bluuebunny/crossref_metadata_2025_split huggingface dataset:
Application of 2D EXSY and qNMR Spectroscopy for Diastereomeric Excess Determination Following Chiral Resolution of β‐Lactams
Authors: McLoughlin Eavan C. , O'Brien John E. , Trujillo Cristina , Meegan Mary J. , O'Boyle Niamh M. 
Published: July 2022

AbstractTrans‐β‐lactam isomers have garnered much attention as anti‐cancer microtubule targeting agents. Currently available synthetic methods are available for the preparation of enantiopure β‐lactams and favour isomericcis/transβ‐lactam mixtures. Indirect chiral resolution offers the opportunity for isolation of exclusively enantiopuretrans‐β‐lactams. In this study, liquid chromatography chiral resolution of β‐lactams derivatized as diastereomer mixtures with a panel ofN‐protected amino acids is explored, whereN‐(Boc)‐L‐proline served as the optimal chiral derivatising reagent. High‐performance liquid chromatography failed to adequately determine diastereomeric excess (de) of resolved diastereomers. Variable temperature,1H NMR and 2D EXSY spectroscopic analyses of proline‐derivatised diastereomers were successfully employed to characterise equilibrating rotamers of resolved diastereomers and determine theirde. Integration of resolved resonances corresponding to H3and H4of the β‐lactam ring served as a quantitative qNMR tool for the calculation ofdefollowing resolution.
Novel methods for pregnancy drug safety surveillance in the FDA Sentinel System
Authors: Suarez Elizabeth A. , Nguyen Michael , Zhang Di , Zhao Yueqin , Stojanovic Danijela , Munoz Monica , Liedtka Jane , Anderson Abby , Liu Wei , Dashevsky Inna , Cole David , DeLuccia Sandra , Menzin Talia , Noble Jennifer , Maro Judith C. 
Published: July 2022

AbstractPurposeIt is a priority of the US Food and Drug Administration (FDA) to monitor the safety of medications used during pregnancy. Pregnancy exposure registries and cohort studies utilizing electronic health record data are primary sources of information but are limited by small sample sizes and limited outcome assessment. TreeScan™, a statistical data mining tool, can be applied within the FDA Sentinel System to simultaneously identify multiple potential adverse neonatal and infant outcomes after maternal medication exposure.MethodsWe implemented TreeScan using the Sentinel analytic tools in a cohort of linked live birth deliveries and infants nested in the IBM MarketScan® Research Database. As a case study, we compared first trimester fluoroquinolone use and cephalosporin use. We used the Bernoulli and Poisson TreeScan statistics with compatible propensity score‐based study designs for confounding control (matching and stratification) and used multiple propensity score models with various strategies for confounding control to inform best practices. We developed a hierarchical outcome tree including major congenital malformations and outcomes of gestational length and birth weight.ResultsA total of 1791 fluoroquinolone‐exposed and 8739 cephalosporin‐exposed mother‐infant pairs were eligible for analysis. Both TreeScan analysis methods resulted in single alerts that were deemed to be due to uncontrolled confounding or otherwise not warranting follow‐up.ConclusionsIn this implementation of TreeScan using Sentinel analytic tools, we did not observe any new safety signals for fluoroquinolone use in the first trimester. TreeScan, with tailored or high‐dimensional propensity scores for confounding control, is a valuable tool in addition to current safety surveillance methods for medications used during pregnancy.
High‐temperature mass spectrometric study of thermodynamic properties in the TiO2–Al2O3–SiO2 system and modeling
Authors: Stolyarova Valentina L. , Vorozhtcov Viktor A. , Shemchuk Daria V. , Shilov Andrey L. , Lopatin Sergey I. , Almjashev Vyacheslav I. , Shuvaeva Elena B. , Kirillova Svetlana A. 
Published: July 2022

RationaleThe TiO2–Al2O3–SiO2 system is the base for various glass–ceramic materials, which have great practical value for a large number of modern technologies. Many TiO2–Al2O3–SiO2 materials are synthesized or applied at high temperatures, which justifies the relevance of the present study.MethodsThe samples in the TiO2–Al2O3–SiO2 system were synthesized using the method of induction melting in a cold crucible. The thermodynamic properties of the TiO2–Al2O3–SiO2 system were studied using the Knudsen effusion mass spectrometric method. The derived thermodynamic functions were optimized within the generalized lattice theory of associated solutions (GLTAS) approach and compared with the results of calculation using the semiempirical Kohler, Muggianu, Toop, Redlich–Kister, and Wilson methods based on the corresponding data in the binary systems.ResultsThe SiO2 selective vaporization from the samples under study was shown at temperatures above 1940 K. The thermodynamic properties in the TiO2–Al2O3–SiO2 system, including the TiO2–SiO2 system, were obtained in the temperature range 1965–2012 K and were optimized using GLTAS to obtain the consistent concentration dependences of the component activities and excess Gibbs energies.ConclusionsPositive deviations from the ideal behavior were observed in the TiO2–Al2O3–SiO2 system at high temperatures. Comparison of these values with the results of the modeling based on the GLTAS approach allowed the recommendations regarding the optimal semiempirical methods for the excess Gibbs energy calculation in different concentration ranges to be made.
3D‐Printed Möbius Microring Lasers: Topology Engineering in Photonic Microstructures
Authors: Lin Xianqing , Zhou Wu , Liu Yingying , Shu Fang‐Jie , Zou Chang‐Ling , Dong Chunhua , Wei Cong , Dong Haiyun , Zhang Chuang , Yao Jiannian , Zhao Yong Sheng 
Published: July 2022

AbstractManipulating photons in artificially structured materials is highly desired in modern photonic technology. Nontrivial topological structures are rapidly emerging as a state‐of‐art platform for achieving unprecedented fascinating phenomena of photon manipulation. However, the current studies mainly focus on planar structures, and the fabrication of photonic microstructures with specific topological geometric features still remains a great challenge. Extending the topological photonics to 3D microarchitectures is expected to enrich the photon manipulation capabilities and further advance the topological photonic devices. Here, a femtosecond laser direct writing technique is employed to fabricate 3D topological Möbius microring resonators from dye‐doped polymer. The high‐quality‐factor Möbius microring resonator supports a unique spin‐orbit coupled lasing at very low threshold. Due to the spin‐orbit coupling induced geometric/Berry phase, the Möbius microrings, in striking contrast with ordinary microrings, output laser signals with all polarization states. The manipulation of miniaturized coherent light sources in the fabricated Möbius microrings represents a significant step forward toward 3D topological photonics that offers a novel design philosophy for functional photonic and optoelectronic devices.
Fully‐Exposed Pd Cluster Catalyst: An Excellent Catalytic Antibacterial Nanomaterial
Authors: Meng Fanchi , Qin Xuetao , Yang Lini , Huang Fei , Diao Jiangyong , Cai Xiangbin , Zhang Di , Li Ling , Zhu Pengbo , Peng Mi , Wang Ning , Xiao Dequan , Xia Lixin , Liu Hongyang , Ma Ding 
Published: July 2022

AbstractExploring antibacterial nanomaterials with excellent catalytic antibacterial properties has always been a hot research topic. However, the construction of nanomaterials with robust antibacterial activity at the atomic level remains a great challenge. Here a fully‐exposed Pd cluster atomically‐dispersed on nanodiamond‐graphene (Pdn/ND@G) with excellent catalytic antibacterial properties is reported. The fully‐exposed Pd cluster nanozyme provides atomically‐dispersed Pd cluster sites that facilitate the activation of oxygen. Notably, the oxidase‐like catalytic performance of the fully‐exposed Pd cluster nanozyme is much higher than that of Pd single‐atom oxidase mimic, Pd nanoparticles oxidase mimic and even the previously reported palladium‐based oxidase mimics. Under the density functional theory (DFT) calculations, the Pd cluster sites can efficiently catalyze the decomposition of oxygen to generate reactive oxygen species, resulting in strong antibacterial properties. This research provides a valuable insight to the design of novel oxidase mimic and antibacterial nanomaterial.
Atomic‐Level Pt Electrocatalyst Synthesized via Iced Photochemical Method for Hydrogen Evolution Reaction with High Efficiency
Authors: Sun Zhiyi , Yang Yuqi , Fang Chaohe , Yao Yinchao , Qin Fengjuan , Gu Hongfei , Liu Qingqing , Xu Wenjing , Tang Hao , Jiang Zheng , Ge Binghui , Chen Wenxing , Chen Zhuo 
Published: July 2022

AbstractIn heterogeneous catalysis, metal particle morphology and size can influence markedly the activity. It is of great significance to rationally design and control the synthesis of Pt at the atomic level to demonstrate the structure‐activity relationship toward electrocatalysis. Herein, a powerful strategy is reported to synthesize graphene‐supported platinum‐based electrocatalyst, that is, nanocatalysts with controllable size can be prepared by iced photochemical method, including single atoms (Pt‐SA@HG), nanoclusters (Pt‐Clu@HG), and nanocrystalline (Pt‐Nc@HG). The Pt‐SA@HG exhibits unexpected electrocatalytic hydrogen evolution reaction (HER) performances with 13 mV overpotential at 10 mA cm−2 current densities which surpass Pt‐Clu@HG and Pt‐Nc@HG. The in situ X‐ray absorption fine structure spectroscopy (XAFS) and density functional theory (DFT) calculations determine the Pt‐C3 active site is linchpin to the excellent HER performance of Pt‐SA@HG. Compared with the traditional Pt‐Nx coordination structure, the pure carbon coordinated Pt‐C3 site is more favorable for HER. This work opens up a new way to adjust the metal particle size and catalytic performance of graphene at a multiscale level.
Performance testing as a service using cloud computing environment: A survey
Authors: Ali Amira , Maghawry Huda Amin , Badr Nagwa 
Published: July 2022

AbstractCloud testing is gaining much attention in both academia and industry as an emerging concept in the field of software testing. Cloud testing implies leveraging the resources of the cloud computing environment to overcome deficiencies of the traditional testing approaches. As a result, testing‐as‐a‐service (TaaS) is introduced as a service model that conducts all testing activities in a fully automated manner using cloud‐based resources. Performance testing is a type of software testing that validates the performance characteristics of the application under test (AUT) when subjected to different workloads during its operation. Performance characteristics include throughput, response time, and resource utilization of the AUT under a certain workload. This paper focuses on reviewing the literature related to the provision of performance testing as a service (P‐TaaS). In this study, we survey the previous work related to cloud‐based performance testing. We show the strengths and weaknesses of the current research. Besides, we compare the P‐TaaS with the traditional performance testing methodologies. A detailed discussion of the benefits and challenges of P‐TaaS is introduced along with identifying the research gaps and the future directions that can be adopted.
Key challenges in security of IoT devices and securing them with the blockchain technology
Authors: Bryant Blake , Saiedian Hossein 
Published: July 2022

AbstractInternet of Things (IoT) data processing enables rapid access to large volumes of data with the possibility of improving service‐oriented business models. As such, the rapid adoption of IoT devices has resulted in a large number of low‐powered devices integrating into traditional communication networks and influencing practically all assets of everyday life. However, the integration of IoT devices into traditional networks comes at a price, often in the form of added security challenges or administrative complexity. Some of these challenges may be addressed by leveraging technology developed from an unlikely source, crypto currencies. Crypto currencies introduced the notion of a blockchain, which is comprised of several underlying technologies that may be combined with IoT protocols to enable secure mechanisms for reaping the benefits of IoT devices. This paper introduces key challenges in securing IoT devices as well as important components of blockchain technology that may contain the keys to addressing these challenges. Emerging IoT security solutions are identified and evaluated based on their assessed effectiveness.
Development of high strength mortar by utilizing glycoluril‐formaldehyde as an additive
Authors: SKM Pothinathan , Muthiah Muthukannan , Narayanan Selvapalam , Gnanaraj Chirshtopher 
Published: July 2022

AbstractPolymer cement mortar/concrete with enhanced mechanical strength could be an asset in the construction process as it improves concrete with desirable functionality. With few merits and demerits, several synthetic polymers are available in local markets such as epoxy, latex, urea‐formaldehyde, and other resins to enhance the strength of concrete. In this paper, we decided to explore glycoluril with cement to create a new type of polymer modified mortar/concrete. Glycoluril remains unrevealed in mortar/concrete study along with the strength analysis and it is expected to create a new avenue in concrete materials together with formaldehyde since this polymer allows incredible quantum of strength to the concrete under various combination of glycoluril and formaldehyde. This new polymeric material is presumed to develop mortar/concrete materials with higher strength in the future.
A Review on Electrode Materials of Fast‐Charging Lithium‐Ion Batteries
Authors: Zhang Zhen , Zhao Decheng , Xu Yuanyuan , Liu Shupei , Xu Xiangyu , Zhou Jian , Gao Fei , Tang Hao , Wang Zhoulu , Wu Yutong , Liu Xiang , Zhang Yi 
Published: July 2022

AbstractIn recent years, the driving range of electric vehicles (EVs) has been dramatically improved. But the large‐scale adoption of EVs still is hindered by long charging time. The high‐energy LIBs are unable to be safely fast‐charged due to their electrode materials with unsatisfactory rate performance. Thus it is necessary to summarize the properties of cathode and anode materials of fast‐charging LIBs. In this review, we summarize the background, the fundamentals, electrode materials and future development of fast‐charging LIBs. First, we introduce the research background and the physicochemical basics for fast‐charging LIBs. Second, typical cathode materials of LIBs and the method to enhancing their fast‐charging properties are discussed. Third, the anode materials of LIBs and the strategies for improving their fast‐charging performance are analyzed. Finally, the future development of the cathode materials in fast‐charging LIBs is prospected.
Evaluation of protective effects of quercetin against cypermethrin‐induced lung toxicity in rats via oxidative stress, inflammation, apoptosis, autophagy, and endoplasmic reticulum stress pathway
Authors: Ileriturk Mustafa , Kandemir Ozge , Kandemir Fatih Mehmet 
Published: July 2022

AbstractCypermethrin (CYP), a type II synthetic pyrethroid, is the most widely used insecticide worldwide. Inhalation of it may cause side effects. This study is aimed to examine potential protection of quercetin (QUE) which is a well‐known antioxidant in CYP‐induced lung toxicity. Accordingly, 35 Spraque Dawley male rats were divided into five equal groups as follows: I‐Control group, II‐QUE group (50 mg/kg/b.w. QUE), III‐CYP group (25 mg/kg/b.w. CYP), IV‐CYP + QUE 25 (25 mg/kg/b.w. CYP + 25 mg/kg/b.w. QUE), V‐CYP + QUE (25 mg/kg/b.w. CYP + 50 mg/kg/b.w. QUE) were treated with oral gavage throughout 28 days. CYP intoxication was associated with increased malondialdehyde level while glutathione concentration, activities of glutathione peroxidase, superoxide dismutase, and catalase reduced. CYP adminisitration caused of apoptosis in the lung by up‐regulating caspase‐3 and Bax levels and down‐regulating Bcl‐2. CYP also caused of endoplasmic reticulum (ER) stress by increasing mRNA transcript levels of PERK, IRE1, ATF6, and GRP78. Additionally, it was observed that CYP administration activated IL‐6/JAK2/STAT3/MAPK14 signaling pathway and levels of IL‐1β, NF‐κB, TNF‐α, and iNOS in the lung tissue. Therefore, it was determined that CYP administration triggered autophagy by upregulating LC3A and LC3B mRNA transcript levels. Moreover, the protein levels of NF‐κB, caspase‐3, Bax, Bcl‐2, and cytochorme‐c were examined by Western blot analysis. However, co‐treatment with QUE at a dose of 25 and 50 mg/kg considerably protective oxidative stress, inflammation, apoptosis, ER stress, autophagy, and IL‐6/JAK2/STAT3/MAPK14 signaling pathway in lung tissue. Overall, the findings of this study suggest that lung damage associated with CYP toxicity could be protected by QUE administration.
Determination of reference intervals for nonesterified fatty acids in the blood serum of healthy dogs
Authors: Doll Sophie‐Charlotte K. , Haimerl Peggy , Bartel Alexander , Arlt Sebastian P. 
Published: July 2022

AbstractBackgroundNonesterified fatty acids (NEFAs) are an important energy substrate in mammals. Measurement of the NEFA concentration in blood serum is common practice and enables reliable detection of a negative energy balance in several species. This parameter can be used to detect subclinical metabolic diseases or to optimise feeding to prevent severe negative energy balance. Since no reference values for dogs have been published, the aim of this study was to establish such values.MethodsBlood serum from 85 healthy dogs was examined with a multiparameter clinical chemistry analyser. Given that NEFA values are not usually normally distributed, reference intervals (RIs) were calculated nonparametrically using bootstrapping (5000 replicates) for the 90% confidence intervals.ResultsThe examined cohort had a median age of 62.16 months (2–180 months) and a median weight of 19.2 kg (3.0–55.0 kg) and comprised 27 (31.8%) males and 58 (68.2%) females, with 32 (37.6%) neutered or spayed. The fasting time was 5.9 h (range 0–23 h). The tested confounders age, sex, neuter status, bodyweight and body condition score did not significantly affect the NEFA concentrations.ConclusionsThe NEFA RI for dogs in this study was 0.2–1.47 mmol/L. The results may be used to adjust food composition and amount in healthy dogs or to detect metabolic disorders. Further research on NEFA metabolism in dogs maintained in standardised conditions and in specific nutritional situations or with particular diseases is warranted.
Source identification and apportionment of the nitrogen in groundwater based on isotope methods in the Beilin region of Suihua basin, northeastern China
Authors: Du Shanghai , Meng Lingjun , Zhang Lijie , Liu Yingjie 
Published: July 2022

AbstractMulti‐isotope method was used to analyze the migration and transformation characteristics of nitrogen in groundwater in the center of a typical confined water basin, and a simplified isotope mixing model was established to quantify the contribution of potential nitrate sources in the center of the basin. Based on the water quality monitoring results, the contour map of nitrate concentration in groundwater in the center of the basin was drawn. The results showed that the nitrate concentration in groundwater in the center of the basin increased gradually from upstream to downstream. The high value area of nitrate concentration in phreatic water is mainly affected by agricultural activities and infiltration of sewage discharge from upstream urban areas. The high value area of nitrate concentration in confined water is mainly due to the water level depression funnel caused by large exploitation of confined water. The quantitative results of N‐O isotope mixing model for potential nitrate sources show that the main recharge sources of groundwater in the center of the basin are atmospheric precipitation, agricultural irrigation water, and the lateral inflow of upstream groundwater. Agricultural irrigation water has the highest contribution rate of 67.01%. The main recharge sources of confined aquifer in the center of the basin are phreatic water leakage and lateral inflow of upstream confined water. The contribution rate of upstream confined water is between 45.55% and 56.35%, which is basically maintained at about 50%. Compared with the calculation results of D‐O isotope mixing model, the accuracy of the established N‐O isotope mixing model meets the basic requirements. The results of this study can provide technical reference and theoretical support for the identification and quantitative research of potential nitrate sources in groundwater under the same type of hydrogeological conditions.Practitioner points

Multiple isotope fingerprint comparison to identify nitrate source contribution ratio.
Migration and transformation of nitrogen in the center of a typical confined water basin
Simplified the traditional isotope mixing model to quickly quantify the source of contamination.
The use of infrared thermography to noninvasively measure the surface temperature of polar bears during bouts of social play
Authors: Bissonnette Paige B. , Waterman Jane M. , Petersen Stephen D. 
Published: July 2022

AbstractInfrared thermography or thermal imagery is a noninvasive tool that can be used to measure the temperature of surfaces. Typically, thermal imagery is used for construction or military purposes but is increasingly used as a noninvasive tool in wildlife studies. We investigated the use of thermal imagery to measure surface temperature changes as a proxy for energetic expenditure. We measured the surface temperature of polar bear (Ursus maritimus) eyes, while immobilized, to determine whether the eye is a thermal window that can accurately indicate internal temperature. We found a significant difference (2.68 ± 0.41°C) between the surface temperature of the eye measured with thermal imagery and the internal rectal temperature. Additionally, we measured surface temperature changes in polar bears after bouts of social play as a proxy for energy expenditure. Mean temperature of the eye increased by 1.34 ± 0.43°C after social play, indicating that this activity increased energy expenditure. During the fasting season, polar bears rely on fat stores, and any energy expenditure beyond what is required to travel may be costly to their survival, particularly in years of low resource availability. We conclude that thermal imagery is a useful tool to noninvasively investigate the energetics of social play.
Open, Flexible, and Serving Others: Meeting Needs during a Pandemic and beyond
Authors: Dennen Vanessa , Bong Jiyae 
Published: July 2022

AbstractIn the early days of the COVID-19 pandemic when in-person courses were switching to emergency remote learning formats, even students online needed flexibility. This case study describes how a graduate-level online class on open learning and open educational resources (OER) was redesigned to both allow students to apply their course-related knowledge and skills in the service of others and accommodate students whose other life responsibilities had changed. Findings show that these online students experienced great stress during Spring 2020, and many had increased job duties related to the shift to remote learning. These students appreciated the flexible redesign and used it as an opportunity to help integrate OER in their own remote teaching and assist others to do the same. They provided their colleagues and the field at large with educational resources about finding, using, creating, and sharing OER, all while meeting course objectives. Even students who were not employed as educators or instructional designers embraced the opportunity to be helpers and deploy their new knowledge and skills. Student learning outcomes were assessed using reflective portfolios, and course objectives were met whether students followed the original course plan or took advantage of the course redesign.