bluuebunny/crossref_metadata_2025_split huggingface dataset:
KCD: A prediction web server of knowledge‐based circular dichroism
Authors: Jacinto‐Méndez Damián , Granados‐Ramírez Carmen Giovana , Carbajal‐Tinoco Mauricio D. 
Published: March 2024

AbstractWe present a web server that predicts the far‐UV circular dichroism (CD) spectra of proteins by utilizing their three‐dimensional (3D) structures from the Protein Data Bank (PDB). The main algorithm is based on the classical theory of optical activity together with a set of atomic complex polarizabilities, which are obtained from the analysis of a series of synchrotron radiation CD spectra and their related 3D structures from the PDB. The results of our knowledge‐based CD method (KCD) are in good agreement with measured spectra that could include the effect of D‐amino acids. Our method also delivers some of the most accurate predictions, in comparison with the calculated spectra from well‐established models. Specifically, using a metric of closeness based on normalized absolute deviations between experimental and calculated spectra, the mean values for a series of 57 test proteins give the following figures for such models: 0.26 KCD, 0.27 PDBMD2CD, 0.30 SESCA, and 0.47 DichroCalc. From another point of view, it is worth mentioning the remarkable capabilities of the recent approaches based on artificial intelligence, which can precisely predict the native structure of proteins. The structure of proteins, however, is flexible and can be modified by a diversity of environmental factors such as interactions with other molecules, mechanical stresses, variations of temperature, pH, or ionic strength. Experimental CD spectra together with reliable predictions can be utilized to assess eventual secondary structural changes. A similar kind of evaluation can be done for the case of an incomplete protein structure that has been reconstructed by using different approaches. The KCD method can be freely accessed from: https://kcd.cinvestav.mx/.
A computational and experimental study of cis–trans isomeric pesticides based on collision‐induced dissociation of high‐resolution mass spectrometry
Authors: Zhang Hongyan , Chang Qiaoying , Chen Hui , Xie Yujie , Bai Yuting , Wang Xingzhi , Li Ling , Pang Guofang 
Published: March 2024

RationalePesticide isomers are widely available in agricultural production and may vary widely in biological activity, potency, and toxicity. Chromatographic and mass spectrometric analysis of pesticide isomers is challenging due to structural similarities.MethodsBased on liquid chromatography time‐of‐flight mass spectrometry, identification of cis–trans isomeric pesticides was achieved through retention time, characteristic fragment ions, and relative abundance ratio. Furthermore, theoretical and basic research has been conducted on the differences in characteristic fragment ions and their relative abundance ratios of cis–trans isomers. On the one hand, the cleavage pathways of six cis–trans isomers were elucidated through collision‐induced dissociation to explain different fragment ions of the isomers. On the other hand, for those with the same fragment ions but different abundance ratios, energy‐resolved mass spectrometry combined with computational chemical density functional theory in terms of kinetics, thermodynamics, and bond lengths was employed to explain the reasons for the differences in characteristic fragment ions and their abundance ratios.ResultsA high‐resolution mass spectrometry method was developed for the separation and analysis of cis–trans isomers of pesticides in traditional Chinese medicine Radix Codonopsis, and six pesticide isomers were distinguished by retention time, product ions, and relative abundance ratios. The limits of quantification of the six pesticides were up to 10 μg/kg, and the linear ranges of them were 10–200 μg/kg, with coefficients of determination (R2) > 0.99, which demonstrated the good linearity of the six pesticides. The recoveries of the pesticides at spiked concentrations of 10, 20, and 100 μg/kg reached 70–120% with relative standard deviations ≤20%.ConclusionsIt was demonstrated that the application of the method was well suited for accurate qualitative and quantitative analysis for isomers with different structures, which could avoid false‐negative results caused by ignoring other isomers effectively.
Enhancement of Photostability Ageing of Samarium Complexes in PMMA Films
Authors: Essahili Othmane , Ilsouk Mohamed , Duhayon Carine , Almaggoussi Abdelmajid , Moudam Omar 
Published: March 2024

AbstractIn this study, a set of β‐diketonate samarium(III) complexes–namely, [Sm(TTA)3Phen], [Sm(TTA)3DPEPO], [Sm(TTA)3Bipy], and [Sm(TTA)3Pyra]–has been synthesized and comprehensively characterized. Upon excitation, these complexes exhibit distinct emissions at 566 nm, 610 nm, 650 nm, and 710 nm, respectively, corresponding to the electronic transitions 4G5/2→6H5/2, 4G5/2→6H7/2, 4G5/2→6H9/2, and 4G5/2→6H11/2. Notably, the most pronounced pinkish‐red emission is associated with the peak at 650 nm. Furthermore, the [Sm(TTA)3DPEPO] complex displays a remarkable photoluminescence quantum yield, reaching up to 15.77 % in a PMMA film matrix. The investigation also involved a prolonged examination lasting over 1200 hours, during which PMMA films doped with the samarium complexes were subjected to humidity and weather conditions to evaluate their photoluminescence stability. The results indicate consistent emissions throughout the humidity test, with an eventual cessation after 1200 hours–except in the case of [Sm(TTA)3Phen] under weather conditions. The enduring emission in this scenario is attributed to the robustness of the phenanthroline ligand, thus highlighting its role in enhancing the durability of the complex.
Fabrication of Carbon Paste Sensor Activated with Electropolymerized DL‐Phenylalanine for the analysis of Levofloxacin
Authors: Sumanth D. , Manjunatha J. G. , Kanthappa B. , Raril C. , Aldossari S. A. , Mushab M. S. 
Published: March 2024

AbstractVoltammetric analysis of Levofloxacin (LF) using an electrochemically polymerized composite of DL‐phenylalanine (DLP) alongside a bare carbon paste electrode. The constructed electrodes are polymerized DL‐phenylalanine modified carbon paste electrodes P(DLP/MCPE) and bare carbon paste electrodes (BCPE). Cyclic voltammetry (CV), differential pulse voltammetry (DPV), scanning electron microscopy (SEM), electrochemical impedance spectroscopy (EIS), and other electrochemical techniques used for characterization of P(DLP/MCPE) and BCPE in 0.2 M phosphate buffer solution (PBS) with pH 4.5 were conformed using the P(DLP/MCPE), and it shows the highest current responses compared to the BCPE. This research work examines the effect of pH in PBS, scan rate, and LF concentration on the surface of P(DLP/MCPE). The outcome result shows that the oxidation reaction of LF pH is an adsorption‐controlled path. The detection limit of LF ranges from 0.2 μM to 7.0 μM, and the lower limits of detection (LOD) is 0.613x10−7 M and the lower limits of quantification (LOQ) is 2.051X10−7 M. The electrochemical P(DLP/MCPE) shows good repeatability, reproducibility, and stability. Finally, by analyzing LF in a pharmacological sample, the real time application of the sensor was assessed, and significant recoveries were observed.
Low‐Carbon‐Footprint Plasma‐Functionalized Coconut‐Coir‐Based Porous Carbon as an Efficient and Sustainable Adsorbent
Authors: Jayasinghe Sehan , Munaweera Imalka , Perera Chandani , Siriwardena Dumindu P. , Kottegoda Nilwala 
Published: March 2024

AbstractHerein, the surface of pyrolyzed coconut coir (PCC) dust has been functionalized using atmospheric plasma under non‐equilibrium conditions without utilizing vacuum chambers. The reactive species present in the plasma such as, molecular ions, electrons, and radicals interact with PCC's surface, leading to the introduction of epoxy, carbonyl and amino functional groups on carbon surface. The resulting plasma functionalized carbon (PFC) material was characterized using several advanced material characterization techniques, including PXRD, FTIR, XPS, N2 BET specific surface area, SEM and TEM imaging techniques, etc. Moreover, it has been used in diverse applications in toxic gas removal (CO2, CO, NOx), fluoride (F−) removal from drinking water and cationic organic dye (methylene blue–MB) removal. The reported method for synthesis of functional carbon introduces a platform technology for low carbon footprint, green synthesis of advanced functional materials.
Toward a Practical Catalyst for Direct Amidation of Carboxylic Acids with Pyridine‐Borane Complexes
Authors: Wang Ming‐Chuan , Fan Jing‐Yi , Zhou Jian‐Feng , Zhang Wan‐Xuan , Li Bin‐Jie 
Published: March 2024

AbstractPyridine‐borane complex was widely used as a reducing agent, but the exploration of such reagent as a catalyst for amidation of carboxylic acids are still unknown. Here we reported the first example of direct amidation of carboxylic acids catalyzed by pyridine‐borane complexes. This protocol features a low catalyst loading (0.2–10 mol %), broad substrate scope, good functional group compatibility, and affording the amides in high yields.
Therapeutic Potential of Natural Metabolites Coupled Pyrazole and Its Bio‐Isosteres: Medicinal Perspectives and SAR Studies
Authors: Nehra Bhupender , Kumar Manoj , Chawla Pooja A. , Chawla Viney 
Published: March 2024

AbstractNatural products have been extensively explored for their role in drug design and development to eradicate numerous types of diseases. Also, heterocycles‐based motifs are known to possess a wide range of therapeutic applications. Among them, pyrazole is a well‐exploited scaffold by researchers in the different fields of medicinal chemistry. Recently, pharmacophoric hybridization became most urged approach in which two biologically active pharmacophoric skeletons tend to fuse together in any structural portion. Hence, pyrazole and its cyclic bio‐isosteres may clubbed together to design and develop novel potent molecules against clinical disorders with least toxicity profile. In the present review, we aim to compile the numerous recent advancements in the medicinal chemistry of natural metabolites containing pyrazole and its bio‐isosteres hybrid compounds with the following objectives: (1) To summarize the recent literature reports of last six years that are focused on the biological potential of natural pyrazole and its bio‐isosteres hybrid derivatives; (2) To deliberate current developments in the medicinal aspect of natural compounds through their structural alteration by introducing pyrazole and its cyclic analogues; (3) To emphasize the complete correlation between structure activity relationship (SAR) and therapeutic response to disclose productive concepts for the generation of potential semi‐synthetic candidates.
Ultrasound Induces Local Disorder of FeOOH on CdIn2S4 Photoanode for High Efficiency Photoelectrochemical Water Oxidation
Authors: Shao Bo , Meng Linxing , Chen Fang , Wang Jianyuan , Zhai Wei , Li Liang 
Published: March 2024

AbstractThe regulation of the crystal structure of oxygen evolution cocatalyst (OEC) is a promising strategy for enhancing the photoelectrochemical efficiency of photoanodes. However, the prevailing regulating approach typically requires a multistep procedure, presenting a significant challenge for maintaining the structural integrity and performance of the photoanode. Herein, FeOOH with a local disordered structure is directly grown on a CdIn2S4 (CIS) photoanode via a simple and mild sonochemical approach. By modulating the localized supersaturation of Ni ions, ultrasonic cavitation induces Ni ions to participate in the nucleation and growth of FeOOH clusters to cause local disorder of FeOOH. Consequently, the local disordered FeOOH facilitates the exposure of additional active sites, boosting OER kinetics and extending charge carrier lifetimes. Finally, the optimal photoanode reaches 4.52 mA cm−2 at 1.23 VRHE, and the onset potential shifts negatively by 330 mV, exhibiting excellent performance compared with that of other metal sulfide‐based photoelectrodes reported thus far. This work provides a mild and controllable sonochemical method for regulating the phase structure of OECs to construct high‐performance photoanodes.
The Class Podcast: Reimagining the Literary Essay to Honor Student Identity and Agency
Authors: Senatore Krista 
Published: March 2024

AbstractThe author, a fifth‐grade teacher, describes how she reimagined the literary essay curriculum to amplify student identity, agency, and voice by creating a class podcast. Because of their similar structure and organization, teaching students literary analysis and interpretation through podcast writing offered entry into literary essays. The author provides the steps for teaching students how to create a class podcast and write episodes reviewing diverse, inspiring, and thought‐provoking texts. She explains how to support students to transfer their voice, energy, and skills when writing literary essays. The article shares insights about how engaging students as talkers and thinkers supports their identities as readers and writers.
Investigation of the effect of lithium salt doping in gel polymer electrolytes for symmetrical solid‐state supercapacitors
Authors: Thanh Hop Tran Thi , Thi Mai Dang , Trinh Tung Ngo , Tung Son Pham , Cong Trinh Duc , Nhi Tran Thi Y. , Le Phuoc Anh , Huong Do Thi Mai 
Published: March 2024

AbstractStable and high‐mechanical‐strength gel polymer electrolytes have been investigated by doping lithium salts (LiBr, LiClO4, and Li2SO4) as additive factors into PVA‐CH3COONa systems and highly activated carbon electrodes for symmetrical solid‐state supercapacitors (SSCs). The investigation of the supercapacitors with the presence of lithium salts in the electrolyte not only enhances the mechanical property of gel polymer electrolytes (GPEs) but also improves the energy capability of supercapacitor devices. The electrode‐specific capacitance of supercapacitor‐doped LiClO4 salt was at its maximum value at 100 F g−1 (current density: 1.5 A g−1). These symmetrical SSCs are considered to have potential for developing eco‐friendly energy storage devices.
An examination of US pet owners’ use of veterinary services, 2006–2018
Authors: Zhang Xumin , House Lisa , Salois Matthew J. 
Published: March 2024

AbstractObjectivesExamine US consumer pet‐related and veterinary service expenditures and factors influencing US households’ use of veterinary services.MethodsDescriptive analysis on pet‐related and veterinary service expenditures and regression analysis on pet owners’ use of veterinary services, using data from the US Bureau of Labor Statistics Consumer Expenditure from 2006 to 2018, with the sample size of 257,836 households, of which 73,593 had pet expenses.ResultsFrom 1980 to 2018, the proportion of households with pet‐related and veterinary service expenditures increased. Since 2010, the percentage of pet‐owning households using veterinary services has increased substantially. Household characteristics were examined and significantly affected the probability of both pet and veterinary expenditures. Non‐White and Hispanic groups had increased pet ownership, but the likelihood of veterinary service use has not surpassed White and non‐Hispanic pet owners.ConclusionsUnderstanding the effects of household sociodemographics, particularly race and ethnicity, on using veterinary services provides insights for optimizing strategic planning for the pet industry and veterinarians. Reviewing the implications helps adjust and fine‐tune strategies and influence the sustainability of the veterinary service sector by attracting different racial and ethnic groups. Future research might focus on other social and cultural factors influencing the utilization of veterinary care. The veterinary service sector can then effectively address pet care disparities, bridge existing gaps and improve economic viability.
Conditional Statements in Requirements Artifacts: Logical Interpretation, Use Cases for Automated Software Engineering, and Fine-Grained Extraction
Authors: Fischbach Jannik , Vogelsang Andreas 
Published: March 2024

AbstractThis thesis constitutes the first work in the RE community that studies the potential of extracting conditional statements from requirements. It is intended to stimulate further engagement of researchers and practitioners in the field of conditionals in RE artifacts. In essence, we present fundamental research on the notion of conditionals in requirements as well as methods for their fine-grained extraction. We show that conditionals are prevalent in requirements and mainly occur in explicit, marked form. Further, we reveal that conditionals are a source of ambiguity, and there is not just one way to interpret them formally. This affects any automated analysis that builds upon formalized requirements (e.g., inconsistency checking) and may also influence guidelines for writing requirements. We also present our tool-supported approach , capable of detecting conditionals in NL requirements and extracting them in fine-grained form. We evaluate our approach in a case study with three industry partners, namely, Allianz Deutschland AG (insurance), Ericsson (telecommunication), and Leopold Kostal GmbH & Co. KG (automotive), and highlight that automated conditional extraction facilitates automated acceptance test creation. is available at http://www.cira.bth.se/demo/.
Model-Driven Engineering of Microservice Architectures—The LEMMA Approach
Authors: Rademacher Florian , Wizenty Philip , Sorgalla Jonas , Sachweh Sabine , Zündorf Albert 
Published: March 2024

AbstractThis chapter presents LEMMA (Language Ecosystem for Modeling Microservice Architecture). LEMMA enables the application of Model-Driven Engineering (MDE) to Microservice Architecture (MSA). LEMMA mitigates the complexity of MSA by decomposing it along four viewpoints on microservice architectures, each capturing the concerns of different MSA stakeholders in dedicated architecture models. LEMMA formalizes the syntax and semantics of these models with specialized modeling languages that are integrated based on an import mechanism, thus enabling holistic MSA modeling. LEMMA also bundles its own model processing framework (MPF) to facilitate model processor implementation for technology-savvy MSA stakeholders without a background in MDE.We describe the design and development of LEMMA and exemplify the usage of its modeling languages and MPF for a case study microservice architecture. In addition, we present practical applications of LEMMA for microservice code generation, architecture reconstruction, quality analysis, defect resolution, and establishing a common architecture understanding. A comparison of LEMMA with related approaches reveals that LEMMA has particular strengths in (i) language-level extensibility, allowing model-based reification of architectural patterns; (ii) model processing, by bundling sophisticated code generators and static quality analyzers; and (iii) versatility, making LEMMA applicable in microservice development, operation, architecture reconstruction, and quality assessment.
Verstehen im Störschall mit räumlich getrennten Signalquellen und Richtungshören mit Sprachstimuli
Authors: Buth Svenja , Baljić Izet , Mewes Alexander , Hey Matthias 
Published: March 2024

Zusammenfassung
Hintergrund
Binaurales Hören ermöglicht das bessere Sprachverstehen in geräuschvollen Umgebungen und stellt eine Voraussetzung für die akustische Raumorientierung dar. Deshalb soll im Rahmen dieser Studie das Sprachverstehen im Störschall bei separierten Signalquellen und das Richtungshören untersucht werden. Ziel war es dabei, Kennwerte und Reproduzierbarkeiten für zwei ausgewählte Testverfahren, welche für die Beschreibung der beiden genannten Aspekte des binauralen Hörens als geeignet scheinen, zu erheben.

Methode
Bei 55 normalhörenden Erwachsenen wurden die Sprachverständlichkeitsschwellen im Störschall („speech reception thresholds“ [SRT]) und die Test-Retest-Reliabilität bei räumlich getrennten Signalquellen im 45°- und 90°-Winkel für den Oldenburger Satztest erhoben. Die Untersuchung des Richtungshörens erfolgte für den Halb- und Vollkreis (7 und 12 äquidistante Lautsprecher).

Ergebnisse
Es wurden SRT (S−45N45: −14,1 dB SNR, S45N−45: −16,4 dB SNR, S0N90: −13,1 dB SNR, S0N−90: −13,4 dB SNR) und die Test-Retest-Reliabilität (4 bis 6 dB SNR) für das Sprachverstehen im Störschall bei separierten Schallquellen erhoben. Der prozedurale Lerneffekt konnte erst bei Einsatz von 120 Trainingssätzen minimiert werden. Es wurde eine signifikant niedrigere SRT für die Prüfsituation des rechten Ohrs im Vergleich zum linken ermittelt. Für das Richtungshören im Halbkreis konnten RMS-Werte von (1,9°) und für den Vollkreis von (11,1°) erhoben werden. Hierbei zeigten sich in der Wiederholungsmessung des Vollkreises bessere Ergebnisse.

Schlussfolgerung
Beim Einsatz des Oldenburger Satztests im Störschall mit separierten Signalquellen besteht die Notwendigkeit eines ausgedehnten Trainings mit mehr als 120 Sätzen, um den prozeduralen Lerneffekt zu minimieren. Es sind seitenspezifische SRT-Werte erforderlich, welche vermutlich durch den Right-Ear-Advantage-Effekt bedingt sind. Für die Durchführung des Richtungshörens im Vollkreis wird ein Training empfohlen.
On the feasibility and the impact resistance of a 3D cross-based fractal produced by powder bed fusion additive manufacturing
Authors: Viccica Marco , Serra Gabriel Ferreira , de Sousa Ricardo Alves , Galati Manuela 
Published: March 2024

AbstractDesigners have been fascinated by exploring new geometries made by high-performance structures. In more specific terms, biological systems have always been proven to be characterised by sophisticated structures with adapting properties to nature challenges. Insightful analyses have shown how these natural structures are dominated by characteristics such as high energy absorption and elevated strength-weight proportion. Fractal geometries are examples of bio-inspired mathematical objects whose complex 3D structures can be obtained only by advanced manufacturing systems, such as additive manufacturing (AM). This study investigates the feasibility and energy absorption properties of a novel fractal structure based on a 3D Greek cross (3D-CFS). The structure was designed with different volume fractions and produced by powder bed fusion (PBF) AM processes in polyamide (PA12) and thermoplastic polyurethane (TPU). The 3D-CFS properties are investigated under quasi-static and dynamic compression tests. The analysis revealed that for certain geometrical parameters, the manufacturing of the structures is constrained by the sintered powder entrapped in the structure. However, in the case of powder-free structures, the results showed a high impact resistance and cushioning capability. Overall, in terms of specific energy absorption (SEA), the TPU structures showed values between 2.5 and 3.5 kJ/kg, while PA12 ones are between 7.5 and 17.4 kJ/kg, making the 3D-CFS structure compatible with personal protective equipment (PPE) applications. Compared to the literature data on cellular structures made by AM, 3D-CFS performs considerably better. Also, PA12 3D-CFS is better, with a SEA value up to 170% higher than that of a typical material employed for head PPE (e.g. EPS-60 SEA equal to 2.76 kJ/kg). In contrast, TPU 3D-CFS looks more promising in the case of multiple impact conditions.