bluuebunny/crossref_metadata_2025_split huggingface dataset:
Quantitative structure-property relationship modeling for prediction of chromatography retention indices of volatile organic compounds in peppers based on Monte Carlo approach
Authors: Ahmadi shahin , lotfi Shahram , Hamzehali Hamideh , Kumar Parvin 
Published: May 2023

Abstract
Worldwide, various types of pepper are used in food as an additive due to their unique pungency, aroma, taste, and color. This spice is valued by its pungency contributed by the alkaloid piperine and aroma attributed to volatile essential oils. The essential oils are composed of volatile organic compounds (VOCs) with different concentrations and ratios. The aim of the present work is to develop a reliable QSPR model for retention indices (RI) of 273 identified VOCs of different types of peppers. The inbuilt Monte Carlo algorithm of CORAL software is used to generate QSPR models by using the hybrid optimal descriptor extracted from the combination of SMILES and HFG (hydrogen-filled graph). The whole dataset of 273 VOCs is used to make ten splits, each of which is further divided into four sets: active training, passive training, calibration, and validation. The balance of correlation method with four target functions i.e. TF0 (WIIC = WCII = 0), TF1 (WIIC = 0.5 & WCII = 0), TF2 (WIIC = 0 & WCII = 0.3) and TF3 (WIIC = 0.5 &WCII = 0.3) is used. The result of the statistical parameter of each target function is compared with each other. The simultaneous application of the index of ideality of correlation (IIC) and correlation intensity index (CII) improves the predictive potential of the model. The best model is judged on the basis of the numerical value of R2 of the validation set. The statistical result of the best model for the validation set of split 6 computed by TF3 (WIIC = 0.5 &WCII = 0.3) is R2 = 0.9308, CCC = 0.9588, IIC = 0.7704, CII = 0.9549, Q2 = 0.9281 and RMSE = 0.544. The promoters of increase/decrease for RI are also extracted using the best model (split 6).
Age and BRAFV600E Mutation Stratified Patients with Cytologically Benign Thyroid Nodules
Authors: Huang Guocong , Liu Wei , Han Li , Zhang Yue , Liu Siyao , Zhang Jiali , Niu Beifang 
Published: May 2023

Abstract
Background BRAF V600E mutation has high specificity in diagnosing papillary thyroid cancer (PTC) in benign cytological thyroid nodules. However, to avoid overdiagnosis and overtreatment, the BRAFV600E mutation detection was un-practical and not required immediately in benign cytology. A definitive diagnosis to distinguish positive BRAFV600E mutation in benign cytological results is desperately needed. Our objective was to identify the clinical characteristics associated with positive BRAFV600E mutation in cytologically benign thyroid nodules, which would allow to screen patients who may benefit from BRAFV600E mutation testing and further surgical intervention.Methods We analysis the clinical characteristics correlated with BRAFV600E mutation in our detection cohort, including 204 patients with 217 thyroid nodules, and separate analyses were performed in benign cytology and in patients with thyroid imaging reporting and data system (TI-RADS) classification 4a. Differential expression genes between positive and negative BRAFV600E mutation groups and older and younger age groups were assessed in Asian patients with thyroid cancer from the Cancer Genome Atlas (TCGA) dataset, and the association of age and BRAFV600E mutation with immune response were also evaluated.Results BRAF V600E mutations is a risk factor in screening malignancy in benign cytological classification, furthermore, the positive BRAFV600E mutation frequency was higher in patients older than 50 years (p = 0.0012) of cytologically benign thyroid nodules. Similarly, the positive BRAFV600E mutation was associated with patients age in TI-RADS classification 4a (p < 0.001), which ultrasound features could not provided predictive information for BRAFV600E mutation detection. BRAFV600E mutations as a risk factor for malignancy, had upregulated in advanced pathological T stage (p < 0.001) and N stage (p < 0.001) in TCGA-THCA cohort. And in thyroid nodules, BRAFV600E mutation was significantly associated with Ultrasound classification (p < 0.001) and fine needle aspiration (FNA) category (p < 0.001).Conclusions BRAF V600E mutation is an accurate adjunctive diagnostic marker on FNA to screen malignancy. In benign cytology, patients older than 50 years are more likely to have positive BRAFV600E mutation, which may associate with immune response and have higher risk of malignancy. Thus, the BRAFV600E mutation detection and further surgery should be strengthened in older patients with benign cytologically thyroid nodules.
Effect of Pre-treatments and Extrusion Variables on Quality of Pearl millet (Pennisetum glaucum) Noodles
Authors: Prakash Om , Sagar V R , Rudra S G 
Published: May 2023

Abstract
Noodles are commercially prepared from wheat flour as its gluten helps in producing its best quality. However, the product lacks in fibre, lysine, essential micronutrients and antioxidant activity. A large section (5%) of the total population suffering from celiac disease, wheat allergy and gluten intolerance are also avoiding it. Millets, especially pearl millet is one of the potential solutions to such problems with abundance of its production in the country. Investigating the effect of incorporating other ingredients is the way forward for development of gluten free product. Primarily, pearl millet was attempted to prepare noodles through optimizing various pre-treatments and extruder variables. It was resulted into high solid loss, low hydration capacity and disintegration after cooking due to absence of gluten in the millet. Cooking quality, especially solid loss is considered as the most important characteristic for development of gluten free noodles, which could be improved with guar gum (2%) and boiling water addition before processing. To obtain the best quality of noodles, the extrusion processing variables were found to be optimum at 74°C barrel temperature, 34.7% moisture content and 178rpm screw speed.
Computational Study of Diol Camptothecin Drug Delivery Process Using MPEG-1 based Nanosome Structure: Molecular Dynamics Approach
Authors: Bahreini Maziar , Ghaffari Arezoo 
Published: May 2023

Abstract
Nanosomes are nano-scale vesicles of spherical shape that can be created from different self-assembled nanosize components. In current research, we introduced Macrophage-Expressed Gene (MPEG-1) protein based nanosome performance in diol camptothecin (CPT(OH)2) drug delivery process in aqueous environment for the first time. The molecular dynamics (MD) method used for this purpose. Technically, our simulations done in two phases. In the first phase, defined samples equilibrated at initial condition (T0 = 300 K and P0 = 1 bar). Then, drug delivery performance of equilibrated samples reported by various parameter calculations such as drug release ratio, root mean square displacement, charge density, and Zeta function. Computational outputs predicted atomic stability of samples in defined condition. This performance conducted from kinetic and potential energy convergence in equilibrium phase. Also, drug delivery process detected after 0.12 ns in aqueous environment. Numerically, drug delivery ratio reached to 64% at standard condition. From this output, we concluded MPEG-1 based nanosome can be used in actual cases for drug delivery process in clinical applications.
How does abusive supervision affect employee innovation performance: Based on the perspective of cognitive-affective integration
Authors: Fang Yangchun , Liu Yonghua , Chen Nuo 
Published: May 2023

Abstract
Background Improving employee innovation performance is an important way to enhance organizational competitiveness. Existing research has mainly focused on how positive leadership behaviors affect employee innovation performance, with relatively little discussion on the relationship between abusive supervision and employee innovation performance. This study is based on the cognitive-affective personality system theory and examines the mediating role of employee core self-evaluation and affective commitment, as well as the moderating role of deep acting on the relationship between abusive supervision and employee innovation performance.
Methods We collected data from 363 employees in 61 teams from Central China. We conducted descriptive statistics, correlation, and Harman's single-factor analyses followed by the confirmatory factor analysis and constructed a multilevel structural equation model to test the research hypotheses. We performed the Monte Carlo simulations to further verify the hypotheses.
Results Abusive supervision has a negative relationship with employee innovation performance. Core self-evaluation and affective commitment both mediate the relationship between abusive supervision and employee innovation performance. Deep acting plays a moderating role in the relationship between abusive supervision and core self-evaluation.
Conclusion The findings contribute to the research on the relationship between abusive supervision and employee innovation performance and have practical managerial implications for organizations seeking to boost innovation performance.
Association between systemic inflammation markers and high blood pressure among children and adolescents: NHANES, 1999-2018
Authors: Zhang Li-Na , Lu An-Xin , Lin Yin , Li Jing , Xu Xi , Yan Chong-Huai , Zhang Lin 
Published: May 2023

Abstract
Background
Few studies have estimated the associations of systemic inflammation markers and High blood pressure (HBP) in the pediatric population.
Methods
Basing on data from the National Health and Nutrition Examination Survey (NHANES) from 1999 to 2018, we assessed the associations between four inflammation-related factors based on blood cell counts: systemic immune inflammation index (SII), neutrophil-to-lymphocyte ratio (NLR), platelet-to lymphocyte-ratio (PLR), lymphocyte-to-monocyte ratio (LMR), and risk for pediatric HBP by estimating odds ratios (ORs) using multivariable logistic regression models.
Results
A total of 17,936 children aged 8 to 19 years were included in the analysis, representing about 36.7 million American children. The prevalence rates of elevated blood pressure (EBP) and hypertension (HTN) were 15.79% and 6.77%, respectively. The results showed that the ORs for EBP per standard deviation (SD) increment in SII and NLR were estimated at 1.11 [95% confidence interval (95%CI): 1.04, 1.17] and 1.08 (95%CI: 1.02, 1.15), respectively; and the OR for EBP per SD increment in LMP were estimated at 0.90 (95%CI: 0.83, 0.96). These associations were stronger in boys and younger children.
Conclusions
The study suggested that inflammation-related factors could serve as easily accessible early biomarkers for HBP risk prediction and prevention in children and adolescents.
CT texture analysis of perihilar cholangiocarcinoma – associations with tumor grading, tumor markers and clinical outcome
Authors: Leonhardi Jakob , Sabanov Arsen , Höhn Anne Kathrin , Sucher Robert , Seehofer Daniel , Mehdorn Matthias , Schnarkowski Benedikt , Ebel Sebastian , Denecke Timm , Meyer Hans-Jonas 
Published: May 2023

Abstract
Background:
Texture analysis derived from computed tomography (CT) might be able to provide clinically relevant imaging biomarkers and might be associated with histopathology features in tumors. The present study sought to elucidate possible associations between texture features derived from CT images with grading, tumormarkers and survival in extrahepatic, perihilar cholangiocarcinomas tumors.
Methods:
22 patients (n = 10 females; 45%, mean age of 71.8 ± 8.7 years) were included into this retrospective study. Texture analysis was performed using the free available Mazda software. All tumors were histopathologically confirmed.
Results:
In discrimination analysis, “S(1,1)SumVarnc” was statistically significantly different between patients with long-term survival and non long-term survival (mean 275.80 ± 32.57 vs. 239.65 ± 26.03, p = 0.01). The first-order parameter “Skewness” was associated with the tumormarker „Carcinoembryonic antigen “(CEA) (r=-0.66, p = 0.01). A statistically significant correlation of the texture parameter “S(5,0)SumVarnc” with tumor grading was identified (r=-0.587, p = 0.004). Several other texture features were correlated with the tumormarkers “Ca-19-9” and “AFP” and with T- and N-stadium of the tumors.
Conclusion:
Several texture features derived from CT were associated with tumor characteristics and survival in patients with perihilar cholangiocarcinomas. CT texture features could be used as valuable novel biomarkers in clinical routine.
Effects of environmental factors on avian communities in urban parks in small to medium-sized city：A case study of Fuyang city, Anhui, China
Authors: Dong Kai , Li Yongmin , Li Dongwei , Hu Wenfeng , Xu Gaoxiao 
Published: May 2023

Abstract
With a worldwide expansion of urbanization, the conservation of urban biodiversity is attracting growing attention. It is of great significance to study the relationship between wildlife and urban landscape. The purpose of this study is to explore the significance of vegetation and landscape factors in biodiversity conservation through changes in bird communities. In this study, we focused on 31 parks in the urban area of Fuyang city in the North China Plain. A total of 8795 individual birds from 69 species were recorded. The study found that (a) at the local level, tree diversity and heights are the most important factors contributing to each level of bird diversity, followed by the coverage of shrubs and herbs; (b) at the landscape level, the proportion of woodland has a strong positive correlation with the multidimensional diversity of birds, followed by the patch diversity and percent of grassland. Our results showed that artificial control of green space structure can effectively increase bird diversity. Increasing the area of urban green space, and at the same time, increasing the proportion of woodland, shrubs, herbs and water in urban parks can provide diverse habitats for birds, thereby improving bird diversity, proves that biodiversity indicators are of great significance in landscape planning.
Outcome Using Oral Dydrogesterone versus Intravaginal Micronized Progesterone Gel in Hormone Replacement Treatment Frozen Embryo Transfer Cycle: A Retrospective Analysis
Authors: Ye Tian-Min , Luo Long-Dan , Huang Yuan-Fei , Ding Shufang , Ho Pak Chung 
Published: May 2023

AbstractBackground:The aim of this study was to analyze the clinical outcomes between oral dydrogesterone and intravaginal micronized progesterone gel in HRT-FET cycles.Methods:A retrospective cohort study based on totally 344 HRT-FET cycles without GnRHa agonist pretreatment was conducted. All the cycles were allocated to two groups in the reproductive medical center at the University of Hong Kong-Shenzhen hospital. One group of HRT-FET cycles (n=193) used oral dydrogesterone before the embryo transfer, the other group (n=151) used intravaginal micronized progesterone gel.Results:There was no significant difference in women’s age, BMI, antral follicle count, number of embryos transferred, serum estradiol and progesterone levels on day 2 of the menstrual cycle and on the day before endometrial transformation, and the endometrial thickness on the day 2 of the menstrual cycle and the day before endometrial transformation between the two groups. There was significant difference in biochemical pregnancy rate between the two groups (P=0.02). And no significant difference were found in clinical pregnancy rate, LBR, embryo implantation rate, ectopic pregnancy rate, and neonatal weight between the two groups. In the multivariate logistic regression analysis for covariates, the different luteal support medication did not have a significant positive association with the LBR. In Conclusion,Conclusion:The study found no significant difference in LBR between oral dydrogesterone and intravaginal micronized progesterone gel in HRT-FET cycles. And the single administration of oral dydrogesterone could be a new option in HRT-FET treatment.
Mining structural information in gas chromatography-mass spectrometry data for analytical-descriptor-based quantitative structure–activity relationship
Authors: Zushi Yasuyuki 
Published: May 2023

Abstract
Recently, a new approach to quantitative structure–activity relationship (QSAR) has been proposed, which employs machine learning techniques and uses analytical signals from the full scan of mass spectra as input. Unlike traditional QSAR, this approach does not need exhaustive structural determination to assess numerous unknown compounds. The new approach assumes that a mass spectral pattern reflects the structure of a target chemical. However, despite the remarkable performance of this method, the relationship between the spectrum and the structure is complex and its interpretation is a challenge to the further development of QSAR based on analytical signals. This study explored whether gas chromatography-mass spectrometry (GC-MS) data contain meaningful structural information that is advantageous for QSAR prediction by comparing it with the traditional molecular descriptor used in QSAR prediction. Chemical groups were assigned to each chemical linked to the GC-MS data and molecular descriptor dataset to investigate their relationships. Then, data clustering was performed by t-distributed stochastic neighbor embedding on the GC-MS data (i.e., analytical descriptor) and on four molecular descriptors: ECFP6, topological descriptor in CDK, MACCS key, and PubChem fingerprint. Although the chemicals represented by the analytical descriptor were not clearly clustered according to the chemical class, most clusters were formed by chemicals with similar spectrum patterns. An additional investigation suggested that the analytical and molecular descriptors preserved structural information in different ways. The predictive performance of QSAR based on analytical and molecular descriptors was evaluated in terms of molecular weight, log Ko−w, boiling point, melting point, vapor pressure, water solubility, and two oral toxicities in rats and mice. The analytical- and molecular-descriptor-based models performed comparably. The influential variables in the analytical-descriptor-based model were further investigated by comparing analytical-descriptor-based and linear regression models using simple indicators of the mass spectrum. In general, the analytical-descriptor-based approach predicted the physicochemical properties and toxicities of structurally unknown chemicals that the molecular-descriptor-based one could not. These results suggest that the new approach is valuable for evaluating unknown chemicals in many scenarios.
Novel iminocoumarine imidazo[4,5-b]pyridine derivatives: Design, synthesis and biological evaluation
Authors: Pavlinac Ida Boček , Starčević Kristina , Persoons Leentje , Banjanac Mihailo , Radovanović Vedrana , Daelemans Dirk , Hranjec Marijana 
Published: May 2023

Abstract
Herein we present the design, synthesis and biological activity of novel imidazo[4,5-b]pyridine derived iminocoumarine derivatives. Prepared compounds were designed in order to study the type of substituent placed at the position 6 on the coumarine nuclei as well as the type of the substituent at the N-atom of imidazo[4,5-b]pyridine core on the biological activity. Therefore, all compounds were tested for their antiproliferative activity on several human cancer cells in vitro, antioxidative activity, antibacterial activity on several bacterial strains and antiviral activity on several viruses. The results of the evaluation of biological activity revealed that the tested derivatives did not display significant biological derivatives. Majority of tested compounds were not active at all taking into account all evaluated biological activities, while some derivatives showed low activity. Therefore, we could conclude the biological potential of 6-substituted iminocoumarin derivatives is very low while the substitution at the position 6 on the coumarin nuclei, in comparison to 7-substituted iminocoumarins, has strongly decreased biological activity.
Cost-effectiveness of disease-modifying treatments for multiple sclerosis in Bulgaria based on evidence from real world settings
Authors: Dimitrova Maria , Seitaridou Yoana , Lazarova Rumyana , Petrova Guenka , Mitov Konstantin , Milanov Ivan , Marinov Lyubomir , Kamusheva Maria , Panayotov Pavel 
Published: May 2023

Abstract
Background: This study aims to provide insight on the early application of high efficacy 2nd line DMDs from Bulgarian public payer perspective, referring to RWD.
Methods: An Excel-based model was developed to compare the effectiveness of 1st vs 2nd line DMDs in terms of ARRs and the direct medical costs over the 4-year follow up period. MS therapies were categorized in two groups (1st and 2nd line) according to public payer guidelines. The results of the cost-effectiveness analysis are presented as an ICER.
Results: The ARR of 0,385 for 1st line DMDs was significantly higher than the one for 2nd line DMDs, which was 0,153. The direct medical costs were 18 548 BGN and 33 857 BGN for 1st and 2nd line DMDs respectively. Thus, the incremental cost-effectiveness ratio (ICER) was 63 950 BGN per relapse avoided, which is slightly above the informal threshold of 3 x GDP per capital.
Conclusion: The results of this study showed that escalation to 2nd line DMDs is a cost-effective approach in RRMS patients who do not respond adequately to conventional 1st line DMDs. Although 2nd line DMDs direct medical costs were substantially higher, early escalation might produce long-term savings.
Facile preparation KNN thin film with purity phase and excellent electrical properties
Authors: Vu Thu-Hien , Nguyen Phuong T. M. , Nguyen Tai 
Published: May 2023

Abstract
Obtaining high purity alkali niobate (KxNa1-xNbO3) thin films without secondary phase on metal coated traditional silicon (Si) substrates via sol-gel technique has remained great challenges until now. Herein, we report (K0.5Na0.5NbO3; KNN) thin films successfully deposited on Pt/Ti/SiO2/Si(100) substrates by a simply effective sol-gel process. A comprehensive and systematic investigation of processing conditions on the microstructures and electrical properties of spin-coated KNN films were presented. We have found that phase purity and microstructures of KNN films are strongly influenced by content of alkali excess and the annealing temperature. Thin films with an equal excess amount of 10% mol K and Na (KNN1) sintered at 650 oC show high crystallinity with a preferred (100)-orientation degree of 78%, and homogeneous and dense surface with columnar structure and large grain size up to 254 nm. The result of quantitative XPS analysis has proved that the composition of the film is close to the chemical stoichiometry. As a consequence, the obtained films exhibit a large dielectric constant of 775 and low dielectric loss of 0.020 in the wide frequency range from 1 kHz up to 10 MHz. Furthermore, well ferroelectric behavior of KNN films showed remnant polarization, Pr of 10.73 µC/cm2, coercive field Ec of 74.48 kV/cm and lowest leakage current density of 9.23×10–10 A/cm2 at E ≈ 5 kV/cm.