bluuebunny/crossref_metadata_2025_split huggingface dataset:
A comparative metabolomics analysis of Açaí (Euterpe oleracea Mart.) fruit, food powder, and botanical dietary supplement extracts
Authors: Heck Kabre L. , Yi Yuyan , Thornton Destini , Zheng Jingyi , Calderón Angela I. 
Published: July 2024

AbstractIntroductionEuterpe oleracea Mart. (açaí) is a botanical of interest to many who seek functional foods that provide antioxidant and anti‐inflammatory properties. Cancer patients are increasingly taking botanical dietary supplements containing açaí to complement their conventional therapeutics, which may lead to serious adverse events. Before testing our açaí extracts in vitro for botanical‐drug interactions, the goal is to chemically characterize our extracts for compounds whose biological activity in açaí is unknown.ObjectiveThe objective of this work was to develop a chemical fingerprinting method for untargeted characterization of açaí samples from a variety of sources, including food products and botanical dietary supplement capsules, made with multiple extraction solvents.MethodsAn optimized LC–MS method was generated for in‐depth untargeted fingerprinting of chemical constituents in açaí extracts. Statistical analysis models were used to describe relationships between the açaí extracts based on molecular features found in both positive and negative mode ESI.ResultsIn an attempt to elucidate the differences in metabolites among açaí extracts from different cultivars, we identified or tentatively identified 173 metabolites from the 16 extracts made from 6 different sources. Of these compounds, there are 138 reported in açaí for the first time. Statistical models showed similar yet distinct differences between the extracts tested based on the polarity of compounds present and the origin of the source material.ConclusionA high‐resolution mass spectrometry method was generated that allowed us to greatly characterize 16 complex extracts made from different sources of açaí with different extraction solvent polarities.
Adolescent school refusal and academic self‐efficacy: A latent profile and regression analysis
Authors: Pérez‐Marco María , Gonzálvez Carolina , Fuster‐Rico Andrea , Vicent María , Fernández‐Sogorb Aitana , Aparicio‐Flores María Del Pilar 
Published: July 2024

AbstractSchool refusal is a serious problem that negatively affects academic performance, connection to school, and socioemotional well‐being of students. Numerous scientific works have suggested that school refusal is associated with internalizing problems. However, it is necessary to determine how this condition may affect certain academic variables, such as perceived academic self‐efficacy. This study has three objectives: to identify school refusal profiles according to the Kearney and Silverman functional model (1990); to analyze differences in means based on the identified profiles of perceived academic self‐efficacy; and to determine the predictive capacity of school refusal on perceived academic self‐efficacy. Participants consisted of 2357 Spanish students (56.8% girls), aged 13–17 (M = 15.24, SD = 1.26). They were administered the School Refusal Assessment Scale‐Revised (SRAS‐R) and the Academic Situation‐Specific Perceived Self‐Efficacy Scale (ASSPSE). Three profiles of school refusal were identified using Latent Profile Analysis, and the differential functioning of these profiles was determined using the academic self‐efficacy dimension. Mixed profiles of school refusal obtained the lowest mean scores on the academic self‐efficacy dimension. The findings are discussed with regard to the importance of enhancing perceived academic self‐efficacy to prevent school attendance problems in adolescents and young children.
Registration of ‘Coral’ pink bean
Authors: Gomez Francisco E. , Kelly James D. , Wright Evan M. , Awale Halima E. , Bales Scott 
Published: July 2024

Abstract‘Coral’ (Reg. no. CV‐359, PI 705151) pink bean (Phaseolus vulgaris L.), developed by Michigan State University AgBioResearch was released in 2022 as a midseason, disease‐resistant, upright short vine bean cultivar with uniform dry down. Coral was developed with the pedigree breeding method to the F4 generation followed by pure line selection for disease, agronomic, and quality traits. Coral combines high yield potential with midseason maturity in a pink bean seed type. Over the span of 6 years of field trials, Coral produced an average yield of 3228 kg ha−1, flowered at 46 days, and matured in 97 days. Plants averaged 48 cm in height, with a lodging resistance score of 1.4, and seed size of 42 g 100 seed−1. Notably, Coral has outperformed ‘Rosetta’ by 8% across the 6‐year trial period and reached maturity 1 day earlier. It is well adapted to the intensively managed, narrow‐row, direct‐harvested production systems where beans are typically grown in Michigan and the Upper Midwest. Coral exhibits resistance to Bean common mosaic virus, is susceptible to anthracnose, has shown tolerance to common bacterial blight, and white mold. Additionally, it demonstrated tolerance to root rot caused by Rhizoctonia solani similar to Rosetta. Seed size of Coral (42 g 100 seed−1) is larger than Rosetta (37 g 100 seed−1). Seed of Coral meets industry standards for packaging and canning quality in the pink bean seed class.
Exploring regioselectivity in 1,3‐dipolar cycloaddition of thioamides, selenoamides, and amides with propadienyl cation derivatives using density functional theory
Authors: Naik Vanishree Shankar , Periyasamy Ganga 
Published: July 2024

AbstractThis study explores the potential mechanisms (Paths 1 and 2) involved in the regioselective dipolar cycloaddition of thioamides, selenoamides, and amides with propargyl alcohol using density functional theory (DFT). Our calculations reveal that the initial step involves the formation of a cation with catalyst. Subsequently, isomerization occurs between cations I and II via 1,3‐hydride transfer in the second step. We analyzed the global reactivity index and frontier molecular orbital (FMO) theory to gain insights into the mechanism. In the third step, chalcoamides attack cations I and II, forming an intermediate. The formation of a five‐member ring intermediate constitutes the fourth step, followed by hydrogen transfer to produce stable five‐member heterazole compounds in the final step. We demonstrated the influence of substituents in the electrophile by employing various electron‐withdrawing and donating groups. Additionally, we examined the effect of the dielectric medium on the reaction barrier using polarizable continuum model. Thus, this study provides valuable insights for the rational design of more efficient 1,3‐dipolar cycloaddition reactions yielding regioselective products.
Computing Molecular Descriptors of Boron Icosahedral sheet
Authors: Xavier D. Antony , Nair A. Theertha , Usman Ghani Muhammad , Baby Annmaria , Tchier Fairouz 
Published: July 2024

AbstractBoron, the element which is in close proximity with carbon in the periodic table has been hypothesized to produce diverse two‐dimensional structures that differ from well‐studied 2D materials. Icosahedron , the monomers of which form the crystalline boron structure, appears as a recurring pattern in the chemistry of boron compounds, elemental boron and boron‐rich materials, functions as a building block in a majority of boron allotropes. The topological study of the icosahedral sheets is a necessary field to be investigated for the effective analysis and characterization of its physico‐chemical attributes without undertaking time‐consuming experimental research. The topological descriptors being expressed as numerical values enable scientists to compare and correlate data, which can be applied to quantitative structure‐activity relationships and quantitative structure‐property relationships modeling. In this study, various degree based molecular descriptors of the crystal boron icosahedral sheet has been formulated from a two‐dimensional lattice perspective using the ‐polynomial approach. To establish the significance of these descriptors in the study of chemical attributes, an efficient linear regression modeling has also been performed, enabling the prediction of properties of several other boron sheets.
Computational insights into phthalate ester‐linked VOCs: A density functional theory (DFT)‐based approach for chemical ionization mass spectrometry (CI‐MS) analysis
Authors: Bhatia Manjeet 
Published: July 2024

RationaleThe presence of volatile organic compounds (VOCs), notably diethyl phthalate, dimethyl phthalate, di‐n‐butyl phthalate, di(2‐ethylhexyl) phthalate, and similar compounds in soft drinks, raises significant concerns due to their known or potential adverse health effects. Monitoring these compounds is imperative to comprehend their implications on human health and the overall quality of soft drinks. Chemical ionization mass spectrometry (CI‐MS) techniques emerge as powerful tools for VOC quantification in soft drinks, offering fast analysis times, high detection sensitivity, real‐time analysis capabilities, and versatility across various scientific fields.MethodsAchieving absolute quantification of VOCs using proton transfer reaction mass spectrometry (PTR‐MS) presents challenges, with individual VOC calibration proving labor intensive. Theoretical approaches pioneered by Su and colleagues, including density functional theory (DFT), offer avenues for approximating VOC concentrations and understanding ion‐molecule reactions. Specifically, DFT method B3LYP/6–311++G(d, p) computes molecular parameters like dipole moment, polarizability, proton affinity, and ionization energy for large phthalate esters. Rate constants of ion‐molecule reactions are determined using the parametrized trajectory method under varying E/N and temperature conditions.ResultsThe analysis of computed parameters across seven complex molecules reveals notable findings. Bis(2‐methoxyethyl) phthalate, for instance, exhibits a superior dipole moment, suggesting intensified electrostatic interactions with ions and heightened rate constants. The increased proton affinity observed in certain molecules renders them suitable for specific ionization methods. Furthermore, enthalpy change and free energy computations affirm the reactivity of ions with phthalate esters, with distinct variations noted in rate constants based on dipole moment and polarizability.ConclusionsIn conclusion, the parametrized trajectory method, coupled with computational analysis of molecular parameters, offers a means to compute rate constants for ion‐molecule reactions, enabling determination of VOC concentrations in soft drinks without external calibration standards in PTR‐MS analyses. The observed variations in rate constants with temperature and reagent ions align with collision theory principles and existing literature findings, underscoring the utility of these approaches in VOC identification and quantification using PTR‐MS.
Bound‐based control design for permanent magnet linear motor servo system with inequality constraints and uncertainties
Authors: Wu Qilin , Sun Hao , Ma Chao , Qin Qiang , Cheng Xin 
Published: July 2024

AbstractThe permanent magnet linear motor (PMLM) systems are widely applied in various engineering fields. However, the state inequality constraints and uncertainties of parameters and unknown external disturbances need to be further explored. In this article, first, a state transformation method is proposed for converting bounded states to unbounded states. As a result, the output state of system is limited within the expected boundary constraint. Then, a new control strategy is constructed. This strategy can ensure that the controlled system with uncertainties is uniformly bounded and uniformly ultimately bounded. Finally, the effectiveness of the controller and the state transformation method are verified through simulation of PMLM system. The inequality constraints of the output state are satisfied, and the system performance is improved.
Study on a user terminal‐assisted beam pointing measurement algorithm for very high‐throughput satellite systems
Authors: Qi Kaiqiang , Zhang Cheng , Zhou Yejun , Liu Kang 
Published: July 2024

SummaryHigh‐throughput satellites play an important role in emergency disaster relief, maritime, and other fields. A new generation of high‐throughput satellites with large deployable antennas and broadband beamforming networks, namely, very high‐throughput satellites (VHTS), is developing towards hundreds, even thousands of extremely narrow beams with Tbps capacity, which puts forward higher requirements for satellite pointing and system construction costs. In order to solve the problem that those traditional beam pointing measurement and calibration algorithms are difficult to apply or the performance is limited, this paper builds a service beam pointing measurement and calibration architecture. A user terminal‐assisted beam pointing measurement algorithm based on the Gauss‐Newton method is proposed for the general case, which can effectively reduce the construction cost of onboard and ground pointing measurement system, and improve the measurement accuracies of three axes of the satellite. Simulation results demonstrate the excellent performance under the ideal scenario. To achieve the future engineering application under the non‐ideal scenario, the terminal positioning error can be first neglected, then the pattern processing error and the terminal signal measurement error must be reduced by decreasing the pattern sampling interval, increasing the number of participant terminals, and other means. By comparing with a traditional beam pointing measurement algorithm, the proposed algorithm can achieve much lower beam pointing error than the baseline.
Intrinsic and instrumental care in pen pal letters: Recognizing care in STEM classrooms
Authors: Pierson Ashlyn E. , Brady Corey E. , Lee Sarah J. , Shuler Deborah , Sengupta Pratim , Clark Douglas B. 
Published: July 2024

AbstractStudies of both professional science practice and children's science learning show that care is not merely ancillary to disciplinary work but a core and generative constituent of science practice. In science education research, however, students' care is often overlooked. In this paper, we describe the expression of care across two STEM classrooms (6th and 9th grade) studying biology and ecology and participating in a pen pal exchange. We analyze artifacts from the pen pal exchange as well as students' retrospective interviews and written reflections. Two ways of expressing care surfaced in students' letters: caring for guppies and caring for pen pals. We describe each form of care using examples from our data. We find that students' care for guppies and pen pals was both instrumental (in service of their investigations) and intrinsic (positioning guppies and pen pals as inherently valuable). We then connect these findings to studies of care in children's science learning and in professional science. We discuss methodological and practical implications for recognizing and analyzing how students' care manifests in classrooms and for designing learning activities that cultivate care.
In Situ Hydroxide Growth over Nickel–Iron Phosphide with Enhanced Overall Water Splitting Performances
Authors: Hu Jian , Yin Jiayi , Peng Aoyuan , Zeng Dishu , Ke Jinlong , Liu Jilei , Guo Kunkun 
Published: July 2024

AbstractIn this work, three dimensional (3D) self‐supported Ni‐FeOH@Ni‐FeP needle arrays with core‐shell heterojunction structure are fabricated via in situ hydroxide growth over Ni‐FeP surface. The as‐prepared electrodes show an outstanding oxygen evolution reaction (OER) performance, only requiring the low overpotential of 232 mV to reach 200 mA cm−2 with the Tafel slop of 40 mV dec−1. For overall water splitting, an alkaline electrolyzer with these electrodes only requires a cell voltage of 2.14 V to reach 1 A cm−2. Mechanistic investigations for such excellent electrocatalytic performances are utilized by in situ Raman spectroscopy in conjunction with density functional theory (DFT) calculations. The computation results present that Ni‐FeOH@Ni‐FeP attains better intrinsic conductivity and the D‐band center (close to that of the ideal catalyst), thus giving superior excellent catalytic performances. Likewise, the surface Ni‐FeOH layer can improve the structural stability of Ni‐FeP cores and attenuate the eventual formation of irreversible FeOOH products. More importantly, the appearance of FeOOH intermediates can effectively decrease the energy barrier of NiOOH intermediates, and then rapidly accelerate the sluggish reaction dynamics, as well as further enhance the electrocatalytic activities, reversibility and cycling stability.
Rationally Designed L12‐Pt2RhFe Intermetallic Catalyst with High CO‐Tolerance for Alkaline Methanol Electrooxidation
Authors: Liang Lecheng , Xu Kaiyang , Liang Jinhui , Ye Shao , Zeng Binwen , Liu Quanbing , Song Huiyu , Du Li , Cui Zhiming 
Published: July 2024

AbstractIt is a grand challenge to deep understanding of and precise control over functional sites for the rational design of highly efficient catalysts for methanol electrooxidation. Here, an L12‐Pt2RhFe intermetallic catalyst with integrated functional components is demonstrated, which exhibits exceptional CO tolerance. The Pt2RhFe/C achieves a superior mass activity of 6.43 A mgPt
−1, which is 2.23‐fold and 3.53‐fold higher than those of PtRu/C and Pt/C. Impressively, the Pt2RhFe/C exhibits a significant enhancement in durability owing to its high CO‐tolerance and stability. Density functional theory calculations reveal that high performance of Pt2RhFe intermetallic catalyst arises from the synergistic effect: the strong OH binding energy (OHBE) at Fe sites induce stably adsorbed OH species and thus facilitate the dehydrogenation step of methanol via rapid hydrogen transfer, while moderate OHBE at Rh sites promote the formation of the transition state (Pt‐CO···OH‐Rh) with a low activation barrier for CO removal. This work provides new insights into the role of OH binding strength in the removal of CO species, which is beneficial for the rational design of highly efficient catalysts.
Electron‐Delocalization Across High Surface Entropy Sub‐1 nm Nanobelts Toward Enhanced Electrocatalytic Urea Oxidation
Authors: Cheng Xijun , Nie Siyang , Huang Yuan , Liu Qingda , Wu Liang , Wang Xun 
Published: July 2024

AbstractIntegration of inherently incompatible elements into a single sublattice, resulting in the formation of monophasic metal oxide, holds great scientific promise; it unveils that the overlooked surface entropy in subnanometer materials can thermodynamically facilitate the formation of homogeneous single‐phase structures. Here a facile approach is proposed for synthesizing multimetallic oxide subnanometer nanobelts (MMO–PMA SNBs) by harnessing the potential of phosphomolybdic acid (PMA) clusters to capture inorganic nuclei and inhibiting their subsequent growth in solvothermal reactions. Experimental and theoretical analyses show that PMA in MMO–PMA SNBs not only aids subnanometer structure formation but also induces in situ modifications to catalytic sites. The electron transfer from PMA, coupled with the loss of elemental identity of transition metals, leads to electron delocalization, jointly activating the reaction sites. The unique structure makes pentametallic oxide (PMO–PMA SNBs) achieve a current density of 10 mA cm−2 at a low potential of 1.34 V and remain stable for 24 h at 10 mA cm−2 on urea oxidation reaction (UOR). The exceptional UOR catalytic activity suggests a potential for utilizing multimetallic subnanometer nanostructures in energy conversion and environmental remediation.
The relevance of biomass‐based gases as energy carriers: A review
Authors: Radosits Frank K. , Ajanovic Amela , Harasek Michael 
Published: July 2024

AbstractClimate change and the consequences of the energy crisis on the European energy markets require action to decrease the dependence on fossil fuels. Biomass‐based green gases can contribute to emission reduction goals and are therefore considered as essential energy carriers in the future energy system. The core objective of this work is a literature review on biomass‐based green gases covering important economic, environmental and policy‐related aspects of their use as energy carriers. The main obstacles to rapid deployment are the economic and environmental uncertainties. The production costs for biomethane and bio‐SNG vary from 51 to 134 EUR2020/MWh depending on the technology, size of the plant, and feedstock utilized. The current production costs are not economically feasible without policy support. Carbon taxes and incentives can act as effective measures to promote biomass‐based gases. Emission reductions for production and consumption are in the range of 45%–90% compared to natural gas and fossil‐based hydrogen. The system borders significantly affect the results, making it difficult to compare the findings from different studies. Therefore, more research needs to be conducted to evaluate the economic uncertainties for investors as well as the environmental impact of biomass‐based green gases.This article is categorized under:
Sustainable Energy > Bioenergy
Robust clustering based on trimming
Authors: García‐Escudero Luis A. , Mayo‐Iscar Agustín 
Published: July 2024

AbstractClustering is one of the most widely used unsupervised learning techniques. However, it is well‐known that outliers can have a significantly adverse impact on commonly applied clustering methods. On the other hand, clustered outliers can be particularly detrimental to (even robust) statistical procedures. Therefore, it makes sense to combine concepts from Robust Statistics and Cluster Analysis to deal with both clusters and outliers simultaneously through robust clustering approaches. Among the existing robust clustering techniques, we focus on those that rely on (impartial) trimming. Trimming offers the user an easy interpretation, as standard well‐known clustering methods are applied after a fraction of the potentially most outlying observations is removed. This trimming approach, when combined with appropriate constraints on the clusters' dispersion parameters, has shown a good performance and can be implemented efficiently thorough available algorithms.This article is categorized under:
Statistical Learning and Exploratory Methods of the Data Sciences > Clustering and Classification
Statistical and Graphical Methods of Data Analysis > Robust Methods
An overview of lipid constituents in lipid nanoparticle mRNA delivery systems
Authors: Wu Shiqi , Lin Lixin , Shi Lu , Liu Shuai 
Published: July 2024

AbstractmRNA therapeutics have shown great potential for a broad spectrum of disease treatment. However, the challenges of mRNA's inherent instability and difficulty in cellular entry have hindered its progress in the biomedical field. To address the cellular barriers and deliver mRNA to cells of interest, various delivery systems are designed. Among these, lipid nanoparticles (LNPs) stand out as the most extensively used mRNA delivery systems, particularly following the clinical approvals of corona virus disease 2019 (COVID‐19) mRNA vaccines. LNPs are comprised of ionizable cationic lipids, phospholipids, cholesterol, and polyethylene glycol derived lipids (PEG‐lipids). In this review, we primarily summarize the recent advancements of the LNP mRNA delivery technology, focusing on the structures of four lipid constituents and their biomedical applications. We delve into structure–activity relationships of the lipids, while also exploring the future prospects and challenges in developing more efficacious mRNA delivery systems.This article is categorized under:
Therapeutic Approaches and Drug Discovery > Emerging Technologies
Biology‐Inspired Nanomaterials > Lipid‐Based Structures
Nanotechnology Approaches to Biology > Nanoscale Systems in Biology