bluuebunny/crossref_metadata_2025_split huggingface dataset:
Development and test of highly accurate endpoint free energy methods. 1: Evaluation of ABCG2 charge model on solvation free energy prediction and optimization of atom radii suitable for more accurate solvation free energy prediction by the PBSA method
Authors: Sun Yuchen , He Xibing , Hou Tingjun , Cai Lianjin , Man Viet Hoag , Wang Junmei 
Published: February 2023

AbstractAccurate estimation of solvation free energy (SFE) lays the foundation for accurate prediction of binding free energy. The Poisson‐Boltzmann (PB) or generalized Born (GB) combined with surface area (SA) continuum solvation method (PBSA and GBSA) have been widely used in SFE calculations because they can achieve good balance between accuracy and efficiency. However, the accuracy of these methods can be affected by several factors such as the charge models, polar and nonpolar SFE calculation methods and the atom radii used in the calculation. In this work, the performance of the ABCG2 (AM1‐BCC‐GAFF2) charge model as well as other two charge models, that is, RESP (Restrained Electrostatic Potential) and AM1‐BCC (Austin Model 1‐bond charge corrections), on the SFE prediction of 544 small molecules in water by PBSA/GBSA was evaluated. In order to improve the performance of the PBSA prediction based on the ABCG2 charge, we further explored the influence of atom radii on the prediction accuracy and yielded a set of atom radius parameters for more accurate SFE prediction using PBSA based on the ABCG2/GAFF2 by reproducing the thermodynamic integration (TI) calculation results. The PB radius parameters of carbon, oxygen, sulfur, phosphorus, chloride, bromide and iodine, were adjusted. New atom types, on, oi, hn1, hn2, hn3, were introduced to further improve the fitting performance. Then, we tuned the parameters in the nonpolar SFE model using the experimental SFE data and the PB calculation results. By adopting the new radius parameters and new nonpolar SFE model, the root mean square error (RMSE) of the SFE calculation for the 544 molecules decreased from 2.38 to 1.05 kcal/mol. Finally, the new radius parameters were applied in the prediction of protein‐ligand binding free energies using the MM‐PBSA method. For the eight systems tested, we could observe higher correlation between the experiment data and calculation results and smaller prediction errors for the absolute binding free energies, demonstrating that our new radius parameters can improve the free energy calculation using the MM‐PBSA method.
Managing volunteer service in China: A cross‐sectoral comparison
Authors: Hu Ming 
Published: February 2023

AbstractA variety of volunteer organizations have arisen in China in the past three decades, including those established by public institutions, neighborhood organizations, nonprofit organizations, and enterprises. However, how volunteer organizations actually operate has little been examined. Undertaking interviews and participant observations in seven eldercare volunteer organizations in Beijing, this study compares their operations from a cross‐sectoral comparison perspective. It finds that despite their organizational characteristics, volunteer organizations did vary their operations along the sectoral divide in terms of structure, culture, process, and environment. Meanwhile, the volunteer organizations across the sectors had some common characteristics, including prominent state intervention, respect for volunteers' basic rights, and pragmatic program management.
In‐situ generation of biodegradable poly(lactic acid)/poly(butylene succinate) nanofibrillar composites via a facile and cost‐effective strategy of pressure‐induced flow processing
Authors: Yu Peng , Li Shen , Wei Zi , Peng Chang , Cao Nuo , Wan Chao , Bi Siwen , Chen Xuhuang 
Published: February 2023

AbstractInspired by the fact that the in‐situ fibrillation structure can enhance the polymer's macroscopic mechanical performance, a facile and cost‐effective strategy based on the pressure‐induced flow (PIF) processing was developed to produce ultra‐strong and super‐tough biodegradable poly(lactic acid)/poly(butylene succinate) (PLA/PBS) blends. Under the action of external pressure field, the ductile and flexible PBS droplets deformed along the flow direction (FD) and shifted from spheroid to ellipsoid, eventually to nanofiber as the compression ratio (CR) increased. From the scanning electron microscopy (SEM) results, it was found that the PBS droplets did not in‐situ take shape into nanofibrils until the CR reached to 4, and the PBS nanofibrils served as the central shish to induce the PLA molecular chain to crystallize in the perpendicular direction, resulting in nanohybrid shish‐kebab superstructures. The Raman spectra and differential scanning calorimetry results confirmed the enhancement effect of the CR on the orientation degree, lamellar thickness, and crystallization properties. Benefiting from the abundant interlocked hybrid shish‐kebabs, the tensile strength, tensile modulus, and impact strength of the PIF processing PLA/PBS blend (CR = 4) reached the maximum value of 106.4 MPa, 2332.4 MPa, and 87.4 kJ/m2, respectively, which were 116.7%, 40.1%, and 20.8‐folds higher than those of the common PLA/PBS blend. Overall, it is believed that the proposed methodology put forward a facile and cost‐effective way to produce PLA‐based in‐situ fibrillation reinforced composites for engineering applications.
Polylactic acid flame‐retardant composite preparation and investigation of flame‐retardant characteristics
Authors: Pei Meng , Wei Ke , Zhang Daohai , Qin Shuhao 
Published: February 2023

AbstractPolylactic acid (PLA) is a new type of biodegradable material with good mechanical properties, and is widely used in many fields. However, as PLA is highly flammable, it is necessary to conduct flame‐retardant modification research on PLA. Phosphorus heterophilic flame retardants are low smoke, non‐toxic and have high flame‐retardant efficiency, and also have broad application prospects. In this study, a phosphazene flame retardant, 9,10‐dihydro‐9‐oxa‐10‐phosphazene‐10‐yl‐hydroxy‐phenol (abbreviated as DOPO‐PHBA), was synthesized. The PLA/ECE/DOPO‐PHBA flame‐retardant composites were prepared by adding DOPO‐PHBA and epoxy chain extender (ECE) into PLA. Thermal, mechanical, and flame‐retardant properties, as well as microscopic morphology of the PLA flame‐retardant composites were characterized and analyzed, and the flame‐retardant mechanism was discussed. Results show that when the flame‐retardant DOPO‐PHBA is added at 5 wt%, the PLA composites can reach the V‐0 level of combustion, and the corresponding LOI value is 30.0% at this time, and the LOI value increases from 22.5% to 33.6% with the increase of the flame‐retardant content. In addition, PLA composites still have good mechanical properties, and the cone heat, carbon residue and the thermal decomposition process shows that the flame‐retardant causes a two‐phase flame‐retardant mechanism on PLA with the gas and condensed phases acting in synergy. High flame retardancy is mainly attributed to free radical quenching, gas dilution, and the thermal barrier caused by the carbon layer. This work provides a simple and scalable method for the preparation of high‐performance flame‐retardant PLA materials.
Therapeutic and cosmeceutical role of glycosylated natural products in dermatology
Authors: Kumar Amit , Kaur Sarabjit , Sangwan Pyare L. , Tasduq Sheikh A. 
Published: February 2023

AbstractNatural products (NPs) remain the primary source of pharmacologically active candidates for drug discovery. Since time immemorial, NPs have attracted considerable attention because of their beneficial skin effects. Moreover, there has been a great interest in using such products for the cosmetics industry in the past few decades, bridging the gap between modern and traditional medicine. Terpenoids, Steroids, and Flavonoids having glycosidic attachment have proven biological effects with a positive impact on human health. NPs derived glycosides are mainly found in fruits, vegetables, and plants, and most of them have a special reverence in traditional and modern medicine for disease prevention and treatment. A literature review was performed using scientific journals, Google scholar, Scifinder, PubMED, and Google patents. These scientific articles, documents, and patents establish the significance of glycosidic NPs in the areas of dermatology. Considering the human inclination to the usage of NPs rather than synthetic or inorganic drugs (especially in the area of skin care), in the present review we have discussed the worth of NP glycosides in beauty care and skin‐related therapeutics and the mechanistic pathways involved.
Fast fixed‐time attitude tracking control of spacecraft with prescribed performance
Authors: Zhang Haichao , Chen Zhaoyue , Xiao Bing , Li Bo 
Published: February 2023

AbstractThe attitude tracking control problem of rigid spacecraft subjected to external disturbance and prescribed performance is studied. A fast fixed‐time stability theorem is firstly developed. A continuous disturbance observer is then designed with its estimation error can be driven into a tiny neighborhood containing zero within fixed time. Moreover, the spacecraft attitude tracking error constrained by prescribed performance function is transformed into an unconstrained dynamics. A disturbance observer‐based prescribed performance tracking controller is designed to stabilize the unconstrained dynamics within fixed time. It also means that the attitude tracking errors meet the prescribed performance as the stabilization of the unconstrained dynamics. Spacecraft simulation examples are finally given to validate the effectiveness of the proposed controller.
Antimicrobial resistance of endometrial bacterial isolates collected from UK Thoroughbred mares between 2014 and 2020
Authors: Rathbone Polly , Arango‐Sabogal Juan C. , De Mestre Amanda M. , Scott Camilla J. 
Published: February 2023

AbstractBackgroundAntimicrobial resistance (AMR) is important in equine reproduction, as antimicrobials have historically been widely used in the management of breeding mares. However, evidence of the characteristics of AMR in uterine isolates is limited in the UK. The objective of this retrospective study was therefore to describe temporal changes in AMR patterns of bacteria isolated from the endometrium of Thoroughbred broodmares in south‐east England between 2014 and 2020.MethodEndometrial swabs were processed for microbiology and antimicrobial susceptibility testing (AST). For frequently isolated bacteria, changes in AMR patterns over time were assessed using a logistic regression model.ResultsFrom 18,996 endometrial swabs, 30.5% were positive for microbial culture. AST was performed on 2091 isolates, representing 1924 swabs collected from 1370 mares located at 132 premises. Beta‐haemolytic Streptococcus (BHS, 52.5%) and Escherichia coli (25.8%) were most frequently isolated. In BHS, resistance to enrofloxacin (p = 0.02), nitrofurazone (p < 0.001) and oxytetracycline (p < 0.01) increased significantly between 2014 and 2020, while resistance to trimethoprim‐sulfamethoxazole (p < 0.001) decreased. In E. coli, resistance to nitrofurazone increased (p = 0.04) and resistance to gentamycin (p = 0.02) and trimethoprim‐sulfamethoxazole (p < 0.001) decreased.LimitationsVariations in the specimen collection protocols might have affected the frequency of isolates detected.ConclusionBetween 2014 and 2020, AMR changed in this bacterial population. However, there was no significant increase in resistance to penicillin (99.6% BHS susceptible), gentamycin (81.7% E. coli susceptible) or ceftiofur.
Information criteria for model selection
Authors: Zhang Jiawei , Yang Yuhong , Ding Jie 
Published: February 2023

AbstractThe rapid development of modeling techniques has brought many opportunities for data‐driven discovery and prediction. However, this also leads to the challenge of selecting the most appropriate model for any particular data task. Information criteria, such as the Akaike information criterion (AIC) and Bayesian information criterion (BIC), have been developed as a general class of model selection methods with profound connections with foundational thoughts in statistics and information theory. Many perspectives and theoretical justifications have been developed to understand when and how to use information criteria, which often depend on particular data circumstances. This review article will revisit information criteria by summarizing their key concepts, evaluation metrics, fundamental properties, interconnections, recent advancements, and common misconceptions to enrich the understanding of model selection in general.This article is categorized under:Data: Types and Structure > Traditional Statistical DataStatistical Learning and Exploratory Methods of the Data Sciences > Modeling MethodsStatistical and Graphical Methods of Data Analysis > Information Theoretic MethodsStatistical Models > Model Selection
Closing the Loop: Industrial Ecology, Circular Economy and Material Flow Analysis
Authors: Fet Annik Magerholm , Deshpande Paritosh C. 
Published: February 2023

AbstractThis chapter explores the principles supporting industrial ecology (IE), circular economy (CE) and material flow analysis (MFA). IE concerns constructing industrial and societal processes according to ecological principles. One of the main features within IE is the principle of closing material loops by avoiding pollution. Insights from IE further aid in building the understanding essential for establishing the principles of circularity in the resource economy. MFA is viewed as an analytical method rooted in the field of IE and Systems Engineering (SE).
Introduction to the Case Studies
Authors: Fet Annik Magerholm 
Published: February 2023

AbstractThis chapter provides an introduction and summary of the seven Case Studies in Part III. The reason behind their inclusion is explained here and their relevance to the CapSEM Model highlighted. The emphasis is on continuous and ever evolving research in this area, including a Case Study (Chap. 18) which is deliberately longitudinal in nature. Transition towards sustainability is at the core of these studies, demonstrating that while the starting point may be the need for a remedial solution, the path to resolving such issues differs, is not linear and involves the application of different CapSEM Model Levels. Such problems are of global, not only local, interest. The Case Studies therefore provide a variety of roadmaps, rather than definitive or prescriptive guidance, which should prove of interest to industry and those examining how the CapSEM Model is put into practice.
Input-Output Analysis and Cleaner Production
Authors: Fet Annik Magerholm , Haskins Cecilia , Sparrevik Magnus 
Published: February 2023

AbstractThis chapter gives an overview of the basic principles for analysing material flows for production processes. This type of analysis is based on a calculation of materials going in and out of a process. Typical materials to be accounted for are energy, raw materials and other supporting materials. Likewise, outputs from a production process are waste of different types, emissions to air, water and soil, as well as noise, radiation, vibrations, and loss of heat. In an input-output analysis, the by-products from the process are also accounted for. The chapter also explains the principles of cleaner production starting with the motivation from corporate leadership to make production processes cleaner: to reduce waste and emissions and use material in a more efficient way. The concept of Cleaner Production (CP) also embraces strategic changes for making production and products cleaner and greener. However, the purpose of the chapter to provide information about basic principles for collecting information to be used in an environmental account for organisations, which will help them improve their overall environmental performance.
Environmental Management Systems
Authors: Fet Annik Magerholm , Michelsen Ottar 
Published: February 2023

AbstractThis chapter gives an overview of the history of the development of environmental management systems (EMS) and the purpose of an EMS. It expands on the description of the different steps of an EMS under the model Plan-Do-Check-Act and clarifies the use of concepts within EMS. Companies are motivated by external pressure from stakeholders, national and international authorities, customers demanding greener products etc., as well as the ability to attract new employees and avoid negative publicity. Standards belonging to the ISO 14000-family for environmental management include both product-related standards and audit and evaluation standards.
Portable colorimetric enzymatic disposable biosensor for histamine and simultaneous histamine/tyramine determination using a smartphone
Authors: Sanz-Vicente Isabel , Rivero Irina , Marcuello Lucía , Montano María Pilar , de Marcos Susana , Galbán Javier 
Published: February 2023

AbstractTyramine oxidase (TAO), peroxidase (HRP), and Amplex Red (AR) have been immobilized on cellulose to obtain disposable biosensors for the determination of histamine. During the enzymatic reaction, AR is oxidized and a pink spot is obtained. Using a smartphone and measuring the G (green) color coordinate, histamine can be determined in the presence of other biogenic amines (putrescine and cadaverine) in concentrations ranging from 2·10−5 M to 5·10−4 M with a 7.5·10−6 M limit of detection (LoD). Despite tyramine interference, experimental conditions are provided which allow rapid and simple histamine and simultaneous histamine/tyramine (semi)quantitative determination in mixtures. Finally, tyramine and histamine were determined in a tuna extract with good results (compared to the reference HPLC–MS method). The methodology can also be applied in solution allowing histamine (and simultaneous histamine/tyramine) determination with a lower LoD (1.8·10−7 M) and a similar selectivity.
Graphical abstract
Phantom-based radiomics feature test–retest stability analysis on photon-counting detector CT
Authors: Hertel Alexander , Tharmaseelan Hishan , Rotkopf Lukas T. , Nörenberg Dominik , Riffel Philipp , Nikolaou Konstantin , Weiss Jakob , Bamberg Fabian , Schoenberg Stefan O. , Froelich Matthias F. , Ayx Isabelle 
Published: February 2023

Abstract
Objectives
Radiomics image data analysis offers promising approaches in research but has not been implemented in clinical practice yet, partly due to the instability of many parameters. The aim of this study is to evaluate the stability of radiomics analysis on phantom scans with photon-counting detector CT (PCCT).

Methods
Photon-counting CT scans of organic phantoms consisting of 4 apples, kiwis, limes, and onions each were performed at 10 mAs, 50 mAs, and 100 mAs with 120-kV tube current. The phantoms were segmented semi-automatically and original radiomics parameters were extracted. This was followed by statistical analysis including concordance correlation coefficients (CCC), intraclass correlation coefficients (ICC), as well as random forest (RF) analysis, and cluster analysis to determine the stable and important parameters.

Results
Seventy-three of the 104 (70%) extracted features showed excellent stability with a CCC value > 0.9 when compared in a test and retest analysis, and 68 features (65.4%) were stable compared to the original in a rescan after repositioning. Between the test scans with different mAs values, 78 (75%) features were rated with excellent stability. Eight radiomics features were identified that had an ICC value greater than 0.75 in at least 3 of 4 groups when comparing the different phantoms in a phantom group. In addition, the RF analysis identified many features that are important for distinguishing the phantom groups.

Conclusion
Radiomics analysis using PCCT data provides high feature stability on organic phantoms, which may facilitate the implementation of radiomics analysis likewise in clinical routine.

Key Points
• Radiomics analysis using photon-counting computed tomography provides high feature stability.
• Photon-counting computed tomography may pave the way for implementation of radiomics analysis in clinical routine.
Concept of hidden classes in pattern classification
Authors: Hrebik Radek , Kukal Jaromir 
Published: February 2023

AbstractOur paper presents a novel approach to pattern classification. The general disadvantage of a traditional classifier is in too different behaviour and optimal parameter settings during training on a given pattern set and the following cross-validation. We describe the term critical sensitivity, which means the lowest reached sensitivity for an individual class. This approach ensures a uniform classification quality for individual class classification. Therefore, it prevents outlier classes with terrible results. We focus on the evaluation of critical sensitivity, as a quality criterion. Our proposed classifier eliminates this disadvantage in many cases. Our aim is to present that easily formed hidden classes can significantly contribute to improving the quality of a classifier. Therefore, we decided to propose classifier will have a relatively simple structure. The proposed classifier structure consists of three layers. The first is linear, used for dimensionality reduction. The second layer serves for clustering and forms hidden classes. The third one is the output layer for optimal cluster unioning. For verification of the proposed system results, we use standard datasets. Cross-validation performed on standard datasets showed that our critical sensitivity-based classifier provides comparable sensitivity to reference classifiers.
The Relational Nature of Gender, the Pervasiveness of Heteronormative Sexual Scripts, and the Impact on Sexual Pleasure
Authors: Harvey Penny , Jones Erielle , Copulsky Daniel 
Published: February 2023

AbstractThis study examined how gender shapes sexual interactions and pleasure outcomes. We highlight varying expectations people have in regard to sex by combining questions about orgasm frequency and sexual pleasure. Our analysis was driven from a sample of 907 survey responses from cis women, cis men, trans women, trans men, non-binary, and intersex millennial respondents, 324 of which had gender-diverse sexual histories. The findings built upon previous literature about the orgasm gap by including those with underrepresented gender identities and expanding our conceptualization of gender’s role in the gap beyond gender identity. Qualitative results indicated that individuals change their behavior based on their partner’s gender and follow strong gendered scripts. Participants also relied upon heteronormative scripts and cis normative roles to set their interactions for the sexual encounter. Our findings support previous research on how gender identity impacts pleasure outcomes and has implications for how we might make gender progress in the arena of sexuality.