bluuebunny/crossref_metadata_2025_split huggingface dataset:
Microwave-assisted synthesis, antioxidant activity, docking simulation, and DFT analysis of different heterocyclic compounds
Authors: Shalaby Mona A. , Fahim Asmaa M. , Rizk Sameh A. 
Published: March 2023

AbstractIn this investigation, pressure microwave irradiation was used to clarify the activity of 1-(2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one (3) towards several active methylene derivatives utilized the pressurized microwave irradiation as green energy resource . Chalcone 3 was allowed to react with ethyl cyanoacetate, acetylacetone, and thioglycolic acid; respectively, at 70 °C with pressure under microwave reaction condition to afford the corresponding 2-hydroxyphenylcyanopyridone, 2-hydroxyphenyl acetylcyclohexanone, and thieno[2,3-c]chromen-4-one derivatives respectively. Moreover, the reaction of chalcone 3 with hydrogen peroxide with stirring affords the corresponding chromen-4-one derivative. All the synthesized compounds were confirmed through spectral tools such as FT-IR, 1HNMR, 13CNMR, and mass spectrum. Furthermore, the synthesized heterocycles were exhibited excellent antioxidant activity and comparable with vitamin C, where the presence of the OH group increases the scavenger radical inhibition. Furthermore, the biological activity of compound 12 was demonstrated through molecular docking stimulation using two proteins, PDBID: 1DH2 and PDBID: 3RP8, which showed that compound 12 possesses greater binding energy and a shorter bond length comparable with ascorbic acid. Also, the compounds were optimized through DFT/B3LYP/6-31G (d,p) basis set and identification of their physical descriptors, whereas the compound 12 was confirmed through X-Ray single structure with Hirsh field analysis of the compound to know the hydrogen electrostatic bond interaction, and correlated with the optimized structure by comparing their bond length, bond angle, FT-IR, and NMR, which gave excellent correlation.
Unveiling the local structure of the amorphous metal $$\text {Fe}_{(1-x)}\text {Zr}_x$$ combining first-principles-based simulations and modelling of EXAFS spectra
Authors: Muscas Giuseppe , Johansson Robert , George Sebastian , Ahlberg Martina , Arvanitis Dimitri , Ahuja Rajeev , Scheicher Ralph H. , Jönsson Petra E. 
Published: March 2023

AbstractAmorphous alloys exhibit useful properties such as the excellent soft magnetic behaviour of Fe-based metallic glasses. The detailed structure of amorphous $$\text {Fe}_{(1-x)}\text {Zr}_x$$

Fe

(
1
-
x
)

Zr
x

with x = 0.07, 0.10, and 0.20 is in this work explored through a synergetic combination of atomistic simulations and experimental characterisation. Thin-film samples were investigated using X-ray diffraction and extended X-ray absorption fine structure (EXAFS), while the corresponding atomic structures were simulated using an efficient first-principles-based method called stochastic quenching (SQ). The simulated local atomic arrangements are investigated by constructing the radial- and angular-distribution functions, as well as by Voronoi tesselation. The radial distribution functions are then used to construct a model to fit simultaneously the experimental EXAFS data of multiple samples with different compositions, creating a simple yet accurate description of the atomic structures valid for any composition in the range x = 0.07 to 0.20, using a minimal number of free parameters. This approach significantly improves the accuracy of the fitted parameters and allows us to relate the compositional dependence of the amorphous structures with the magnetic properties. The proposed EXAFS fitting process can be generalised to other amorphous systems, contributing to the understanding of structure-property relationships and the development of amorphous alloys with tailored functional properties.
Spatial modelling of agro-ecologically significant grassland species using the INLA-SPDE approach
Authors: Fichera Andrew , King Rachel , Kath Jarrod , Cobon David , Reardon-Smith Kathryn 
Published: March 2023

AbstractThe use of spatially referenced data in agricultural systems modelling has grown in recent decades, however, the use of spatial modelling techniques in agricultural science is limited. In this paper, we test an effective and efficient technique for spatially modelling and analysing agricultural data using Bayesian hierarchical spatial models (BHSM). These models utilise analytical approximations and numerical integration called Integrated Nested Laplace Approximations (INLA). We critically analyse and compare the performance of the INLA and INLA-SPDE (Integrated Nested Laplace Approximation with Stochastic Partial Differential Equation) approaches against the more commonly used generalised linear model (glm), by modelling binary geostatistical species presence/absence data for several agro-ecologically significant Australian grassland species. The INLA-SPDE approach showed excellent predictive performance (ROCAUC 0.9271–0.9623) for all species. Further, the glm approach not accounting for spatial autocorrelation had inconsistent parameter estimates (switching between significantly positive and negative) when the dataset was subsetted and modelled at different scales. In contrast, the INLA-SPDE approach which accounted for spatial autocorrelation had stable parameter estimates. Using approaches which explicitly account for spatial autocorrelation, such as INLA-SPDE, improves model predictive performance and may provide a significant advantage for researchers by reducing the potential for Type I or false-positive errors in inferences about the significance of predictors.
Use of regression models for development of a simple and effective biogas decision-support tool
Authors: Duong Cuong Manh , Lim Teng-Teeh 
Published: March 2023

AbstractAnaerobic digestion (AD) is an alternative way to treat manure while producing biogas as a renewable fuel. To increase the efficiency of AD performance, accurate prediction of biogas yield in different working conditions is necessary. In this study, regression models were developed to estimate biogas production from co-digesting swine manure (SM) and waste kitchen oil (WKO) at mesophilic temperatures. A dataset was collected from the semi-continuous AD studies across nine treatments of SM and WKO, evaluated at 30, 35 and 40 °C. Application of polynomial regression models and variable interactions with the selected data resulted in an adjusted R2 value of 0.9656, much higher than the simple linear regression model (R2 = 0.7167). The significance of the model was observed with the mean absolute percentage error score of 4.16%. Biogas estimation using the final model resulted in a difference between predicted and actual values from 0.2 to 6.7%, except for one treatment which was 9.8% different than observed. A spreadsheet was created to estimate biogas production and other operational factors using substrate loading rates and temperature settings. This user-friendly program could be used as a decision-support tool to provide recommendations for some working conditions and estimation of the biogas yield under different scenarios.
Deep neural network training method based on vectorgraphs for designing of metamaterial broadband polarization converters
Authors: Gao Jiale , Feng Chunjie , Wu Xingyi , Wu Yanghui , Zhu Xiaobo , Sun Daying , Yue Yutao , Gu Wenhua 
Published: March 2023

AbstractIn this work, we proposed a method of extracting feature parameters for deep neural network prediction based on the vectorgraph storage format, which can be applied to the design of electromagnetic metamaterials with sandwich structures. Compared to current methods of manually extracting feature parameters, this method can automatically and precisely extract the feature parameters of arbitrary two-dimensional surface patterns of the sandwich structure. The position and size of surface patterns can be freely defined, and the surface patterns can be easily scaled, rotated, translated, or transformed in other ways. Compared to the pixel graph feature extraction method, this method can adapt to very complex surface pattern design in a more efficient way. And the response band can be easily shifted by scaling the designed surface pattern. To illustrate and verify the method, a 7-layer deep neural network was built to design a metamaterial broadband polarization converter. Prototype samples were fabricated and tested to verify the accuracy of the prediction results. In general, the method is potentially applicable to the design of different kinds of sandwich-structure metamaterials, with different functions and in different frequency bands.
Natural history and predictors for progression in pediatric keratoconus
Authors: Antunes-Foschini Rosalia , Doná Henrique , de Mello Pedro Henrique Sant’Anna , Pereira Renato Bredariol , Marqueis Isadora Mendes , Rocha Eduardo Melani , de Faria-e-Sousa Sidney Julio , Perdona Gleici Castro 
Published: March 2023

AbstractWe studied the demographic and clinical predictors associated with keratoconus progression in a pediatric population. Retrospective cohort study. We evaluated 305 eyes without previous surgeries from 168 patients, 9 to < 18 years old, and with a minimum 36-month follow-up in a hospital corneal ambulatory. We used Kaplan-Meyer survival curves; the dependent variable (main outcome measure) was the interval time (months) until the event, defined as an increase of 1.5 D in the maximum keratometry (Kmax), obtained with Pentacam. We evaluated the predictors: age (< or ≥ 14 years), sex, keratoconus familial history, allergy medical history, and the baseline tomographic parameters: mean keratometry (Km), Kmax (< or ≥ 55 D); and thinnest pachymetry (TP). We used log-rank tests and compared median survival times for right (RE)/left eyes (LE) and better (BE)/worse eyes (WE). A p value < 0.05 was considered significant. The patients’ mean ± SD age was 15.1 ± 2.3 years old; 67% were boys, 30% were < 14 years, 15% had keratoconus familial history, and 70% were allergic. The general Kaplan-Meyer curves showed no differences between RE/LE or BE/WE. RE with allergy and LE with Kmax ≥ 55 D had smaller survival times ((95%CI 9.67–32.1), p 0.031 and (95%CI 10.1–44.1), p 0.042, respectively). For BE and WE, Kmax ≥ 55 D had smaller survival times ((95% CI 6.42- ), p 0.031 and (95%CI 8.75–31.8), p 0.043, respectively). Keratoconus progression was similar between RE/LE and BE/WE. Steepest corneas are predictors of faster progression. Allergy is also a predictor of keratoconus progression in RE.
TEDC2 correlated with prognosis and immune microenvironment in lung adenocarcinoma
Authors: Fang Likui , Yu Wenfeng , Zhu Pengfei , Yu Guocan , Ye Bo 
Published: March 2023

AbstractTubulin epsilon and delta complex 2 (TEDC2) is a protein coding gene whose functions are poorly identified yet. This study aimed to identify the role of TEDC2 in prognosis and immune microenvironment of lung adenocarcinoma (LUAD). Through The Cancer Genome Atlas (TCGA) and Gene Expression Omnibus (GEO) databases, the mRNA expression of TEDC2 was upregulated in LUAD tissues compared to normal tissues. The protein level of TEDC2 was also higher in LUAD in the Human Protein Atlas. The receiver operating characteristic (ROC) curve showed that high TEDC2 level could distinguish LUAD patients from normal subjects. In addition, the impact of TEDC2 expression on prognosis was evaluated by Kaplan–Meier and Cox regression analyses, and the results suggested that high TEDC2 expression was significantly associated with poor prognosis and was the independent prognostic factor in LUAD. GO and KEGG pathway analyses indicated the co-expressed genes of TEDC2 were mainly related to mitotic cell cycle processes. Importantly, high expression of TEDC2 indicated low infiltration of immune cells, especially dendritic cells and B cells. TEDC2 was also positively correlated with immune checkpoints such as PDCD1, LAG3 and CD276. Taken together, this study preliminarily revealed the clinical significance of TEDC2 in LUAD and provided novel insights into the role of TEDC2 in immune microenvironment.
Intracellular invertase hyperproducing strain of Saccharomyces cerevisiae isolated from Abagboro palm wine
Authors: Osiebe Oghenesivwe , Adewale Isaac Olusanjo , Omafuvbe Bridget Okiemute 
Published: March 2023

AbstractThere is an ever-increasing demand for industrial enzyme, necessitating a constant search for its efficient producers. The isolation and characterization of invertase producer yeasts from natural palm wine is reported in this study. Yeasts were isolated from fresh palm wine obtained from Abagboro community Ile-Ife, Nigeria following standard methods. A total of six yeast strains were isolated from the palm wine. The strains were screened for their ability to produce invertase and the most efficient invertase producer was characterized and identified using phenotypic and molecular methods. Isolate C showed the highest invertase activity (34.15 µmole/ml/min), followed by isolate B (18.070 µmole/ml/min) and isolate A (14.385 µmole/ml/min). The identity of isolate C was confirmed by genotypic methods to be Saccharomyces cerevisiae (OL629078.1 accession number on NCBI database). The Saccharomyces cerevisiae strain fermented galactose, arabinose, maltose, glucose, sucrose and raffinose, grew in 50% and 60% glucose and at 25–35 °C. The newly isolated Saccharomyces cerevisiae strain is an efficient producer of invertase and can be exploited for commercial biosynthesis of the enzyme for use in biotechnological applications.
Impact of coronavirus disease 2019 pandemic on breast cancer surgery using the National Database of Japan
Authors: Fujita Misuzu , Hashimoto Hideyuki , Nagashima Kengo , Suzuki Kiminori , Kasai Tokuzo , Yamaguchi Kazuya , Onouchi Yoshihiro , Sato Daisuke , Fujisawa Takehiko , Hata Akira 
Published: March 2023

AbstractVarious countries have reported a decrease in breast cancer surgeries during the coronavirus disease 2019 (COVID-19) pandemic; however, inconsistent results have been reported in Japan. This study revealed changes in the number of surgeries during the pandemic using the National Database of Health Insurance Claims and Specific Health Checkups of Japan (NDB) from January 2015 to January 2021, where insurance claims data from Japan as a whole are comprehensively accumulated. The number of breast-conserving surgeries (BCS) without axillary lymph node dissection (ALND) significantly decreased in July (− 846; 95% confidence interval (CI) − 1190 to − 502) and October 2020 (− 540; 95% CI − 861 to − 218). No decrease was observed for other types of surgery, BCS with ALND, and mastectomy with or without ALND. In the age-specific subgroup analysis, significant and transient reduction in BCS without ALND was observed in all age groups (0–49, 50–69, and ≥ 70 years). The number of BCS without ALND significantly decreased for a relatively short period in the early pandemic stages, suggesting reduced surgery for patients with a relatively low stage of cancer. Some patients with breast cancer might have been left untreated during the pandemic, and an unfavorable prognosis would be a concern.
TNF/iNOS/NO pathway mediates host susceptibility to endothelial-dependent circulatory failure and death induced by betacoronavirus infection
Authors: Vieira-Alves Ildernandes , Alves Antonielle Rodrigues Pereira , Souza Natália Muradas Valério , Melo Tales Leonardo de , Coimbra Campos Leda Maria de Castro , Lacerda Larisse de Souza Barbosa , Queiroz-Junior Celso Martins , Andrade Ana Cláudia dos Santos Pereira , Barcelos Luciola Silva , Teixeira Mauro Martins , Costa Vivian Vasconcelos , Cortes Steyner F. , Lemos Virginia S. 
Published: March 2023

Abstract
Poor disease outcomes and lethality are directly related to endothelial dysfunction in betacoronavirus infections. Here, we investigated the mechanisms underlying the vascular dysfunction caused by the betacoronaviruses MHV-3 and SARS-CoV-2. Wild-type C57BL/6 (WT) and knockout mice for inducible nitric oxide synthase (iNOS−/−) or TNF receptor 1 (TNFR1−/−) were infected with MHV-3, and K18-hACE2 transgenic mice expressing human ACE2 were infected with SARS-CoV-2. Isometric tension was used to evaluate vascular function. Protein expression was determined by immunofluorescence. Tail-cuff plethysmography and Doppler were used to assess blood pressure and flow, respectively. Nitric oxide (NO) was quantified with the DAF probe. ELISA was used to assess cytokine production. Survival curves were estimated using Kaplan–Meier. MHV-3 infection reduced aortic and vena cava contractility, arterial blood pressure, and blood flow, resulting in death. Resistance mesenteric arteries showed increased contractility. The contractility of the aorta was normalized by removing the endothelium, inhibiting iNOS, genetically deleting iNOS, or scavenging NO. In the aorta, iNOS and phospho-NF-kB p65 subunit expression was enhanced, along with basal NO production. TNF production was increased in plasma and vascular tissue. Genetic deletion of TNFR1 prevented vascular changes triggered by MHV-3, and death. Basal NO production and iNOS expression were also increased by SARS-CoV-2. In conclusion, betacoronavirus induces an endothelium-dependent decrease in contractility in macro-arteries and veins, leading to circulatory failure and death via TNF/iNOS/NO. These data highlight the key role of the vascular endothelium and TNF in the pathogenesis and lethality of coronaviruses.
Learning a Sign Language Does Not Hinder Acquisition of a Spoken Language
Authors: Pontecorvo Elana , Higgins Michael , Mora Joshua , Lieberman Amy M. , Pyers Jennie , Caselli Naomi K. 
Published: March 2023

Purpose:
The purpose of this study is to determine whether and how learning American Sign Language (ASL) is associated with spoken English skills in a sample of ASL–English bilingual deaf and hard of hearing (DHH) children.

Method:
This cross-sectional study of vocabulary size included 56 DHH children between 8 and 60 months of age who were learning both ASL and spoken English and had hearing parents. English and ASL vocabulary were independently assessed via parent report checklists.

Results:
ASL vocabulary size positively correlated with spoken English vocabulary size. Spoken English vocabulary sizes in the ASL–English bilingual DHH children in the present sample were comparable to those in previous reports of monolingual DHH children who were learning only English. ASL–English bilingual DHH children had total vocabularies (combining ASL and English) that were equivalent to same-age hearing monolingual children. Children with large ASL vocabularies were more likely to have spoken English vocabularies in the average range based on norms for hearing monolingual children.

Conclusions:
Contrary to predictions often cited in the literature, acquisition of sign language does not harm spoken vocabulary acquisition. This retrospective, correlational study cannot determine whether there is a causal relationship between sign language and spoken language vocabulary acquisition, but if a causal relationship exists, the evidence here suggests that the effect would be positive. Bilingual DHH children have age-expected vocabularies when considering the entirety of their language skills. We found no evidence to support recommendations that families with DHH children avoid learning sign language. Rather, our findings show that children with early ASL exposure can develop age-appropriate vocabulary skills in both ASL and spoken English.
Preliminary rain rate statistics with one‐minute integration time for radio propagation uses in Venezuela
Authors: Pérez‐García Nelson , Pinto Angel D. , Torres Juan M. , Rivera Yair E. , da Silva Mello Luiz A.R. , Garcia Rodrigo , Ramírez Eduardo J. , Guevara‐Salgado Pedro 
Published: March 2023

AbstractIn the present study, rainfall rate statistics for radio propagation applications collected during 1‐year measurement with a 1‐min integration time in three locations of Venezuela are presented and analyzed for the first time in the country. Specifically, the statistics of the worst‐month (WM) are assessed and compared with the Recommendation ITU‐R P.841‐7 prediction model. The results indicate that the model does not accurately predict the statistics of the WM in the country. Also, the performance of Recommendation ITU‐R P.837‐7 (Annex 1 and Annex 2) in estimating the rain rate for a 1‐min integration time at the three locations is examined, with the ITU‐R P.837‐7 Annex 1 exhibiting the best performance and providing results that encourage its use in the prediction of complementary cumulative distributions of rain rate in the country.
Bargaining game based on psychological cost of electric vehicles and risk assessment of aggregators
Authors: Li Yonggang , Lin Hui , Zhou Yichen , Zheng Haoyang , Zhen Xinghao , Bian Zhaoyuan , Yue Ziyi , Yang Yang , Peng Yonglong , Li Yabin 
Published: March 2023

AbstractAs electric vehicles (EVs) begin to participate in the peak‐shaving auxiliary service market, the question of how price aggregators can maximize the peak‐shaving capacity provided by EVs and maximize their own profit has become a major problem. This paper proposes a bargaining game pricing method based on the psychological cost of EVs and the risk assessment of aggregators. First, the comprehensive psychological cost of EV users is obtained based on the impact of users’ participation in peak shaving on the battery life of EVs and on users’ original travel plans and time, and the impact of aggregator pricing on users’ psychology. Then, based on users’ psychological cost and the law of gravitation, the evaluation scheme for the peak‐shaving capacity of EVs is obtained. On the basis of conditional value at risk (CVaR), the mixed CVaR is obtained by considering the risk‐chasing behaviour of users. Based on the mixed CVaR, the risk assessment of aggregators’ participation in the peak‐shaving auxiliary service market is carried out. According to the above information, the aggregator and EV groups are engaged in a bargaining game based on the peak‐shaving pricing problem, which is divided into complete information game and incomplete information game. Finally, the feasibility of the proposed method is verified by an example analysis which is run by the MATLAB R2019b. The method proposed in this paper provides aggregators with a complete peak‐shaving electricity pricing scheme, effectively improving the dispatching capacity of EVs. It is helpful to rationalize the pricing of aggregators and maximize their profits. EVs can also obtain satisfactory profits, attracting more EVs to participate in peak shaving, and reduce the pressure on power grid peak shaving.