bluuebunny/crossref_metadata_2025_split huggingface dataset:
UPLC‐Q‐TOF‐MS and NMR identification of structurally different A‐type procyanidins from peanut skin and their inhibitory effect on acrylamide
Authors: Zhao Li , Yan Fangfang , Lu Qun , Tang Cuie , Wang Xiaohong , Liu Rui 
Published: June 2022

AbstractBACKGROUNDFlavan‐3‐ol polyphenols have been shown to have great advantages in inhibiting acrylamide formation. However, flavan‐3‐ol polyphenols have structures that vary significantly, and existing research has been focused mainly on the effects of B‐type procyanidins and structural units of procyanidins. This study aims to separate structurally different A‐type procyanidins from peanut skin and compare their inhibitory effects on acrylamide in an asparagine‐glucose simulation system.RESULTSFive compounds were separated and identified from peanut skin, including epicatechin‐(2β → O → 7, 4β → 8)‐ent‐epicatechin, epicatechin‐(2β → O → 7, 4β → 8)‐epicatechin, epicatechin‐(2β → O → 7, 4β → 8)‐epicatechin‐(4β → 6)‐catechin, epicatechin‐(2β → O → 7, 4β → 8)‐epicatechin‐(4β → 8)‐catechin, and epicatechin‐(4β → 6)‐epicatechin‐(4β → 8, 2β → O → 7)‐catechin. All the procyanidins could reduce the acrylamide content within a certain range of concentrations. The highest inhibition rates followed the order of compound 5 (A‐type trimer) > compound 1 (A‐type dimer) > compound 2 (A‐type dimer) > compound 3 (A‐type trimer) > compound 4 (A‐type trimer). Comparison analysis showed that structurally different A‐type procyanidins have various inhibitory effects on acrylamide production, which may be related to their spatial configuration and bond connection mode.CONCLUSIONOverall, our findings help us to gain a better understanding of the relationship between the structure of procyanidins and their inhibitory effects on acrylamide, particularly the inhibitory effect of A‐type. There are potential practical implications if people use A‐type procyanidins as acrylamide inhibitors in hot processed foods in the future. © 2022 Society of Chemical Industry.
Degradation of malathion and carbosulfan by ozone water and analysis of their by‐products
Authors: Wang Shan , Li Chen , Wang Jiayi , Wu Zhaohui , Bai Bing , Tian Jinlong , Wu Zhaoxia 
Published: June 2022

AbstractBACKGROUNDTreatment by ozone water is an emerging technology for the degradation of pesticide residues in vegetables. The ozone dissolved in water generates hydroxyl radicals (·OH), which are highly effective in decomposing organic substances, such as malathion and carbosulfan.RESULTSWe found that washing pak choi with 2.0 mg L−1 ozone water for 30 min resulted in 58.3% and 38.2% degradation of the malathion and carbosulfan contents respectively, and the degradation rates of these pure pesticides were 83.0% and 66.3% respectively. In addition, the ‘first + first’‐order reaction kinetic model was found to predict the trend in the pesticide content during ozone water treatment. Based on investigations by gas chromatography–mass spectrometry combined with the structures of the pesticides, the by‐products generated were identified. More specifically, the ozonation‐based degradation of carbosulfan generated carbofuran and benzofuranol, whereas malathion produced succinic acid and phosphoric acid. Although some new harmful compounds were formed during degradation of the parent pesticides, these were only present in trace quantities and were transient intermediates that eventually disappeared during the reaction.CONCLUSIONOur results, therefore, indicate that ozone water treatment technology for pesticide residue degradation is worthy of popularization and application. © 2022 Society of Chemical Industry.
Computer‐assisted in vitro reconstitution of purine degradation pathway to lower the purine content in food
Authors: Shi Ping , Zhang Ran , Liu Chen‐Xing , Wu Shun‐Xin , Pei Xiao‐Dong , Jiang Yi , Liu Xiao‐Ling , Wang Cheng‐Hua 
Published: June 2022

AbstractBACKGROUNDWith the increasing prevalence of gout and its etiological hyperuricemia, dietary control of gout based on low‐purine food according to patients' eating habits is becoming a better choice compared to the existing drug treatment such as allopurinol with notorious side effects. Reconstructing the purine metabolic pathway in vitro to degrade purine substances in food into natural functional allantoin appears to be an innovative method for preparing nutritious and healthy food of low purine content. The present study reports a computer‐assisted in vitro reconstruction of four purinolytic enzymes metabolizing adenosine into allantoin to reduce purine content in food for personalized dietary control of hyperuricemia and gout.RESULTSUnder the optimum reaction conditions of 40 °C and pH 7, 0.1 U of enzymes and 0.5 mmol L−1 adenosine determined by an orthogonal test design, 16 different enzyme complexes were experimentally tested. The tested enzyme composition and allantoin production values were used as input and output to build a three‐layer back propagation artificial neural network (BP‐ANN) model, which was further optimized by a genetic algorithm (GA). The optimum enzyme complex predicted by the GA‐BP‐ANN model produced 248.08±7.832 μmol L−1 allantoin, which was 19.9% higher than equimolar mixture of enzymes, and also more efficiently lowered purine contents in beer, as well as beef and yeast extracts.CONCLUSIONThis is the first in vitro reconstitution of complete purine metabolic pathway by combining ANN and GA technologies, with successful application with respect to lowering the purine content in food, indicating a promising application of computer‐assisted in vitro reconstitution of purinolytic pathway in low‐purine food to prevent hyperuricemia and gout. © 2022 Society of Chemical Industry.
Pecan plantation age influences the structures, ecological networks, and functions of soil microbial communities
Authors: Liu Junping , Tang Yujie , Bao Jiashu , Wang Hankun , Peng Fangren , Chen Mengyun , Tan Pengpeng 
Published: June 2022

AbstractUnderstanding the changes in microbial communities with increasing plantation age will benefit the maintenance of forest health and productivity and the sustainable development of forest ecosystems. It was not clear before this study whether the microbial communities of pecan (Carya illinoinensis) plantations would be affected by their age. Based on MiSeq sequencing, we studied the effects of pecan age on microbial communities in rhizosphere and bulk soils of pecan plantations for the first time. The results showed that the bacterial alpha diversity of bulk soil increased significantly with plantation age (p < 0.05), while fungal alpha diversity was less influenced by pecan age in both rhizosphere soil and bulk soil. Pecan age significantly influenced bacterial and fungal community structure in both rhizosphere soil and bulk soil (p < 0.01). The fungal community composition was significantly altered by pecan age as reflected by the increase (22% in bulk soil and 18.4% in rhizosphere soil) and decrease (25.4% in bulk soil and 22.7% in rhizosphere soil) in the relative abundances of Basidiomycetes and Ascomycota, respectively. The pH value and available phosphorus (AP) content drove microbial community structure and composition. The bacterial network was more complex than the fungal network, and simpler and more stable microbial network structures occurred in the rhizosphere soil than in the bulk soil. With increasing plantation age, the risk from plant pathogenic fungi increased, and the functional profile of the microbial community shifted from the nitrogen cycle to carbon utilization.
Mechanistic insights into the key marine dimethylsulfoniopropionate synthesis enzyme DsyB/DSYB
Authors: Li Chun‐Yang , Crack Jason C. , Newton‐Payne Simone , Murphy Andrew R. J. , Chen Xiu‐Lan , Pinchbeck Benjamin J. , Zhou Shun , Williams Beth T. , Peng Ming , Zhang Xiao‐Hua , Chen Yin , Le Brun Nick E. , Todd Jonathan D. , Zhang Yu‐Zhong 
Published: June 2022

AbstractMarine algae and bacteria produce approximately eight billion tonnes of the organosulfur molecule dimethylsulfoniopropionate (DMSP) in Earth's surface oceans annually. DMSP is an antistress compound and, once released into the environment, a major nutrient, signaling molecule, and source of climate‐active gases. The methionine transamination pathway for DMSP synthesis is used by most known DMSP‐producing algae and bacteria. The S‐directed S‐adenosylmethionine (SAM)‐dependent 4‐methylthio‐2‐hydroxybutyrate (MTHB) S‐methyltransferase, encoded by the dsyB/DSYB gene, is the key enzyme of this pathway, generating S‐adenosylhomocysteine (SAH) and 4‐dimethylsulfonio‐2‐hydroxybutyrate (DMSHB). DsyB/DSYB, present in most haptophyte and dinoflagellate algae with the highest known intracellular DMSP concentrations, is shown to be far more abundant and transcribed in marine environments than any other known S‐methyltransferase gene in DMSP synthesis pathways. Furthermore, we demonstrate in vitro activity of the bacterial DsyB enzyme from Nisaea denitrificans and provide its crystal structure in complex with SAM and SAH‐MTHB, which together provide the first important mechanistic insights into a DMSP synthesis enzyme. Structural and mutational analyses imply that DsyB adopts a proximity and desolvation mechanism for the methyl transfer reaction. Sequence analysis suggests that this mechanism may be common to all bacterial DsyB enzymes and also, importantly, eukaryotic DSYB enzymes from e.g., algae that are the major DMSP producers in Earth's surface oceans.
Preconditioned least‐squares Petrov–Galerkin reduced order models
Authors: Lindsay Payton , Fike Jeffrey , Tezaur Irina , Carlberg Kevin 
Published: June 2022

AbstractIn this article, we introduce a methodology for improving the accuracy and efficiency of reduced order models (ROMs) constructed using the least‐squares Petrov–Galerkin (LSPG) projection method through the introduction of preconditioning. Unlike prior related work, which focuses on preconditioning the linear systems arising within the ROM numerical solution procedure to improve linear solver performance, our approach leverages a preconditioning matrix directly within the minimization problem underlying the LSPG formulation. Applying preconditioning in this way has the potential to improve ROM accuracy for several reasons. First, preconditioning the LSPG formulation changes the norm defining the residual minimization, which can improve the residual‐based stability constant bounding the ROM solution's error. The incorporation of a preconditioner into the LSPG formulation can have the additional effect of scaling the components of the residual being minimized to make them roughly of the same magnitude, which can be beneficial when applying the LSPG method to problems with disparate scales (e.g., dimensional equations, multi‐physics problems). Importantly, we demonstrate that an “ideal preconditioned” LSPG ROM (a ROM in which the preconditioner is the inverse of the Jacobian of its corresponding full order model) emulates projection of the full order model solution increment onto the reduced basis. This quantity defines a lower bound on the error of a ROM solution for a given reduced basis. By designing preconditioners that approximate the Jacobian inverse—as is common in designing preconditioners for solving linear systems—it is possible to obtain a ROM whose error approaches this lower bound. The proposed approach is evaluated on several mechanical and thermo‐mechanical problems implemented within the Albany HPC code and run in the predictive regime, with prediction across material parameter space. We demonstrate numerically that the introduction of simple Jacobi, Gauss‐Seidel, and ILU preconditioners into the proper orthogonal decomposition/LSPG formulation reduces significantly the ROM solution error, the reduced Jacobian condition number, the number of nonlinear iterations required to reach convergence, and the wall time (thereby improving efficiency). Moreover, our numerical results reveal that the introduction of preconditioning can deliver a robust and accurate solution for test cases in which the unpreconditioned LSPG method fails to converge.
Can service providing NGOs build democracy? Five contingent features
Authors: Herrold Catherine E. , AbouAssi Khaldoun 
Published: June 2022

AbstractThis article studies the role of service providing NGOs in the Middle East in promoting democracy. Challenging the assumption that service providing NGOs are apolitical, the authors argue that service providing NGOs play important roles in promoting democracy. They do so by serving as public arenas, or spaces in which members and beneficiaries practice democratic habits such as discussion and debate, collective problem solving, free expression, rights claiming, and the like—all of which contribute to the cultivation of a participatory form of democracy. Drawing upon existing literature, interviews, and participant observation of NGOs in Egypt, Lebanon, and Palestine, the authors argue that five features shape the role of service providing NGOs in promoting democracy. These include: (1) organizational readiness, or the organization's embeddedness in its beneficiary community and its organizational capacity; (2) organizational governance, or organization's commitment to participatory representation and transparency; (3) the nature of service an organization provides; (4) an NGOs' collaboration with other NGOs and the government; and (5) donor risk tolerance. The article's analysis contributes to our understanding of the varied, and often overlooked, roles of service providing NGOs, advancing the literature on NGO‐state relations, NGO‐donor relations, and democracy promotion.
Effect of surface modification of SiO2 particles on the interfacial and mechanical properties of PBS composites
Authors: Hou Hongbo , Pu Zejun , Wang Xu , Zhu Rongli , Li Xianyong , Zhong Jiachun 
Published: June 2022

AbstractIn this study, WPU@SiO2 nanoparticles were obtained by grafting waterborne polyurethane (WPU) on the surface of silicon dioxide (SiO2). Then, WPU@SiO2 nanoparticles were introduced into the matrix of polybutylene succinate (PBS) to prepare a series of PBS/WPU@SiO2 composites. The dispersibility and interfacial compatibility of filler and matrix can be improved obviously by grafting a layer of WPU onto the surface of SiO2 nanoparticles. The FTIR and TGA results showed that WPU was successfully grafted onto the surface of SiO2. According to polarizing microscope images, it is clear that the size of the pure PBS crystals is much larger than that of the PBS/WPU@SiO2, and a large number of crystals are evenly distributed in the PBS/WPU@SiO2 composite. In addition, DSC and TGA results indicated that PBS/WPU@SiO2 composite films show excellent thermal properties. Meanwhile, the initial thermal decomposition temperature of PBS/WPU@SiO2 composite films is about 366–374°C. For the 10 wt% WPU@SiO2 reinforced PBS‐based composite films, the tensile strength reached the ultimate value (38.49 MPa), which is 32.04% higher than that of pure PBS. Based on its excellent mechanical and thermal properties, the PBS/WPU@SiO2 composites have a broad application prospect in the field of biodegradable materials.
Free volume expansion in some polybutadiene–acrylonitrile rubbers: comparison between theory and experiments
Authors: Consolati Giovanni , Nichetti Dario , Quasso Fiorenza 
Published: June 2022

AbstractThe dependence of free volume on temperature was investigated in three butadiene–acrylonitrile copolymers and in a butadiene–acrylonitrile–isoprene terpolymer, above the glass transition in order to apply the lattice‐hole model. Macroscopic behaviour was highlighted by dilatometry; positron annihilation lifetime spectroscopy was used to shed light on the free volume microstructure. Coupling of the two techniques allowed us to obtain the number density of holes under specific geometrical assumptions about cavities. Comparison with the theoretical free volume fraction suggests hole shapes more similar to discs than to spheres, but with aspect ratio decreasing at increasing temperature. Such preferential growth in the radial direction is not influenced by the presence of acrylonitrile, contrarily to that recently found in butadiene–isoprene blends, where an increasing amount of isoprene makes such expansion less anisotropic. © 2022 The Authors. Polymer International published by John Wiley & Sons Ltd on behalf of Society of Industrial Chemistry.
College students' grit, autonomous learning, and well‐being: Self‐control as a mediator
Authors: Ramos Salazar Leslie , Meador Audrey 
Published: June 2022

AbstractObjective(s)To use self‐control and self‐determination theories in a grit model with self‐control as a mediator of autonomous learning and well‐being.MethodA cross‐sectional online survey using a convenience sampling approach was employed to recruit 511 university students (70.6% female) with an average age of 25.ResultsGrit was positively related to self‐control, autonomous learning, and grade point average (GPA). Additionally, self‐control had a mediated effect on the relationship between grit and autonomous learning, and between grit and well‐being.ConclusionsFindings offer insights on the role of self‐control in enhancing autonomous learning and GPA among gritty students. Implications are also offered for research and practice in higher education settings.
Habitat manipulation for sustainable management of Philaenus spumarius, the main vector of Xylella fastidiosa in Europe
Authors: Morente Marina , Ramírez Marcos , Lago Clara , de las Heras‐Bravo Daniel , Benito Alejandro , Moreno Aránzazu , Fereres Alberto 
Published: June 2022

AbstractBackgroundThe unexpected Xylella fastidiosa (Xf) outbreak in Europe has led to aggressive management of the disease in recent years. As there is no cure for infected plants, management of vector populations is mandatory to contain the spread of Xf in infected areas. We aimed to assess the suitability of plant species commonly used as cover crops for the population growth of Philaenus spumarius L. (Aphrophoridae). Thus, we conducted a series of no‐choice and multiple‐choice assays to assess the oviposition preference of P. spumarius adults as well as the development and mortality rate of nymphs on 10 candidate plant species under laboratory and semi‐field conditions. Our results will help to design ecological infrastructures, including a pull‐push strategy for effective management of Xf vectors in olive groves.ResultsResults showed that Anthriscus cerefolium is a suitable plant to enhance oviposition but has a lethal effect on the first nymphal instars of P. spumarius. Moreover, Diplotaxis tenuifolia is not suitable for oviposition or nymphal development. Sinapis alba does not enhance oviposition but is suitable for nymphal development with a medium‐high cumulative mortality of the nymphs. Conversely, adults and nymphs had a high preference and low mortality on Taraxacum officinale, and nymphs showed a medium‐high preference on Lavandula angustifolia, suggesting that these two species should be avoided as ground cover plants on Xf‐susceptible crops.ConclusionThe results obtained in our study open new ways to manage the vectors of Xf by using specific plant species as ground cover, which in turn will reduce the spread and prevalence of Xf. © 2022 Society of Chemical Industry.
Resistance to dicyclanil and imidacloprid in the sheep blowfly, Lucilia cuprina, in Australia
Authors: Kotze Andrew C , Bagnall Neil H , Ruffell Angela P , George Sarah D , Rolls Nicholas M 
Published: June 2022

AbstractBackgroundThe sheep blowfly, Lucila cuprina, is a myiasis‐causing parasite responsible for significant production losses and welfare issues for the Australian sheep industry. Control relies largely on the use of insecticides. The pyrimidine compound, dicyclanil, is the predominant control chemical, although other insecticides also are used, including imidacloprid, ivermectin, cyromazine and spinosad. We investigated in vitro resistance patterns and mechanisms in field‐collected blowfly strains.ResultsThe Walgett 2019 strain showed significant levels of resistance to both dicyclanil and imidacloprid, with resistance factors at the IC50 of 26‐ and 17‐fold, respectively, in in vitro bioassays. Co‐treatment with the cytochrome P450 inhibitor, aminobenzotriazole, resulted in significant levels of synergism for dicyclanil and imidacloprid (synergism ratios of 7.2‐ and 6.1‐fold, respectively), implicating cytochrome P450 in resistance to both insecticides. Cyp12d1 transcription levels were increased up to 40‐fold throughout the larval life stages in the resistant strain compared to a reference susceptible strain, whereas transcription levels of some other cyp genes (6g1, 4d1, 28d1) did not differ between the strains. Similar resistance levels also were observed in flies collected from the same property in two subsequent years.ConclusionThis study indicates that in vitro resistance to both dicyclanil and imidacloprid in this field‐collected blowfly strain is likely mediated by cytochrome P450, with Cyp12d1 implicated as the enzyme responsible; however, it remains possible that another P450 also may be involved. A common resistance mechanism for the two drugs has important implications for drug rotation strategies designed to prolong the useful life of flystrike control chemicals. © 2022 The Authors. Pest Management Science published by John Wiley & Sons Ltd on behalf of Society of Chemical Industry.
Simultaneous monitoring of mean vector and covariance matrix of auto‐correlated multivariate multiple linear profiles
Authors: Rahimi Sajede Baratian , Amiri Amirhossein , Khoo Michael B.C. , Shadman Alireza 
Published: June 2022

AbstractThe aim of this paper is to develop control charts for a simultaneous monitoring of the mean vector and covariance matrix of multivariate multiple linear regression profiles in phase II, when the independence assumption of the observations within each profile is violated, and there is multivariate autoregressive moving average (MARMA)(1,1) autocorrelation structure within each profile. A transformation method is applied to eliminate the autocorrelation, and six control charts for a simultaneous monitoring of the mean vector and covariance matrix of auto‐correlated multivariate multiple linear regression profiles are proposed. Then, through simulation runs, in terms of the average run length (ARL) criterion, it is shown that the proposed methods have better performance in comparison with the competing methods in detecting shifts in the parameters of regression profiles. Finally, the application of the proposed control charts is shown using real data in a machining process.
Accelerating the theoretical study of Li‐polysulfide adsorption on single‐atom catalysts via machine learning approaches
Authors: Andritsos Eleftherios I. , Rossi Kevin 
Published: June 2022

AbstractLi–S batteries are a promising alternative to Li‐ion batteries, offering large energy storage capacity and wide operating temperature range. However, their performance is heavily affected by the Li‐polysulfide (LiPS) shuttling. Computational screening of LiPS adsorption on single‐atom catalyst (SAC) substrates is of great aid to the design of Li–S batteries which are robust against the LiPS shuttling from the cathode to the anode and the electrolyte. To facilitate this process, we develop a machine learning (ML) protocol to accelerate the systematic mapping of dominant local energy minima found with calculations based on the density functional theory (DFT), and, in turn, fast screening of LiPS adsorption properties on SACs. We first validate the approach by probing the potential energy surface for LiPS adsorbed on graphene decorated with a Fe–N4–C SAC. We identify minima whose binding energies are better or on par with the one previously reported in the literature. We then move to analyze the adsorption trends on Zn–N4–C SAC and observe similar adsorption strength and behavior with the Fe–N4–C SAC, highlighting the good predictive power of our protocol. Our approach offers a comprehensive and computationally efficient alternative to conventional approaches studying LiPS adsorption.