bluuebunny/crossref_metadata_2025_split huggingface dataset:
Concordance between vessel‐specific and vascular territory coronary functional assessment: A comparison of quantitative flow ratio and myocardial perfusion scintigraphy
Authors: Santos Luciano de Moura , Campos Carlos M. , Garcia‐Garcia Hector Manuel , Godinho Roger Renault , Lopes Maria Antonieta Albanez Medeiros , Seleme Vinícius Bocchino , Côrtes Rafael Silva , Mendes Guilherme de Albuquerque Cavalcanti , Rosa Vitor Emer Egypto , Lopes Neuza Helena Moreira , de Brito Junior Fábio Sândoli , Abizaid Alexandre Antônio Cunha 
Published: April 2024

AbstractBackgroundQuantitative flow ratio (QFR) and myocardial perfusion scintigraphy (MPS) are utilized for assessing coronary artery disease (CAD) significance. We aimed to analyze their concordance and prognostic impact.AimsWe aimed to analyze the concordance between QFR and MPS and their risk stratification.MethodsPatients with invasive coronary angiography and MPS were categorized as concordant if QFR ≤ 0.80 and summed difference score (SDS) ≥ 4 or if QFR > 0.80 and SDS < 4; otherwise, they were discordant. Concordance was classified by coronary territory involvement: total (three territories), partial (two territories), poor (one territory), and total discordance (zero territories). Leaman score assessed coronary atherosclerotic burden.Results2010 coronary territories (670 patients) underwent joint QFR and MPS analysis. MPS area under the curve for QFR ≤ 0.80 was 0.637. Concordance rates were total (52.5%), partial (29.1%), poor (15.8%), and total discordance (2.6%). Most concordance occurred in patients without significant CAD or with single‐vessel disease (89.5%), particularly without MPS perfusion defects (91.5%). Leaman score (odds ratio [OR]: 0.839, 95% confidence interval [CI]: 0.805–0.875, p < 0.001) and MPS perfusion defect (summed stress score [SSS] ≥ 4) (OR: 0.355, 95% CI: 0.211–0.596, p < 0.001) were independent predictors for discordance. After 1400 days, no significant difference in death/myocardial infarction was observed based on MPS assessment, but Leaman score, functional Leaman score, and average QFR identified higher risk patients.ConclusionsMPS showed good overall accuracy in assessing QFR significance but substantial discordance existed. Predictors for discordance included higher atherosclerotic burden and MPS perfusion defects (SSS ≥ 4). Leaman score, QFR‐based functional Leaman score, and average QFR provided better risk stratification for all‐cause death and myocardial infarction than MPS.
Saccular abdominal aortic aneurysm in adolescence with tuberous sclerosis
Authors: Umibe Takumi , Nishiori Hironobu , Koizumi Shintaro , Ikeuchi Hiroki , Matsumiya Goro 
Published: April 2024

Key clinical messageAbdominal aortic aneurysm complicated by tuberous sclerosis is rare, particularly in patients over the age of 10. It is important to screen for abdominal aortic aneurysm in adolescents diagnosed with tuberous sclerosis regularly.AbstractA 15‐year‐old girl who was diagnosed with tuberculous sclerosis complicated with a saccular aortic abdominal aneurysm (AAA), measuring 19 × 18 mm in diameter. The patient underwent open repair of AAA using a 11 mm straight prosthetic graft. It is important to screen for AAA in adolescents diagnosed with tuberous sclerosis regularly.
Theoretical Study and Virtual Screening of Nitrogen‐Containing Corrosion Inhibitors Based on Quantitative Structure–Activity Relationship
Authors: Wang Nanwei , Chen Hongyuan , Liu Zhihao , Wang Yingjie , Jian Jinli , Wen Bingqian , Chen Yanhong , Liu Yi , Wang Xingyu , Qiu Kui 
Published: April 2024

AbstractNitrogen‐containing corrosion inhibitors have a wide range of promising applications, and current conventional corrosion design and evaluation methods are largely based on empirical speculation and extensive exploratory experiments. Unfortunately, these efforts are often associated with high costs, long lead times, and a lot of “blind work.” In this work, we have computationally screened the quantum chemical parameters of five nitrogen‐containing corrosion inhibitor molecules and their corrosion inhibition properties by a molecular simulation method based on density functional theory calculations. The ultimate relationship between the corrosion inhibition efficiency (IE) of an adsorbent and its quantum chemical parameters was analyzed using linear regression by comparing the various quantum mechanical parameters of each inhibitor molecule, as well as the fraction of electrons (ΔN) that are transferred to the metal surface from the chemisorbed inhibitor molecule. Five different nitrogen‐containing corrosion inhibitor molecules were screened based on structural similarity. Meanwhile, their corrosion inhibition performance was evaluated using the most relevant structure–activity equations. The results showed that the synergistic effect between the corrosion inhibition performance and the orbital energies of highest occupied molecular orbital and lowest unoccupied molecular orbital was optimal under the HF/6‐31G(d) method, and the corresponding structure–activity relationship was established. Based on these results, a specific inhibitor molecule was found to have excellent corrosion inhibition performance with a predicted corrosion IE of up to 94.12 %.
Measurement and Modeling of the Solubility of Mebeverine Hydrochloride in Supercritical Carbon Dioxide
Authors: Sajadian Seyed Ali , Esfandiari Nadia , Saadati Ardestani Nedasadat , Amani Mitra , Estévez L. Antonio 
Published: April 2024

AbstractMebeverine hydrochloride is an important drug to treat irritable bowel syndrome. The solubility of this drug in supercritical carbon dioxide was measured at temperatures from 35 to 65 °C and pressures from 12 to 30 MPa. Results were between 2.16 and 30.2 ppm by mole. The data were correlated with density‐based models (K‐J, MST, Chrastil, Garlapati and Madras, Bartle et al., and Sparks et al.) and equations of state (Peng‐Robinson, Soave, and Estévez et al. models). The mean relative deviation and corrected correlation coefficient were used to assess the goodness of the models. Based on all ten models, Sparks et al. performed best according to average absolute relative deviation (5.64 %), and Bartle et al. was the best according to Radj (0.997). However, this contribution's main merit is the reported experimental data.
Identification of potential vascular endothelial growth factor receptor inhibitors via tree‐based learning modeling and molecular docking simulation
Authors: Arabi Nooshin , Torabi Mohammad Reza , Fassihi Afshin , Ghasemi Fahimeh 
Published: April 2024

AbstractAngiogenesis, a crucial process in tumor growth, is widely recognized as a key factor in cancer progression. The vascular endothelial growth factor (VEGF) signaling pathway is important for its pivotal role in promoting angiogenesis. The primary objective of this study was to identify a powerful classifier for distinguishing compounds as active or inactive inhibitors of VEGF receptors. To build the machine learning model, compounds were sourced from the BindingDB database. A variety of common feature selection techniques, including both filter‐based and wrapper‐based methods, were applied to reduce dimensionality, subsequently, overfitting problem. Robust and accurate tree‐based classifiers were employed in the classification procedure. Application of the extra‐tree classifier using the MultiSURF* feature selection method provided a model with superior accuracy (83.7%) compared with other feature selection techniques. High‐throughput molecular docking followed by an accurate docking and comprehensive analysis of the results was performed to provide the best possible inhibitors of these receptors. Comprehensive analysis of the docking results revealed successful prediction of molecules with VEGFR1 and VEGFR2 inhibitory activity. These results emphasized that the performance of the extra‐tree model, coupled with MultiSURF* feature selection, surpassed other methods in identifying chemical compounds targeting specific VEGF receptors.
Sports field users in Minnesota support herbicide use for weed‐free recreation
Authors: Barnes Michael R. , Watkins Eric 
Published: April 2024

Plain Language SummaryWeeds on sports fields pose a continuous challenge, requiring effective management to address impacts on aesthetics, playability, performance, and safety. Weed control involves various approaches, including herbicide application. However, concerns about human and environmental health have led to increased regulation. Unlike prior research on herbicide perceptions in home lawns and parks, this study focuses on sports fields. Participants preferred weed‐free fields and more effective control methods, despite acknowledging potential harms. Findings highlight the importance of aligning maintenance practices with user preferences for weed‐free surfaces and effective control methods in managing turfgrass sports fields.
Structure and Chiroptical Properties of Anthra[1,2‐a]anthracene‐1‐yl Dimers as New Biaryls
Authors: Watanabe Kota , Tsurumaki Eiji , Hasegawa Masashi , Toyota Shinji 
Published: March 2024

AbstractDimers of anthra[1,2‐a]anthracene‐1‐yl units and its mesityl derivative were synthesized by Ni(0)‐mediated coupling of the corresponding chloro derivatives as new biaryls. The X‐ray analysis and DFT calculations revealed that two polycyclic aromatic units with nonplanar deformations took a twisted conformation about the single bond as a chiral axis. Enantiomers of the nonsubstituted compound were resolved by chiral HPLC, and the enantiopure samples showed intense Cotton effects at 321 nm in the circular dichroism (CD) spectra and emission bands at 449 nm in the circularly polarized luminescence (CPL) spectra with dissymmetry factor of |glum| 3.6×10−3. The absolute stereochemistry of this biaryl was determined by the theoretical calculation of CD spectrum by the time‐dependent DFT method. The barrier to enantiomerization was determined to be 108 kJ mol−1 at 298 K. The dynamic process proceeded via a stepwise mechanism involving the helical inversion of each aromatic unit and the rotation about the biaryl axis as analyzed by the DFT calculations.
Evaluation of 2,5‐Furandicarboxylic Acid as Building Block for Unsaturated Polyester Resins
Authors: Savalia Brijesh , Rabenstein Michael , Lieske Antje , Zehm Daniel 
Published: April 2024

AbstractThis article presents partially bio‐based unsaturated polyester resins (UPR) based on 2,5‐furandicarboxylic acid (FDCA). Three different FDCA‐based resins are prepared, which are potentially suited as i) general purpose resin (composed of 1,2‐propylene glycol), ii) resin for pultrusion (composed of diethylene glycol and 1,2‐propylene glycol), and iii) resin for pipe liners (composed of neopentyl glycol and 1,2‐propylene glycol). The mechanical and thermal properties of the bio‐based UPR are systematically investigated and compared with analogous fossil‐based UPR composed of phthalic and isophthalic acid, signaling comparable or even better properties for the bio‐based resins depending on the application targeted.
Effect of Electrolyte Composition and Mass Transport on Electrochemical Hydrogenations of a Terminal Alkynol
Authors: Wickert Leon , Pellumbi Kevinjeorjios , Kleinhaus Julian T. , Wolf Jonas , junge Puring Kai , Siegmund Daniel , Apfel Ulf‐Peter 
Published: April 2024

AbstractElectrochemical hydrogenations (EChH) constitute a sustainable alternative to conventional thermocatalytic hydrogenation. Here, we explored the EChH of the vitamin E and A synthon 2‐methyl‐3‐butyn‐2‐ol in a scalable zero‐gap electrolyzer and revealed crucial effects of electrolyte composition and convection parameters to consider for optimization. We show that high Faraday efficiencies can be achieved with low to moderate concentrations of neutral or alkaline electrolytes. While the flow rate has a strong impact on performance, electrode compression and cell orientation can be used for fine tuning. We achieved a Faraday efficiency of up to 69 % for the targeted semi‐hydrogenated product at current densities of 80 mA cm−2 at 2.2 V cell voltage and a concentration of 1 M 2‐methyl‐3‐butyn‐2‐ol.
Process Design for the Directly Coupled Production of Methanol and Formaldehyde Based on CO2
Authors: Münzer Pia , Arnold Ulrich , Sauer Jörg 
Published: April 2024

AbstractSustainable hydrogen generation is preferred over production from fossil sources in the context of a carbon‐neutral economy. As a result, production costs for CO2‐based products are estimated to be much higher than those of their fossil equivalents. Hence, it is essential to optimize process chains regarding their hydrogen efficiency. In this study, a concept for the directly coupled production of CO2‐based methanol and formaldehyde in a modified silver catalyst process is evaluated regarding the utilization of H2. Detailed simulations in Aspen Plus allow the comparison to the separately operated synthesis of green methanol and formaldehyde. By directly connecting both production steps, utilization ratios of introduced H2 and CO2 could be improved, reaching values of 98 % and 99 %, respectively.
Continuous Synthesis of Diazo Acetonitrile: From Experiments to Physical and Grey‐Box Modeling
Authors: Baldan Marco , Blauth Sebastian , Bošković Dušan , Leithäuser Christian , Mendl Alexander , Radulescu Ligia , Schwarzer Maud , Wegner Heinrich , Bortz Michael 
Published: April 2024

AbstractDiazo compounds are gathering interest for their potential in promoting greener synthesis routes. We investigate, at a lab‐scale, the continuous synthesis of diazo acetonitrile (DAN) using a micro‐structured flow reactor and a flow reaction calorimeter. Data concerning DAN formation in the former, and relative to reaction heat and gas flow rate in the latter, are collected. We present a physical and a grey‐box model, both of which are calibrated to our data. Compared to the physical model, the grey‐box approach allows to better incorporate the complex chemical reaction pathways of DAN.
Electronic and Nonlinear Optical Properties of B(III)‐Submonoazaporphyrin‐π‐Diimide Compounds: A Density Functional Theory Study
Authors: Liu Ting‐Ting , Hou Na 
Published: April 2024

AbstractThree hypothetical complexes were designed using diimides (PMDI, NTCDI, and PTCDI) as the acceptor unit and B(III)‐submonoazaporphyrin (1) as the donor unit. These complexes have smaller HOMO‐LUMO energy gaps (3.39–3.96 eV) than pristine 1 (6.61 eV). Further, the energy gap can be tuned by changing the number of benzene rings of these diimides. Remarkably, these proposed complexes possess considerable first hyperpolarizabilities (β0) (4865–6921 a.u.), and the regularity of the β0 values remained the same in the gas phase and toluene solvent conditions. There is an inverse relationship between the energy gap and the polarizability/first hyperpolarizability. In addition, absorption spectra, frontier molecular orbitals, and hole electron distributions were obtained using time‐dependent density functional theory calculations to emphasize the relationship between structure and properties. Ultraviolet‐Visible absorption spectra reveals that all complexes show satisfying IR working regions. Further analysis of the first hyperpolarizability density reveals the nature of the excellent NLO properties of the studied systems. This study can provide valuable insights for the development of potential high‐performance NLO molecules.
Genomic prediction of sweet sorghum agronomic performance under drought and irrigated environments in Haiti
Authors: Charles Jean Rigaud , Dorval Marie Darline , Durone Jean Bernard , Ferrão Luis Felipe Ventorim , Amadeu Rodrigo Rampazo , Munoz Patricio Ricardo , Morris Geoffrey , Meru Geoffrey , Pressoir Gael 
Published: April 2024

AbstractOver the past decade, genomic selection (GS) has gained significant traction as a valuable tool for predicting the phenotypic performance in plant breeding populations and for expediting the development of new cultivars. Diverse statistical models and approaches have been developed to facilitate the integration of GS into plant breeding practices, with a growing emphasis on strategies that enhance accurate and resource‐efficient prediction. Since its inception in 2010, the sweet sorghum [Sorghum bicolor (L.) Moench] breeding program at Centre Haïtien d'Innovation en Biotechnologies et pour une Agriculture Soutenable has taken the lead in endeavors to cultivate and introduce varieties that exhibit resilience against both abiotic and biotic stresses. Among these challenges, drought stress holds particular prominence, given the reliance of growers on unpredictable rainfall patterns for successful sorghum production. The central objective of this study was to assess the predictive ability of genomic prediction models across varying environmental conditions in Haiti, employing two statistical methods. Our assessment encompassed 12 distinct sorghum traits, with genomic predictions conducted both within and across irrigated and water‐stress treatments, executed at different planting dates. Overall, the two methods showed similar results. Prediction accuracy was notably higher for within‐environment scenarios (ranging from 0.30 to 0.71) as opposed to across‐environment scenarios (ranging from 0.08 to 0.68). Furthermore, there was considerable variation in the prediction accuracy for all traits, with “total soluble solids” displaying the highest mean value (0.71), while “total stem number” exhibited the lowest (0.38). The attained genomic prediction accuracies in this study offer encouraging insights for the integration of GS strategies in small‐scale breeding programs, particularly those aimed at enhancing drought tolerance.
Characterization of Paspalum genotypes for turfgrass cultivars development
Authors: Matta Frederico de Pina , Fávero Alessandra Pereira , Vigna Bianca Baccili Zanotto , Cavallari Marcelo Mattos , Alves Fábio , Oliveira Fernanda Ancelmo de , Souza Anete Pereira de , Pozzobon Marisa Toniolo , Azevedo Ana Luisa Sousa , Gusmão Marcos Rafael 
Published: April 2024

AbstractThe characterization of genetic resources is essential to carry out a breeding program. This study aimed to characterize Paspalum genotypes with potential use as soil surface covering to support breeding programs on the development of turf cultivars. Forty‐three Paspalum genotypes, comprising 11 species, were evaluated. The embryo‐sacs structure was determined by cleared ovaries analysis and eight accessions were classified as sexual, 15 as apomictic, and 20 presenting facultative apomixis. Most of the genotypes have 40 chromosomes, with the exception of one accession of Paspalum vaginatum, two of Paspalum indecorum, one of Paspalum modestum, and two of Paspalum notatum that have 20 and one accession of Paspalum jesuiticum and one of Paspalum mandiocanum that have 60 chromosomes. DNA content was determined by flow cytometry, ranging from 1.35 to 4.00 pg of DNA, with most of the accessions corresponding to tetraploidy, but also diploidy and hexaploidy were found, corroborating chromosome counts. High genetic variability was found among the 43 accessions based on 11 microsatellite markers and their use to estimate Jaccard similarity coefficients and Bayesian analysis, forming six different genetic groups. Considering only the P. notatum accessions, great variability was observed with four distinct groups formed. The results presented in this work reveal the possibility to obtain assertive crosses between compatible parents, aiming to explore the genetic variability between and within species of this genus.
Persistence and relocation of dislodgable herbicide residue from simulated rainfall following glyphosate treatment to dormant zoysiagrass turf
Authors: Godara Navdeep , Craft Jordan M. , Gonçalves Clebson G. , Askew Shawn D. 
Published: April 2024

AbstractThe severity of herbicide injury to dormant zoysiagrass (Zoysia spp.) increases with increasing green leaves at treatment time, but injury also occurs following treatment to fully dormant zoysiagrass, especially when treatment precedes rapid shoot emergence. Research was conducted to determine the persistence of radio‐labeled glyphosate or glufosinate on dormant zoysiagrass leaves, to assess how simulated raindrop quantity affects relocation of glyphosate plus colorant to subcanopy areas, and to evaluate the response of post‐dormant zoysiagrass to glyphosate dislodged and relocated from dormant leaves via simulated rainfall, dew, or disturbance during post‐dormancy growth. When dormant zoysiagrass leaves were treated with 14C‐glufosinate or 14C‐glyphosate, 69% and 57%, respectively, of the herbicides were water extractable for 21 days. Increasing the number of simulated raindrops 0.5 cm−2 from 1 to 20 removed >95% of the applied colorant from treated dormant zoysiagrass leaves, with concomitant relocation of residue to underlying filter paper. Maximum exposure of a single subtending green shoot occurred at five simulated raindrops 0.5 cm−2, which would approximate a rainfall of 3.35 mm. Subsequently, glyphosate applied to dormant zoysiagrass plugs followed by 3 mm simulated rainfall or dew and wiping 7–9 days later, when turf had reached 15% green cover, reduced zoysiagrass clipping biomass by 35% and 72%, respectively. Glyphosate applied to dormant zoysiagrass can dislodge and injure newly developing green shoots during transition. This injury can be mitigated by irrigating 1 day after glyphosate treatment to dormant turf or ensuring that the first irrigation or rainfall following treatment is at least 12 mm.
Reduced sensor Lyapunov‐based control for active power decoupling circuit
Authors: Liu Yonglu , Yuan Yinhao , Xu Guo , Li Liting , Xiong Wenjing 
Published: March 2024

SummaryThe double‐line frequency ripple power exists inherently in single‐phase power converters. To address this problem, active power decoupling (APD) technique is widely used. It diverts the ripple power into a small energy storage element by introducing passive and active power devices. This inevitably involves more voltage and current sensors for corresponding control, which raises the cost while decreasing reliability and power density. In this paper, a Lyapunov‐based methodology is proposed to achieve APD control without adding any sensor. According to the designed controller laws, the practical decoupling capacitor voltage will converge to its reference. The decoupling voltage reference is given by taking into account buffering the double‐line frequency ripple power. Afterward, the robustness against parameter perturbations of the proposed method is discussed. Finally, the experimental results verify the feasibility of the proposed control strategy.