bluuebunny/crossref_metadata_2025_split huggingface dataset:
Metal–Organic Framework Supported Low‐Nuclearity Cluster Catalysts for Highly Selective Carbon Dioxide Electroreduction to Ethanol
Authors: Shao Bing , Huang Du , Huang Rui‐Kang , He Xing‐Lu , Luo Yan , Xiang Yi‐Lei , Jiang Lin‐bin , Dong Min , Li Shixiong , Zhang Zhong , Huang Jin 
Published: June 2024

AbstractIt is still a great challenge to achieve high selectivity of ethanol in CO2 electroreduction reactions (CO2RR) because of the similar reduction potentials and lower energy barrier of possible other C2+ products. Here, we report a MOF‐based supported low‐nuclearity cluster catalysts (LNCCs), synthesized by electrochemical reduction of three‐dimensional (3D) microporous Cu‐based MOF, that achieves a single‐product Faradaic efficiency (FE) of 82.5 % at −1.0 V (versus the reversible hydrogen electrode) corresponding to the effective current density is 8.66 mA cm−2. By investigating the relationship between the species of reduction products and the types of catalytic sites, it is confirmed that the multi‐site synergism of Cu LNCCs can increase the C−C coupling effect, and thus achieve high FE of CO2–to–ethanol. In addition, density functional theory (DFT) calculation and operando attenuated total reflectance surface‐enhanced infrared absorption spectroscopy further confirmed the reaction path and mechanism of CO2–to–EtOH.
Design, characterization, and different applications of naphthoquinone‐based Schiff base and its M(II/III) complexes with molecular modeling studies
Authors: Saleh Mahmoud G. A. , Alminderej Fahad M. , El‐Sayed Wael A. , Abd El Salam Hayam A. , Zayed Ehab M. , Mohamed Gehad G. , Sayed Fatma N. 
Published: June 2024

Due to the significant pharmacophoric role of 1,4‐naphthoquinone moiety, which is found in numerous biologically active natural products and well‐known chemotherapeutic drugs, including doxorubicin, shikonin, and alkannin, a newly prepared ligand ((E)‐1‐((2‐mercaptophenyl)imino)naphthalen‐2(1H)‐one) can be obtained from the condensation of 2‐aminothiophenol with diketone (1,2‐naphthoquinone) to form Schiff base (HL), which has been characterized using elemental analyses, FT‐IR, 1H‐NMR, and mass spectra. The inner ((La(III), Er(III), and Yb(III)) and outer ((Fe(III), Co(II), and Zn(II)) transitionmetal complexes have been prepared in 1:2 ratio and identified by several spectroscopic instruments. Different characterization tools have been used as elemental analyses, 1H‐NMR, molar conductivity, 13C‐NMR, FT‐IR, thermal decomposition (TG and DTG), UV‐vis, X‐ray diffraction, mass spectrometry, solid reflectance, and magnetic moment. All of them are conjugated to confirm the proposed structures of the metal complexes and are complementary. Also, molecular docking studies for the ligand and its Zn(II) and Yb(III) complexes (using MOE program) have been performed to support the experimental biological activity. Molecular docking studies recommended that (Yb(HL)2)Cl3·6H2O complex is more potent against Aspergillus niger fungus when docked with 1Y43 (aspergilloglutamic peptidase enzyme from A. niger) receptor, while Zn(II) complex recorded the strongest binding energy among the docked compounds against 2W3Z(the crystal structure of a Streptococcus mutans CE4 esterase) and 7AB4 (the crystal structure of the Escherichia coli toxin‐antitoxin system HipBST [HipT S59A]) proteins receptors, respectively. Experimental applications of the free ligand and its metal chelates as antimicrobial and antioxidant activities have been carried out. The former occurred against two fungal species (Aspergillus niger [ATCC:16404] and Candida albicans [ATCC:10231]), two G‐positive bacterial species (S. mutans [ATCC:25175] and Staphylococcus aureus [ATCC:13565]) and two G‐negative bacterial species (Klebsiella pneumonia [ATCC:10031] and E. coli [ATCC:10536]). The DPPH scavenging method has been used to measure the antioxidant activity of the tested compounds.
Engineering the performance of bioparaffins from soybean oil to mimic mineral waxes: A non‐linear chemometric modeling
Authors: Romero Sandra , Alcaraz Mirta , Forzani Liliana , Minari Roque , Collins Sebastián E. 
Published: June 2024

AbstractBioparaffins, derived from soybean oil, hold significant potential as sustainable alternatives to mineral waxes in various industrial applications. However, to fully exploit their benefits, it is necessary to engineer their performance and properties. In this work, a non‐linear partial least squares (PLS) algorithm was used to relate the melting profiles obtained via differential scanning calorimetry (DSC) to the chemical composition determined by gas chromatography (GC) of simple and binary mixtures of (partially) hydrogenated samples. This model was used to determine the composition of a bioparaffin to mimic the thermal and textural properties of commercial mineral paraffin. This innovative approach allows for broader adoption in industries seeking sustainable alternatives to petroleum‐based waxes.
Rapid single flax (Linum usitatissimum) seed phenotyping of oil and other quality traits using single kernel near infrared spectroscopy
Authors: Armstrong Paul R. , Hacisalihoglu Gokhan 
Published: June 2024

AbstractThe growing interest in the rapid measurement of seed ingredients using single‐kernel NIR (SKNIR) spectroscopy as a nondestructive measurement technique allows fast analysis of sample seed variance that can have effects on breeding and end‐use processing. Flax (Linum usitatissimum), an oilseed crop grown in the Northwest United States and worldwide, is highly beneficial for human health, food, and fiber. Its health benefits include its high protein and omega‐3 fatty acids content. Therefore, seed composition profiles are an important aspect of breeding. The goals of this research were the development of single seed NIR calibration models for protein, oil, and weight of intact flax seeds. In this study, SKNIR spectroscopy was used on a diverse set of flax accessions comprising of 306 samples to create prediction models on a custom built SKNIR instrument. Spectra data and reference protein, oil, and weight were used to build partial least squares (PLS) models. Calibration models provided reasonable prediction of these traits and could be used for screening purposes. PLS statistics were oil (R2 = 0.82, SEP = 1.72), weight (R2 = 0.74, SEP = 0.71), and protein (R2 = 0.62, SEP = 0.96) for validation data sets comprising of one‐third of the total samples. In conclusion, prediction models showed that SKNIR spectroscopy could be a very beneficial nondestructive technique to determine oil and weight as well as rapid screening of protein in single flax seeds while not requiring extensive preparation as compared to traditional techniques.
Quantitative trait loci governing seed protein, oil, and linolenic acid concentration in soybean
Authors: Moore Ronald E. R. , Wyman Chris , Cunicelli Mia J. , Olukolu Bode , Sams Carl E. , West Dennis R. , Pantalone Vince 
Published: June 2024

AbstractSoybean is one of the most economically important crops in the United States. Produced for its oil and protein concentration, it is readily utilized in food products for both human and livestock consumption. Since soybean was first cultivated in the United States, increased yield has been the driving factor in breeding efforts. Though yield and oil have been observed to be positively correlated, protein concentration is negatively correlated with both. An increased effort has been underway recently to produce high‐yielding cultivars that have both elevated oil and protein concentration. This has been accomplished utilizing molecular markers associated with quantitative trait loci (QTL) for both traits. To assist in this effort, more information on QTL associated with quality traits is required. In this study, 180 F4:6 recombinant inbred lines (RILs) segregating for protein, oil, and fatty acids were produced from a cross between TN12‐4098 and TN13‐4303. These lines were grown across three locations in Tennessee: Research and Education Center at Milan (RECM), Highland Rim Research and Education Center (HRREC), and East Tennessee Research and Education Center (ETREC) in 2018 and 2019. Sixteen QTL were found for protein, oil, linolenic acid, and meal protein concentration. Of these identified QTL, six were novel. Developing molecular markers associated with these QTL will assist in breeding efforts to produce high‐quality elite soybean cultivars that meet the demands of both farmers and consumers.
Perspectives on challenges to bioenergy use in the EU
Authors: Proskurina Svetlana , Vakkilainen Esa 
Published: June 2024

AbstractDespite bioenergy playing an important role in producing a significant amount of renewable energy in the EU, there are several differing views of its future role, as illustrated in the European Parliament and society more generally. The aim of this paper is to investigate the barriers to advancing bioenergy use and prospects for the future of bioenergy in the EU. Whereas previous studies have focused on specific aspects of EU bioenergy, such as market structure, technological considerations, and individual forms of bioenergy, this study provides results from a survey analyzing several factors that are inhibiting overall bioenergy development throughout the EU. The results show that, in general, the growth of bioenergy use in the EU can be expected to continue, although there are many issues that need to be addressed by society and through policy implementation. The most important of these issues include the relationship between the future role of the fossil fuel using industry and bioenergy, addressing the inadequate and currently confusing level of policy support, and responding to the perception of low public acceptance, reflected by pressure from some nongovernmental organizations to reduce the use of bioenergy. The study shows that biomass is not always the best option in economic terms, and other options such as heat pumps powered by green electricity or natural gas can be more financially attractive. To ensure the continuing development of the bioenergy field in the EU, it is important to increase local policy support for bioenergy, decrease imports of fossil fuels from non‐EU countries, increase investment in the bioenergy sector, and engage in effective and fact‐based education about, and promotion of, bioenergy.
A comprehensive study of Chuanwang Xiaoyan capsule based on characterization of chemical constituents in vitro and in vivo using ultra‐high‐performance liquid chromatography‐quadrupole‐Exactive Orbitrap mass spectrometry and pharmacokinetic study of multiple components in rats using ultra‐high‐performance liquid chromatography‐triple quadrupole‐tandem mass spectrometry
Authors: Wang Yufeng , Wang Hongjin , Gao Aichun , Wei Lan , Yu Jia 
Published: June 2024

AbstractChuanwang Xiaoyan (CWXY) capsule is primarily used to treat a variety of acute and chronic inflammations, including acute and chronic pharyngitis and tonsillitis. However, a systematic study of its chemical constituents is still not available. This study evaluated the chemical constituents in vitro and metabolite profiles in vivo of CWXY using ultra‐high‐performance liquid chromatography (UHPLC) coupled with Q‐Exactive Orbitrap mass spectrometry, and the pharmacokinetic behaviors of the nine main components in rats were detected using ultra‐high‐performance liquid chromatography‐triple quadrupole‐mass spectrometry (UPLC‐QQQ‐MS/MS). A total of 92 chemical constituents in CWXY were preliminarily identified in vitro. After oral administration to rats, 56 prototype components and 128 metabolites of CWXY were detected in the biological samples of rat plasma, urine, bile, and feces. Of these prototype components and metabolites, seven new compounds, namely M15, M16, M25, M30, M31, M71, and M128, were detected for the first time. The quantitation method of nine components in rat plasma was developed using a pharmacokinetic study. To the best of our knowledge, this study was the first to investigate the pharmacokinetic behavior of triumbelletin.
Peri‐implantitis as a rare local manifestation of actinomycosis: A case report
Authors: Hawkins Daniel , Golob Deeb Janina 
Published: June 2024

AbstractBackgroundActinomycosis can be caused by periapical endodontic infection, trauma, or surgical dental procedures. Due to its rare occurrence in a healthy adult patient, persistent actinomycotic osteomyelitis around implants presenting as severe peri‐implantitis may be challenging to diagnose.MethodsA 26‐year‐old male patient with non‐contributory medical history presented to the Oral and Maxillofacial Surgery Clinic in 2018 with pain and edema associated with endodontically treated maxillary premolar teeth with poor prognosis. Oral examination revealed fair oral hygiene, heavily restored dentition, multiple carious teeth, failing restorations, endodontic treatments in both maxillary quadrants, and normal periodontal examination.ResultsTwo years following extractions and restoration with implants, the patient returned with a bony sequestrum and fistula in the buccal gingiva adjacent to the implants. The patient reported shifting of implants and slight change in his occlusion. Clinical, radiographic, and endodontic examinations did not demonstrate a clear origin of the fistula. A periodontist was consulted regarding the possibility of peri‐implantitis and tracing of the fistula suggested intraosseous involvement of the implant surface. Flap surgery, biopsy, culture, implant removal, and surgical debridement were performed. Histologic examination revealed colonies of actinomycotic organisms and confirmed likely diagnosis of actinomycosis. The patient was placed on a long course of penicillin VK.ConclusionsThe occurrence of actinomycosis in a healthy adult patient is rare. This case report describes persistent actinomycosis presenting as osteomyelitis with severe peri‐implantitis in a healthy patient, which may have been associated with a previously existing periapical endodontic infection.
Myroids odoratum bacteremia: A rare clinical isolate presented as a soft tissue infection
Authors: Abu Alya Walaa , Nadeem Mohamed 
Published: June 2024

Key Clinical MessageMyroides odoratus infection, a rare gram‐negative bacillus, predominantly affects immunocompromised patients and presents with diverse clinical manifestations. Antibiotic resistance poses challenges in determining appropriate treatment. This case underscores successful management of Myroides odoratus cellulitis complicated by bacteremia with dual antibiotic therapy, emphasizing the importance of timely recognition and susceptibility testing for effective treatment strategies.
Methanol Production from Residual Coffee Pulp Gasification Using Cu/Zno/Al2O3 Catalyst: Simulation and ANOVA Assessment
Authors: Aristizábal‐Alzate Carlos Esteban , Dongil Ana Belén , Romero‐Sáez Manuel 
Published: June 2024

AbstractMethanol is considered a key and platform compound to produce high value‐added chemicals, and it could contribute to energy transition, decreasing the dependence of fossil fuels. This paper presents a methanol synthesis simulation over a commercial Cu/ZnO/Al2O3, which is used at industrial scale. With the aim of exploring renewable raw materials as alternative to synthesize this alcohol, synthesis gas was obtained as a starting mixture from gasification of residual coffee pulp, which is an agro‐industrial waste widely generated in coffee producing countries. Currently, the raw materials most used to obtain methanol are natural gas and coal, so the use of agro‐industrial waste as a raw material would achieve greener methanol production. Design of experiments and ANOVA were applied to obtain results with statistical significance. Residual coffee pulp gasification conditions and reaction temperature were the controlled variables, while methanol production was selected as a response one. The simulation runs and ANOVA were analyzed and compared with the literature reports, and it was observed that methanol production is possible avoiding the catalyst deactivation. For the best obtained conditions, the profiles along the reactor of chemical species molar fraction, stochiometric number, methanol production and pressure drop were shown.
Metal‐Free Ammonia Borane‐Catalyzed Hydroboration of Lactones and Esters to Alcohols
Authors: Yessengazin Azamat , Seisenkul Bakdaulet , Tussupbayev Samat , Andizhanova Tolganay , Khalimon Andrey Y. 
Published: June 2024

AbstractHerein we describe an efficient methodology for metal‐free hydroborative cleavage of lactones and esters with HBPin (Pin=pinacol) to the corresponding alcohol derivatives using ammonia borane as a pre‐catalyst. The reactions proceed under mild conditions, can be performed in a solvent‐free manner, and do not require an inert atmosphere. Combined experimental and computational mechanistic studies suggest a novel mechanism that involves μ‐aminodiboranes as catalytically active species.
Effect of pH on the Selectivity of γ‐MnO2 Electrocatalysts towards Oxygen Evolution Reaction in the Presence of Chloride Ions in Alkaline Environment
Authors: Finn Matthew , Weathers Brandice , Hudak Bethany M. , Baturina Olga A. 
Published: June 2024

AbstractIn this manuscript, we explore the effect of pH on the selectivity of a hydrothermally synthesized nanostructured γ‐MnO2 electrocatalyst in the alkaline environment. Selectivity of electrodeposited γ‐MnO2 toward oxygen evolution reaction (OER) in 0.5 M NaCl at pH 12 has been demonstrated by Fujimura et al (Mat. Sci. Eng., A267 (1999) 254–259). Herein, we extend the pH region from pH 8.2 to pH 13 and demonstrate by thin‐film rotating disk electrode (RDE) method that the catalyst is selective toward the OER at current densities up to ca 15 mA/cm2 in the entire range of pH, if buffer is utilized to mitigate the effect of local pH. In synthetic seawater, at pH 8.2, the catalyst is not selective toward the OER. The analysis of the OER Tafel slopes at low current densities (<3 mA/cm2) shows that the slopes were not affected by pH in 0.5 M NaCl solutions, which suggests the same OER mechanism. At the same time, reaction rate decreased with decrease in pH. Nafion ionomer in the catalyst layer may adversely affect the catalyst's performance at pH ≤12 by limiting diffusion of OH− ions through the Nafion film. Catalyst layers need to be carefully designed to avoid negative effects of Nafion.
A hybrid CNN–RNN model for rainfall–runoff modeling in the Potteruvagu watershed of India
Authors: Shekar Padala Raja , Mathew Aneesh , Sharma Kul Vaibhav 
Published: June 2024

AbstractAccurate rainfall‐runoff analysis is essential for water resource management, with artificial intelligence (AI) increasingly used in this and other hydrological areas. The need for precise modelling has driven substantial advancements in recent decades. This study employed six AI models. These were the support vector regression model (SVR), the multilinear regression model (MLR), the extreme gradient boosting model (XGBoost), the long‐short‐term memory (LSTM) model, the convolutional neural network (CNN) model, and the convolutional recurrent neural network (CNN‐RNN) hybrid model. It covered 1998–2006, with 1998–2004 for calibration/training and 2005–2006 for validation/testing. Five metrics were used to measure model performance: coefficient of determination (R2), Nash‐Sutcliffe efficiency (NSE), mean absolute error (MAE), root‐mean square error (RMSE), and RMSE‐observations standard deviation ratio (RSR). The hybrid CNN‐RNN model performed best in both training and testing periods (training: R2 is 0.92, NSE is 0.91, MAE is 10.37 m3s−1, RMSE is 13.13 m3s−1, and RSR is 0.30; testing: R2 is 0.95, NSE is 0.94, MAE is 12.18 m3s−1, RMSE is 15.86 m3s−1, and RSR is 0.25). These results suggest the hybrid CNN‐RNN model is highly effective for rainfall‐runoff analysis in the Potteruvagu watershed.
Discovery of Novel Fluorescent Azaindoles with Cytotoxic Action in A2780 Ovarian Carcinoma Cells
Authors: Cunha José C. , Roma‐Rodrigues Catarina , Ferreira Joana R. M. , Baptista Pedro V. , Fernandes Alexandra R. , Guieu S. , Marques M. Manuel B. 
Published: June 2024

AbstractAzaindole scaffold is a privileged structure in medicinal chemistry and some derivatives have demonstrated to be potential anticancer drugs. Herein, a set of novel azaindoles, comprising the four regioisomers, bearing a morpholine (azaindoles 3 a‐d) and N‐methyl‐N‐benzylamine (azaindoles 4 a‐d) groups were prepared. Among these compounds, azaindoles 4 exhibited higher cytotoxicity against the ovarian cancer cell line A2780 and normal dermal fibroblasts compared to azaindoles 3. Furthermore, azaindoles 4 b and 4 c promoted a delay in the cell cycle of the cancer cell line, inspiring an investigation into the intracellular localization of these derivatives.
The effect of different implant‐abutment types and heights on screw loosening in cases with increased crown height space
Authors: Hendi Amirreza , Mirzaee Sobhan , Falahchai Mehran 
Published: June 2024

AbstractObjectivesThe stability of the abutment screw is pivotal for successful implant‐supported restorations, yet screw loosening remains a common complication, leading to compromised function and potential implant failure. This study aims to evaluate the effect of different implant‐abutment types and heights on screw loosening in cases with increased crown height space (CHS).Materials and MethodsIn this in vitro study, a total of 64 abutments in eight distinct groups based on their type and height were evaluated. These groups included stock, cast, and milled abutments with heights of 4 mm (groups S4, C4, and M4), 7 mm (groups S7, C7, and M7), and 10 mm (groups C10 and M10). Removal torque loss (RTL) was assessed both before and after subjecting the abutments to dynamic cyclic loading. Additionally, the differences between initial RTL and RTL following cyclic loading were analyzed for each group (p < .05).ResultsThe C10 group demonstrated the highest RTL, whereas the S4 group exhibited the lowest initial RTL percentage (p < .05). Furthermore, the study established significant variations in RTL percentages and the discrepancies between initial and postcyclic loading RTL across different abutment groups (p < .05). Additionally, both abutment types and heights were found to significantly influence the RTL percentage (p < .05).ConclusionThe type and height of the implant abutment affected screw loosening, and in an increased CHS of 12 mm, using a stock abutment with a postheight of 4 mm can be effective in minimizing screw loosening.