared. Heat capacity is obtained from the dispersion curves via density of states and it is found in agreement with the reported data.
Enhancement of Boehmite‐derived Aluminum Oxide Catalysis for Intramolecular Aldol Condensation of 2,5‐hexanedione to 3‐methyl‐2‐cyclopentenone by Lanthanum Loading and Thermal Treatment
Authors: Nishimura Shun , Ling Zijian 
Published: February 2025

AbstractImprovement of boehmite (AlOOH)‐derived aluminum oxide catalyzed intramolecular aldol condensation of 2,5‐hexanedione (HDN) to 3‐methyl‐2‐cyclopentenone (MCP) is examined by addition of another element (M: Ca, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Sr, In, La, Ce, Gd, and none) as 3 wt% (in theory) with thermal treatment at 600 °C. It is particularly interesting that only the La‐loaded AlOOH exhibited positive performance of 49% yield for MCP in comparison to pristine AlOOH of 40% yield under the same reaction condition (3.0 mmol HDN). The calcination temperature and loading amount of La were surveyed further to assess the unique trends of La‐derived reactivity. Findings indicate 5 wt% La‐loaded AlOOH calcined at 500 °C as the best catalyst affording 60% yield and 71% selectivity for MCP production among the various La‐loaded Al2O3 categories. As generated La/Al2O3 also possesses good stability for continuous transformation of HDN to MCP, which is appreciable for more than 20 h while maintaining greater than 80% selectivity in a liquid‐flow reactor system.
Exploring Diethylaminoethyl Cellulose: Synthesis, Stability, and Degradation Dynamics
Authors: Hamdaoui Lahcen El , Rahim Asmaa M Abdel , Assoumani Nidhoim , Marouani Maryam EL , Mariyem Abouri , Es‐Said Amine , Hamidi Adnan El 
Published: February 2025

AbstractThis research explores the synthesis and characterization of diethylaminoethyl cellulose (DEAE‐cellulose), along with a comprehensive analysis of its pyrolysis properties and degradation kinetics. The DEAE‐cellulose was characterized by infrared spectroscopy, X‐ray diffractometry, scanning electron, and EDX microscopy. The thermal behavior of DEAE‐cellulose has been investigated using TGA at four heating rates: 5, 10, 15, and 20 °/min. The kinetic parameters were obtained using four isoconversional model‐free methods proposed by Kissinger, FWO, KAS, and Starink. Using the Kissinger technique, the activation energy and pre‐exponential factor were determined to be 106.94 kJ/mol and 2.2 × 109 min−1, respectively. In contrast, the average activation energy for free model approaches is 87.48, 82.66, and 82.97 kJ/mol when utilizing the FWO, KAS, and Starink methods, respectively. Then, the most probable reaction functions have also been determined by the CoatsRedfern method, leading to greatly improved calculation performance over the entire conversion range. The 1D diffusion model (D1) at 5 °/min could be considered the best‐fitted model reaction to describe the pyrolysis of DEAE‐cellulose. Various types of reaction mechanism models have been used to determine the thermodynamic parameters at β = 5 °/min, all models have shown positive △H except P1/4 (power law, n = 1/4).
Chemical Composition, Antioxidant, and Enzyme Inhibitory Activities of Onosma bulbotrichum Extracts
Authors: Hartavi Abdulmetin , Sarikurkcu Cengiz , Kirkan Bulent , Binzet Riza , Tepe Bektas 
Published: February 2025

AbstractExploring plant‐based compounds for potential therapeutic applications necessitates detailed analysis of their chemical properties and bioactivities. This study investigated the chemical composition, antioxidant, and enzyme inhibitory activities of water, methanol, and ethyl acetate extracts of Onosma bulbotrichum. Qualitative (spectrophotometric) and quantitative (chromatographic) techniques are used to quantify phenolics, flavonoids, and individual compounds, while antioxidant activities are assessed using multiple assays, including FRAP, DPPH, and ABTS. Enzyme inhibitory activities are evaluated against AChE, BChE, tyrosinase, α‐amylase, and α‐glucosidase. Results indicated that the methanol extract has the highest total phenolic and flavonoid contents, correlating with its superior antioxidant capacities in the FRAP and DPPH assays. The ethyl acetate extract shows significant inhibition of α‐amylase and α‐glucosidase, suggesting its richness in less polar bioactive compounds. Correlation analysis highlighted specific phenolics, such as vanillic acid, as major contributors to antioxidant and enzyme‐inhibitory activities. The observed bioactivities of the extracts suggest that O. bulbotrichum contains compounds with potential therapeutic benefits, particularly in managing oxidative stress and metabolic disorders. Future studies should focus on isolating and characterizing individual active compounds and exploring their mechanisms of action in more depth.
Design, Synthesis, and Molecular Docking Studies of 2‐Azetidinone‐Based Combretastatin A‐4 Analogues with Anticancer Activity
Authors: Ayrim Nabel B. , Balakit Asim A. , Laftaa Souad J. , Alkazazz Fatin Fadhel , Bekkar Yahia , Bourougaa Lotfi , Saleh Basil A. 
Published: February 2025

AbstractThis study develops new combretastatin A‐4 (CA‐4) analogues to enhance anticancer efficacy, selectivity, and address drug resistance. A series of 2‐azetidinones, designed as CA‐4 analogues, feature two substituted phenyl rings bridged by an amidic carbonyl and a β‐lactam ring. Target compounds (7–11, 20–23, and 28–31) were synthesized through two‐step routes and characterized using FT‐IR, 1H NMR, 13C NMR, and mass spectrometry. Anti‐proliferative activity against the breast cancer cell line MCF‐7 and the normal cell line WRL 68 revealed compounds 9 and 21 as the most potent, with IC50 values of 34.27 and 28.86 µM, respectively. Molecular docking studies of these compounds showed high binding affinity to the colchicine site on tubulin (PDB ID: 4O2B). Results suggest that symmetrical aromatic rings in this scaffold may enhance anticancer activity, highlighting compounds 9 and 21 as promising candidates.
The Magnetic Catalyst CoFe2O4/CoFe@BC Derived from Loofah Exhibits High Efficiency in Degrading Levofloxacin
Authors: Ruan Chuanda , Zhang Limeng , Song Ziyan , Zheng Xiaodan , Han Lifeng , Fu Zhifei , Guo Qinwei , Wang Meng , Tian Fei 
Published: February 2025

AbstractTo mitigate pollution caused by levofloxacin (LVF) in aquatic environments, a magnetic catalyst, CoFe2O4/CoFe@BC (CF@BC), was synthesized using loofah‐derived biochar (BC) as a support, through coprecipitation followed by calcination at high temperatures. CF@BC was utilized for the degradation of LVF in aqueous solutions containing peroxymonosulfate (PMS), requiring no additional energy input. CF@BC demonstrates exceptional catalytic performance, even under acidic conditions, achieving a degradation rate of 98% within 4 min. Compared to pure CoFe2O4 nanoparticles (CF), CF@BC exhibits smaller particle sizes and improved dispersion properties, enhancing the exposure of reactive sites. The degradability of the CF@BC/PMS system is nearly three times greater than that of the CF/PMS system under identical conditions. Furthermore, the CF@BC/PMS system demonstrated effective degradation of LVF across a wide initial pH range (3 to 9) and maintained high degradation efficiency after three cycles. Both Co(II)/Co(III) and Fe(III)/Fe(II) are involved in the activation process of PMS, with SO₄•− and 1O₂ being the predominant species contributing to degradation. Additionally, two pathways for the degradation of LVF have been proposed. The CF@BC/PMS system developed in this study can be effectively applied to remediate water contaminated by LVF.
Combined Computational Techniques for Discovery of Novel Pyrazolo[3,4‐d]pyrimidine Derivatives as PAK1 Inhibitors
Authors: Asati Vivek , Gupta Shankar , Baweja Gurkaran Singh , Irani Mehdi , Monga Vikramdeep , Almehizia Abdulrahman A. 
Published: February 2025

AbstractP21‐activated kinase 1 (PAK1) is a protein kinase involved in various cancers, making it an attractive target for therapeutic intervention. This study employed a comprehensive computational approach, including pharmacophore modeling, three dimensional‐quantitative structure‐activity relationship (3D‐QSAR) analysis, virtual screening, and molecular dynamics (MD) simulations, to identify novel PAK1 inhibitors. A total of 46 pyrazolo[3,4‐d]pyrimidine derivatives were used as a dataset to generate pharmacophore and 3D‐QSAR models. The pharmacophore model DHRRR_1 exhibited the highest survival score of 5.80 and a site score of 0.92. The 3D‐QSAR analysis yielded robust models with high predictive power, including an atom‐based QSAR model with R2 = 0.7209 and Q2 = 0.6649 and a field‐based QSAR model with R2 = 0.9072 and Q2 = 0.8464. These models guided the screening of 40,000 novel derivatives through R‐group enumeration. The compounds 1a, 1b and 1c was screened as the potetial compounds through R‐group enumeration study. Additionally, compounds from the ZINC database showed strong docking results, such as ZINC93921464, ZINC92210618, ZINC40387740, and ZINC90059146. The novel compounds were compared with the original QSAR dataset and the ZINC‐screened compounds. MD simulations provided insights into the dynamic behavior of PAK1‐ligand complexes, emphasizing the importance of interactions with Leu347 and Arg299. The screened compounds of the study may be used for further development of novel compounds as anticancer agents against PAK1 kinase.
Facile One‐Pot Synthesis of Fe3O4─MoS2@MXene Nanocomposite as an Electrochemical Sensor for the Detection of Levofloxacin
Authors: Sahil  , Jaryal Vishal Bharati , Sharma Ritika , Thakur Kamal Kishor , Ataya Farid S. , Gupta Neeraj , Singh Dilbag 
Published: February 2025

AbstractFabricating effective levofloxacin sensors is essential for monitoring pharmaceutical and environmental residues. This work presents a novel trine nanocomposite prepared by hydrothermal treatment of MoS2, MXene, and Fe(OH)3 for effective sensing of levofloxacin. The successful preparation of this nanocomposite was confirmed by characterizing it with different techniques, including HR–TEM, XPS, XRD, FTIR, Raman and Zeta potential analyses. The as‐prepared composite was used as an electrochemical probe to detect levofloxacin. The Fe3O4─MoS2@MXene modified glassy carbon electrode showed a good response for levofloxacin using differential normal pulse voltammetry within a linear range of 6 µM–17 µM. The limit of detection was found to be 900 nM, and the interaction of analyte with fabricated electrode was observed to be a diffusion‐controlled process. The findings of this investigation demonstrate the potential application of Fe3O4─MoS2@MXene composite as electrochemical sensor, paving the way for further investigations into fabrication of reliable sensing platforms for the detection of antimicrobial pollutants present in the environment.