bluuebunny/crossref_metadata_2025 huggingface dataset:
Thermoresponsive Ionic Liquid/Water Mixtures: From Nanostructuring to Phase Separation
Authors: Forero-Martinez Nancy C. , Cortes-Huerto Robinson , Benedetto Antonio , Ballone Pietro
Published: March 2022

The thermodynamics, structures, and applications of thermoresponsive systems, consisting primarily of water solutions of organic salts, are reviewed. The focus is on organic salts of low melting temperatures, belonging to the ionic liquid (IL) family. The thermo-responsiveness is represented by a temperature driven transition between a homogeneous liquid state and a biphasic state, comprising an IL-rich phase and a solvent-rich phase, divided by a relatively sharp interface. Demixing occurs either with decreasing temperatures, developing from an upper critical solution temperature (UCST), or, less often, with increasing temperatures, arising from a lower critical solution temperature (LCST). In the former case, the enthalpy and entropy of mixing are both positive, and enthalpy prevails at low T. In the latter case, the enthalpy and entropy of mixing are both negative, and entropy drives the demixing with increasing T. Experiments and computer simulations highlight the contiguity of these phase separations with the nanoscale inhomogeneity (nanostructuring), displayed by several ILs and IL solutions. Current applications in extraction, separation, and catalysis are briefly reviewed. Moreover, future applications in forward osmosis desalination, low-enthalpy thermal storage, and water harvesting from the atmosphere are discussed in more detail.
Stability of Manganese(II)–Pyrazine, –Quinoxaline or –Phenazine Complexes and Their Potential as Carbonate Sequestration Agents
Authors: Segoviano-Garfias José J. N. , Zanor Gabriela A. , Ávila-Ramos Fidel , Bivián-Castro Egla Yareth
Published: March 2022

Carbonate sequestration technology is a complement of CO2 sequestration technology, which might assure its long-term viability. In this work, in order to explore the interactions between Mn2+ ion with several ligands and carbonate ion, we reported a spectrophotometric equilibrium study of complexes of Mn2+ with pyrazine, quinoxaline or phenazine and its carbonate species at 298 K. For the complexes of manganese(II)–pyrazine, manganese(II)–quinoxaline and manganese(II)–phenazine, the formation constants obtained were log β110 = 4.6 ± 0.1, log β110 = 5.9 ± 0.1 and log β110 = 6.0 ± 0.1, respectively. The formation constants for the carbonated species manganese(II)–carbonate, manganese(II)–pyrazine–carbonate, manganese(II)–quinoxaline–carbonate and manganese(II)–phenazine–carbonate complexes were log β110 = 5.1 ± 0.1, log β110 = 9.8 ± 0.1, log β110 = 11.7 ± 0.1 and log β110 = 12.7 ± 0.1, respectively. Finally, the individual calculated electronic spectra and its distribution diagram of these species are also reported. The use of N-donor ligand with π-electron-attracting activity in a manganese(II) complex might increase its interaction with carbonate ions.
The Infestation of Olive Fruits by Bactrocera oleae (Rossi) Modifies the Expression of Key Genes in the Biosynthesis of Volatile and Phenolic Compounds and Alters the Composition of Virgin Olive Oil
Authors: Notario Andrés , Sánchez Rosario , Luaces Pilar , Sanz Carlos , Pérez Ana G.
Published: March 2022

Bactrocera oleae, the olive fruit fly, is one of the most important pests affecting the olive fruit, causing serious quantitative and qualitative damage to olive oil production. In this study, the changes induced by B. oleae infestation in the biosynthesis of volatile and phenolic compounds in olive (cvs. Picual, Manzanilla, and Hojiblanca) have been analyzed. Despite cultivar differences, the oils obtained from infested fruits showed a significant increase in the content of certain volatile compounds such as (E)-hex-2-enal, ethanol, ethyl acetate, and β-ocimene and a drastic decrease of the phenolic contents. The impact of those changes on the inferred quality of the oils has been studied. In parallel, the changes induced by the attack of the olive fly on the expression of some key genes in the biosynthesis of volatile and phenolic compounds, such as lipoxygenase, β-glucosidase, and polyphenol oxidase, have been analyzed. The strong induction of a new olive polyphenol oxidase gene (OePPO2) explains the reduction of phenolic content in the oils obtained from infested fruits and suggest the existence of a PPO-mediated oxidative defense system in olives.
Investigation of Structural and Optical Properties of Some [1,4]Dithiine-porphyrazine Dyes
Authors: Ali Ola A. Abu , Abdel-Razik Hamada H. , Abualnaja Matokah , Fayad Eman
Published: March 2022

1,4-Bis(p-tolylamino)-6,7-dichloroanthraquinone 1 when reacted with di(sodiothio)-maleonitrile 2 afforded heterocyclic thianone compound, 5,12-dioxo-5,12-dihydroanthro[2,3-b][1,4]dithiine-2,3-dicarbonitrile 3. Using lithium/pentanol and acetic acid, the dicarbonitrile product 3 was cyclotetramerized, yielding the matching tetra 5,12-dioxo-5,12-dihydroanthro[2,3-b][1,4]dithiine-porphyrazine dye compound (2H-Pz) 4a. The dicarbonitrile molecule was a ring-shaped metallic product utilizing metallic salt and quinoline, yielding the corresponding tetra 5,12-dioxo-5,12-dihydroanthro[2,3-b][1,4]dithiine-porphyrazinato-metal II dyes (M-Pz), M = Zn, Co, or Ni 4b–d. The produced compounds’ elemental analysis investigation, Infrared, and nuclear magnetic resonance spectrum information accord with the structures attributed to them. The cyclotetramerization and complexation reactions are ensured by the molecular weight and metal load of the produced products. The inclusion of electron-donating groups resulted in a lower optical band gap of the produced dye sensitizers, with “push–pull” promotion of about 1.55 eV. The prepared substituted porphyrazines reveal high absorption in the UV–VIS region, which could be of potential value as a building block for novel electronic and optical materials as well as a sensor for technology. This is considered for improving solar cell absorption. The absorption bands of the synthesized porphyrazine dyes extend beyond 800 nm, so these dyes could be useful in various optoelectronic applications.
A Benchmark Protocol for DFT Approaches and Data-Driven Models for Halide-Water Clusters
Authors: Rodríguez-Segundo Raúl , Arismendi-Arrieta Daniel J. , Prosmiti Rita
Published: March 2022

Dissolved ions in aqueous media are ubiquitous in many physicochemical processes, with a direct impact on research fields, such as chemistry, climate, biology, and industry. Ions play a crucial role in the structure of the surrounding network of water molecules as they can either weaken or strengthen it. Gaining a thorough understanding of the underlying forces from small clusters to bulk solutions is still challenging, which motivates further investigations. Through a systematic analysis of the interaction energies obtained from high-level electronic structure methodologies, we assessed various dispersion-corrected density functional approaches, as well as ab initio-based data-driven potential models for halide ion–water clusters. We introduced an active learning scheme to automate the generation of optimally weighted datasets, required for the development of efficient bottom-up anion–water models. Using an evolutionary programming procedure, we determined optimized and reference configurations for such polarizable and first-principles-based representation of the potentials, and we analyzed their structural characteristics and energetics in comparison with estimates from DF-MP2 and DFT+D quantum chemistry computations. Moreover, we presented new benchmark datasets, considering both equilibrium and non-equilibrium configurations of higher-order species with an increasing number of water molecules up to 54 for each F, Cl, Br, and I anions, and we proposed a validation protocol to cross-check methods and approaches. In this way, we aim to improve the predictive ability of future molecular computer simulations for determining the ongoing conflicting distribution of different ions in aqueous environments, as well as the transition from nanoscale clusters to macroscopic condensed phases.
Fluoroquinolones’ Biological Activities against Laboratory Microbes and Cancer Cell Lines
Authors: Suaifan Ghadeer A. R. Y. , Mohammed Aya A. M. , Alkhawaja Bayan A.
Published: March 2022

Development of novel derivatives to rein in and fight bacteria have never been more demanding, as microbial resistance strains are alarmingly increasing. A multitude of new fluoroquinolones derivatives with an improved spectrum of activity and/or enhanced pharmacokinetics parameters have been widely explored. Reporting novel antimicrobial agents entails comparing their potential activity to their parent drugs; hence, parent fluoroquinolones have been used in research as positive controls. Given that these fluoroquinolones possess variable activities according to their generation, it is necessary to include parent compounds and market available antibiotics of the same class when investigating antimicrobial activity. Herein, we provide a detailed guide on the in vitro biological activity of fluoroquinolones based on experimental results published in the last years. This work permits researchers to compare and analyze potential fluoroquinolones as positive control agents and to evaluate changes occurring in their activities. More importantly, the selection of fluoroquinolones as positive controls by medicinal chemists when investigating novel FQs analogs must be correlated to the laboratory pathogen inquest for reliable results.
Low-Molecular-Weight Secondary Metabolites from Fungi: Cerrena unicolor as a New Proposal of an Effective Preparation against Rhabditis Nematodes
Authors: Ziaja-Sołtys Marta , Kołodziej Przemysław , Stefaniuk Dawid , Matuszewska Anna , Jaszek Magdalena , Bogucka-Kocka Anna
Published: March 2022

Plants and fungi are known as a valuable source of natural medicines used in the treatment of various diseases. Many of them are used to treat human and animal gastrointestinal diseases caused by parasites. The aim of this study was to investigate for the first time the antinematode properties of extracellular low-molecular subfractions (ex-LMS) obtained from the liquid growth medium of idiophasic Cerrena unicolor cultures. The fungal fractions were isolated according to a procedure previously described by Jaszek et al. The in vitro tests were performed using nematodes of the Rhabditis genus. As demonstrated by the results, the total fraction with a molecular weight < 10 kDa (CU-A) and the 0.02–1.5 kDa fraction (CU-B) had nematicidal activity. It was found that the analyzed substances induced movement disturbances caused by the paralysis of the back part of the nematode’s body. The degree of body paralysis was proportional to the increase in the concentration of the tested fractions. Summarizing the obtained results in the context of the available literature data, it seems that C. unicolor may be a good new candidate for research on nematode infections.
Supramolecular Immobilization of Adamantyl and Carboxylate Modified N-Heterocyclic Carbene Ligand on Cucurbituril Substrates
Authors: Keita Hamidou
Published: March 2022

Herein, the design, synthesis, supramolecular interactions and structural analysis of a novel bidentate carboxylate chelating N-heterocylic carbene (NHC) ligand is presented. The NHC structure was modified to strategically incorporate adamantyl moiety for the formation of a supramolecular complex with host molecules such as cucurbiturils. The adamantyl modified NHC ligand could potentially be used in recoverable homogeneous catalysts when Immobilized on a solid support via host–guest chemistry. As a versatile precursor, NHC ligand (8) was synthesized and characterized by 1H-NMR, 13C-NMR, FTIR, single crystal x-ray crystallography and elemental analysis. A proof-of-principle non-covalent immobilization of the NHC ligand (8) with a Cucurbit[7]uril (CB7) host was demonstrated using 1H-NMR titration.
Accurate Physical Property Predictions via Deep Learning
Authors: Hou Yuanyuan , Wang Shiyu , Bai Bing , Chan H. C. Stephen , Yuan Shuguang
Published: March 2022

Neural networks and deep learning have been successfully applied to tackle problems in drug discovery with increasing accuracy over time. There are still many challenges and opportunities to improve molecular property predictions with satisfactory accuracy even further. Here, we proposed a deep-learning architecture model, namely Bidirectional long short-term memory with Channel and Spatial Attention network (BCSA), of which the training process is fully data-driven and end to end. It is based on data augmentation and SMILES tokenization technology without relying on auxiliary knowledge, such as complex spatial structure. In addition, our model takes the advantages of the long- and short-term memory network (LSTM) in sequence processing. The embedded channel and spatial attention modules in turn specifically identify the prime factors in the SMILES sequence for predicting properties. The model was further improved by Bayesian optimization. In this work, we demonstrate that the trained BSCA model is capable of predicting aqueous solubility. Furthermore, our proposed method shows noticeable superiorities and competitiveness in predicting oil–water partition coefficient, when compared with state-of-the-art graphs models, including graph convoluted network (GCN), message-passing neural network (MPNN), and AttentiveFP.
Nanocarriers as Active Ingredients Enhancers in the Cosmetic Industry—The European and North America Regulation Challenges
Authors: Oliveira Cristiana , Coelho Cristina , Teixeira José A. , Ferreira-Santos Pedro , Botelho Claudia M.
Published: March 2022

“Flawless skin is the most universally desired human feature” is an iconic statement by Desmond Morris. Skin indicates one´s health and is so important that it affects a person’s emotional and psychological behavior, these facts having propelled the development of the cosmetics industry. It is estimated that in 2023, this industry will achieve more than 800 billion dollars. This boost is due to the development of new cosmetic formulations based on nanotechnology. Nanocarriers have been able to solve problems related to active ingredients regarding their solubility, poor stability, and release. Even though nanocarriers have evident benefits, they also present some problems related to the high cost, low shelf life, and toxicity. Regulation and legislation are two controversial topics regarding the use of nanotechnology in the field of cosmetics. In this area, the U.S. FDA has taken the lead and recommended several biosafety studies and post-market safety evaluations. The lack of a global definition that identifies nanomaterials as a cosmetic ingredient is a hindrance to the development of global legislation. In the EU, the legislation regarding the biosafety of nanomaterials in cosmetics is stricter. “The cost is not the only important issue, safety and the application of alternative testing methods for toxicity are of crucial importance as well”.
Chemotaxonomic Classification of Peucedanum japonicum and Its Chemical Correlation with Peucedanum praeruptorum, Angelica decursiva, and Saposhnikovia divaricata by Liquid Chromatography Combined with Chemometrics
Authors: Kim Jung-Hoon , Doh Eui-Jeong , Lee Guemsan
Published: March 2022

The roots of Peucedanum japonicum (Apiaceae) have been used as an alternative to the roots of Saposhnikovia divaricata (Apiaceae) to treat common cold-related symptoms in Korea. However, a variety of Peucedanum species, including the roots of P. praeruptorum or Angelica decursiva (=P. decursivum), have been used to treat phlegm–heat-induced symptoms in China. Hence, as there are differences in the medicinal application of P. japonicum roots between Korea and China, chemotaxonomic classification of P. japonicum was evaluated. Sixty samples derived from P. japonicum, P. praeruptorum, A. decursiva, and S. divaricata were phylogenetically identified using DNA barcoding tools, and chemotaxonomic correlations among the samples were evaluated using chromatographic profiling with chemometric analyses. P. japonicum samples were phylogenetically grouped into the same cluster as P. praeruptorum samples, followed by S. divaricata samples at the next cluster level, whereas A. decursiva samples were widely separated from the other species. Moreover, P. japonicum samples showed higher chemical correlations with P. praeruptorum samples or A. decursiva samples, but lower or negative chemical correlations with S. divaricata samples. These results demonstrate that P. japonicum is more genetically and chemically relevant to P. praeruptorum or A. decursiva and, accordingly, the medicinal application of P. japonicum might be closer to the therapeutic category of these two species than that of S. divaricata.
Resolvins, Protectins, and Maresins: DHA-Derived Specialized Pro-Resolving Mediators, Biosynthetic Pathways, Synthetic Approaches, and Their Role in Inflammation
Authors: Ferreira Inês , Falcato Filipa , Bandarra Narcisa , Rauter Amélia P.
Published: March 2022

Marine organisms are an important source of natural products with unique and diverse chemical structures that may hold the key for the development of novel drugs. Docosahexaenoic acid (DHA) is an omega-3 fatty acid marine natural product playing a crucial regulatory role in the resolution of inflammation and acting as a precursor for the biosynthesis of the anti-inflammatory specialized pro-resolving mediators (SPMs) resolvins, protectins, and maresins. These metabolites exert many beneficial actions including neuroprotection, anti-hypertension, or anti-tumorigenesis. As dysregulation of SPMs is associated with diseases of prolonged inflammation, the disclosure of their bioactivities may be correlated with anti-inflammatory and pro-resolving capabilities, offering new targets for drug design. The availability of these SPMs from natural resources is very low, but the evaluation of their pharmacological properties requires their access in larger amounts, as achieved by synthetic routes. In this report, the first review of the total organic syntheses carried out for resolvins, protectins, and maresins is presented. Recently, it was proposed that DHA-derived pro-resolving mediators play a key role in the treatment of COVID-19. In this work we also review the current evidence on the structures, biosynthesis, and functional and new-found roles of these novel lipid mediators of disease resolution.
Advanced Technology Evolution Pathways of Nanogenerators: A Novel Framework Based on Multi-Source Data and Knowledge Graph
Authors: Liu Yufei , Wang Guan , Zhou Yuan , Liu Yuhan
Published: March 2022

As an emerging nano energy technology, nanogenerators have been developed rapidly, which makes it crucial to analyze the evolutionary pathways of advanced technology in this field to help estimate the development trend and direction. However, some limitations existed in previous studies. On the one hand, previous studies generally made use of the explicit correlation of data such as citation and cooperation between patents and papers, which ignored the rich semantic information contained in them. On the other hand, the progressive evolutionary process from scientific grants to academic papers and then to patents was not considered. Therefore, this paper proposes a novel framework based on a separated three-layer knowledge graph with several time slices using grant data, paper data, and patent data. Firstly, by the representation learning method and clustering algorithm, several clusters representing specific technologies in different layers and different time slices can be obtained. Then, by calculating the similarity between clusters of different layers, the evolutionary pathways of advanced technology from grants to papers and then to patents is drawn. Finally, this paper monitors the pathways of some developed technologies, which evolve from grants to papers and then to patents, and finds some emerging technologies under research.
On-Chip Photon Angular Momentum Absolute Measurement Based on Angle Detection
Authors: Liu Houquan , Xie Zhenghao , Xu Jiankang , Yuan Libo
Published: March 2022

Photon angular momentum (AM) has been widely studied due to its unique properties. The accurate detection of photon AM is very important in its wide applications. Though various on-chip AM detectors based on surface plasmon polaritons (SPPs) have been proposed, most of them can only realize relative measurement. For example, most photon orbital angular momentum (OAM) detectors measure the high order OAM via measuring the relative interval between the intensity spots of the SPPs excited by the target order OAM beam and the reference order (usually 0th order) OAM beam. In this paper, we propose a simple on-chip photon AM detector. It can realize absolute measurement of photon OAM via angle detection, whose measurement result does not depend on the measurement of any reference OAM beam. At the same time, it can also recognize photon spin angular momentum (SAM). The proposed detector provides a new way for absolute measurement of photon AM, which may have some potential applications in the field of integrated photonic device.
Binary Type-II Heterojunction K7HNb6O19/g-C3N4: An Effective Photocatalyst for Hydrogen Evolution without a Co-Catalyst
Authors: Song Qi , Heng Shiliang , Wang Wenbin , Guo Huili , Li Haiyan , Dang Dongbin
Published: March 2022

The binary type-II heterojunction photocatalyst containing g-C3N4 and polyoxoniobate (PONb, K7HNb6O19) with excellent H2 production activity was synthesized by decorating via a facile hydrothermal method for the first time. The as-fabricated Nb–CN-0.4 composite displayed a maximum hydrogen evolution rate of 359.89 µmol g−1 h−1 without a co-catalyst under the irradiation of a 300 W Xenon Lamp, which is the highest among those of the binary PONb-based photocatalytic materials reported. The photophysical and photochemistry analyses indicated that the hydrogen evolution performance could be attributed to the formation of a type-II heterojunction, which could not only accelerate the transfer of photoinduced interfacial charges, but also effectively inhibit the recombination of electrons and holes. This work could provide a useful reference to develop an inexpensive and efficient photocatalytic system based on PONb towards H2 production.
Electrospun PLGA Membranes with Incorporated Moxifloxacin-Loaded Silica-Based Mesoporous Nanocarriers for Periodontal Regeneration
Authors: Pouroutzidou Georgia K. , Lazaridou Maria , Papoulia Chrysanthi , Tsamesidis Ioannis , Chrissafis Konstantinos , Vourlias George , Paraskevopoulos Konstantinos M. , Bikiaris Dimitrios , Kontonasaki Eleana
Published: March 2022

Engineered electrospun membranes have emerged as promising materials in guided tissue regeneration, as they provide an appropriate framework for the formation of new functional periodontal tissues. The development of multifunctional local drug delivery systems with sustained release of drugs for prolonged infection control can be used in periodontal surgical interventions to simultaneously prohibit epithelium downgrowth and ensure proper healing and regeneration of damaged periodontal tissues. The aim of the present study was the fabrication of novel composite membranes from PLGA/moxifloxacin-loaded mesoporous nanocarriers through electrospinning and the evaluation of their drug release profiles. The addition of moxifloxacin-loaded mesoporous nanocarriers in PLGA yielded a sustained and prolonged drug release, while maintaining satisfactory mechanical strength. The freshly fabricated membranes were found to be biocompatible at masses less than 1 mg after exposure to healthy erythrocytes. Increase in the amount of polymer led to more uniform fibers with large diameters and pores. The study of the parameters of the electrospinning process indicated that increase in the applied voltage value and rotation speed of the collector led to more uniform fibers with higher diameter and larger pores, suitable for tissue regeneration applications, such as periodontal tissue regeneration.
COVID-19 Pandemic and Microplastic Pollution
Authors: Lee Minha , Kim Heejung
Published: March 2022

The world is suffering from aggravating, waste-generated consequences, and the contribution of microplastics to this problem is only increasing. A contributing factor to increased microplastic usage is the change in the use of personal protective equipment (PPE) from specific use in limited locations (e.g., hospitals) to general use in widespread locations to protect against the current COVID-19 pandemic. This has resulted in an overflow of microfiber waste from homes, schools, streets, and elsewhere, in every country. While various institutes have issued warnings regarding increasing PPE waste, there is no positive indication of an end to the pandemic in the near future. In this review, we examine the impact of the pandemic on microplastic production, consumption, and disposal, and suggest strategies for lessening environmental pollution. In preparation for the worst-case scenario in which PPE becomes a new normal (in the COVID-19 era), it is recommended that governments and other responsible organisations set up a structured monitoring system for the distribution and disposal of PPE to ensure the most effective waste management possible for continuous sustainable development.
Influence of Concentration Levels of β-Tricalcium Phosphate on the Physical Properties of a Dental Adhesive
Authors: Al-Qahtani Amal S. , Tulbah Huda I. , Binhasan Mashael , Shabib Sara , Al-Aali Khulud A. , Alhamdan Mai M. , Abduljabbar Tariq
Published: March 2022

Our study assessed the influence of integrating 5% and 10% tricalcium phosphate (β-TCP-Ca3(PO4)2.) nanoparticles into a dental adhesive on the adhesive’s bonding. To evaluate the filler nanoparticles, scanning electron microscopy (SEM), Energy Dispersive X-Ray (EDX) spectroscopy, Fourier-transform infrared (FTIR) spectroscopy, and micro-Raman spectroscopy techniques were used. Shear Bond strength (SBS) testing, degree of conversion (DC) analysis, investigation of the adhesive–dentin interface, and biofilm experiments were conducted. The SEM micrographs revealed non-uniform agglomerates, while the EDX demonstrated the existence of oxygen ‘O’ (24.2%), phosphorus ‘P’ (17.4%) and calcium ‘Ca’ (60.1%) in the β-TCP nanoparticles. The FTIR and micro-Raman spectra indicated characteristic bands for β-TCP containing materials. The 10 wt.% β-TCP adhesive presented the highest SBS values (NTC-10 wt.% β-TCP: 33.55 ± 3.73 MPa, TC-10 wt.% β-TCP: 30.50 ± 3.25 MPa), followed by the 5 wt.% β-TCP adhesive (NTC-5 wt.% β-TCP: 32.37 ± 3.10 MPa, TC-5 wt.% β-TCP: 27.75 ± 3.15 MPa). Most of the detected failures after bond strength testing were adhesive in nature. The β-TCP adhesives demonstrated suitable dentin interaction by forming a hybrid layer (with few or no gaps) and resin tags. The β-TCP adhesives (10 wt.%) revealed lower DC values compared to control. The incorporation of 5 and 10 wt.% concentrations of β-TCP particles resulted in an increase in SBS values. A linear decline in DC values was witnessed when the nanoparticle concentration was increased. Further research focusing on exploring the influence of higher filler concentrations on adhesive’s properties is recommended.
Association between Physical Activity and Non-Alcoholic Fatty Liver Disease in Adults with Metabolic Syndrome: The FLIPAN Study
Authors: Mascaró Catalina M. , Bouzas Cristina , Montemayor Sofia , Casares Miguel , Gómez Cristina , Ugarriza Lucía , Borràs Pere-Antoni , Martínez José Alfredo , Tur Josep A.
Published: March 2022

Background: A lifestyle with regular PA (physical activity) and Mediterranean diet has benefits on NAFLD (non-alcoholic fatty liver disease) and MetS (metabolic syndrome). Objectives: To assess the association between physical activity and NAFLD in adults with MetS. Design: Cross-sectional study in 155 participants (40–60 years old) from Balearic Islands and Navarra (Spain) with diagnosis of NAFLD and MetS, and BMI (body mass index) between 27 and 40 Kg/m2. Methods: PA level was categorized into two groups according to weekly METs (metabolic equivalents of tasks). PA was assessed using a validated Minnesota questionnaire and accelerometers. MetS parameters were assessed by blood collection analysis and NAFLD by abdominal MRI (magnetic resonance imaging). Results: Participants with high PA showed more energy expenditure and expended more calories than ingested (−143.9 Kcal/day; p < 0.001). PA was a risk factor for AST (aspartate aminotransferase) (adjusted OR: 7.26; 95% CI: 1.79–29.40) and a protective factor for ALT (alanine aminotransferase) (adjusted OR: 0.24; 95% CI: 0.12–0.48), GGT (gamma-glutamyl transferase) (adjusted OR: 0.52; 95% CI: 0.29–0.94) and IFC-NMR (intrahepatic fat content by nuclear magnetic resonance) (adjusted OR: 0.26; 95% CI: 0.12–0.56) when sociodemographic confounders were considered. Conclusions: NAFLD patients with high PA showed more positive relationship on MetS parameters and liver profile (ALT, GGT, IFC-NMR) than subjects with low PA, but not for AST. Difference between calories ingested and expended influenced this relationship.
Assessment of Neurological Status in Patients with Cerebrovascular Diseases through the Nursing Outcome Classification: A Methodological Study
Authors: Lima Danielle Uehara de , Moreira Rafaella Pessoa , Cavalcante Tahissa Frota , Gasparino Renata Cristina , Emidio Suellen Cristina Dias , Oliveira-Kumakura Ana Railka de Souza
Published: March 2022

Nurses play an important role in healthcare, and the Nursing Outcomes Classification is a key tool for the standardization of care. This study aims to validate the nursing outcome “Neurological Status” for patients with cerebrovascular diseases. A methodological study was performed in four phases. In Phase 1, the relevance of the indicators was evaluated by seven specialists and the modified kappa coefficient and content validity index were calculated. In Phase 2, conceptual and operational definitions were formulated. In addition, their content was validated with a focus group in Phase 3. In Phase 4, the results were applied in clinical practice and convergence with the National Institute of Health Stroke Scale was verified. The reliability was measured by Cronbach’s alpha. Of the 22 initial indicators, 6 were excluded. The focus group suggested changes in the definitions and the exclusion of two indicators. In Phase 4, only 13 indicators were validated due to the impossibility of measuring intracranial pressure. A strong correlation between the two scales and agreement among all the indicators were observed. Following the specialists’ review, the nursing outcome was reliable and clinically validated with 13 indicators: consciousness, orientation, language, central motor control, cranial sensory and motor function, spinal sensory and motor function, body temperature, blood pressure, heart rate, eye movement pattern, pupil size, pupil reactivity, and breathing pattern.
Expectations and Experiences of Spanish Primiparous Women Who Decide to Breastfeed Their Infants and Strategies for Change in 2020—A Qualitative Study
Authors: Hernández-Martínez Antonio , Quirós-García José Miguel , García-Sanchez Francisco José , Puebla-Martín Miguel Ángel , Rodríguez-Almagro David , Rodríguez-Almagro Julián
Published: March 2022

To describe the experiences and expectations of Spanish women regarding breastfeeding and the support they receive from healthcare professionals, family, and friends during the breastfeeding journey, A qualitative study using an empirical-phenomenological approach was conducted. Primiparous women that had already given birth were interviewed using a purposive and snowball sampling. In-depth interviews were conducted between 1 January and 30 April 2020. The interviews were transcribed verbatim and analysed using Haase’s adaptation of Colaizzi’s phenomenological method. We recruited 14 women who had recently become mothers. Three major themes describing experiences of infant feeding by maternal lactation were identified—institutional influences, establishing breastfeeding, and cessation of breastfeeding—as well as the following 10 categories: hospital routines, lactation concerns (amount and infant nutrition), antenatal breastfeeding decision, embarrassment to breastfeed, and normalisation of breastfeeding. Prior education and support were identified as key elements in possible breastfeeding support strategies.
Structural Insight of New Butyrylcholinesterase Inhibitors Based on Benzylbenzofuran Scaffold
Authors: Delogu Giovanna L. , Fais Antonella , Pintus Francesca , Goyal Chinmayi , Matos Maria J. , Era Benedetta , Kumar Amit
Published: March 2022

In the present work, we use a merger of computational and biochemical techniques as a rational guideline for structural modification of benzofuran derivatives to find pertinent structural features for the butyrylcholinesterase inhibitory activity and selectivity. Previously, we revealed a series of 2-phenylbenzofuran compounds that displayed a selective inhibitory activity for BChE. Here, in an effort to discover novel selective BChE inhibitors with favorable physicochemical and pharmacokinetic profiles, 2-benzylbenzofurans were designed, synthesized, and evaluated as BChE inhibitors. The 2-phenylbenzofuran scaffold structure is modified by introducing one methylene spacer between the benzofuran core and the 2-phenyl ring with a hydroxyl substituent in the para or meta position. Either position 5 or 7 of the benzofuran scaffold was substituted with a bromine or chlorine atom. Further assessment of the selected list of compounds indicated that the substituent’s nature and position determined their activity and selectivity. 5-bromo-2-(4-hydroxybenzyl)benzofuran 9B proved to be the most potent butyrylcholinesterase inhibitor (IC50 = 2.93 µM) of the studied series. Computational studies were carried out to correlate the theoretical and experimental binding affinity of the compounds to the BChE protein.
Effects of Thermal Activation on CNT Nanocomposite Electrical Conductivity and Rheology
Authors: Hubbard Joel , Tirano Joaquin , Zea Hugo , Luhrs Claudia
Published: March 2022

Carbon-based nanocomposites featuring enhanced electrical properties have seen increased adoption in applications involving electromagnetic interference shielding and electrostatic dissipation. As the commercialization of these materials grows, a thorough understanding of how thermal activation affects the rheology and electrical performance of CNT–epoxy blends can inform quality decisions throughout the production process. The aim of this work was the identification of the effects that thermal activation has on the electrical and rheological properties of uncured epoxy mixtures and how those may be tied to the resulting cured composites. Herein, three distinct CNT-loaded composite mixtures were characterized for changes in electrical resistivity and viscosity resulting from varying activation times. Electrical conductivity decreased as activation time increased. Uncured mixture viscosity exhibited a strong dependence on CNT loading and applied strain, with activation time being found to significantly reduce the viscosity of the uncured mixture and surface profile of cured composite films. In all cases, cured composites featured improved electrical conductivity over the uncured mixtures. Factors contributing to the observed behavior are discussed. Raman analysis, optical microscopy of CNT networks, and data from silica bead mixing and dispersion studies are presented to contextualize the results.
Divine Discomfort: A Relational Encounter with Multi-Generational and Multi-Layered Trauma
Authors: Thesnaar Christoffel H.
Published: March 2022

The COVID-19 pandemic has been, and will continue to be, exposed to young democracies who are grappling with deep-seated multi-generational and multi-layered traumas which are embedded in past and present conflicts as well as injustices. In the lead-up to the COVID-19 pandemic, South Africa, being a young democracy, has experienced an increase in anger, violence and vengeance due to on-going poverty, lack of service delivery, housing and land, etc., at all levels of society. The COVID-19 pandemic has exacerbated the injustices that are based on the legacy of generational trauma and pain that are caused mainly by an unjust political system, centuries of colonialism, violence, and conflict. These injustices have also exposed the commitment and promises that the religious sector made, during the hearing of the faith communities at the Truth and Reconciliation Commission (TRC), to the reconstruction and development of the country as well as to reconciliation and healing of the nation. Since South Africa became a democracy, the transition process, the first democratic election, the TRC process, political promises, corruption and currently the COVID-19 pandemic have restrained the state of trauma in the country. This restraint has led to a state of frozenness. This contribution argues that the concept of divine discomfort and specifically the notions of accountability and justice can contribute to exploring new ways for religion to deal with the eruption of multi-generational and multi-layered ‘frozen trauma’.
Towards Early Detection of Tropospheric Aerosol Layers Using Monitoring with Ceilometer, Photometer, and Air Mass Trajectories
Authors: Adam Mariana , Fragkos Konstantinos , Binietoglou Ioannis , Wang Dongxiang , Stachlewska Iwona S. , Belegante Livio , Nicolae Victor
Published: March 2022

A near-real-time automatic detection system, based on the synergy of continuous measurements taken by a ceilometer and a photometer, has been implemented in order to detect lofted atmospheric aerosol layers and estimate the aerosol load. When heavy-loaded conditions are detected (defined by a significant deviation of the optical properties from a 10-year climatology), obtained for aerosol layers above 2500 m, an automatic alert is sent to scientists of the Romanian Lidar Network (ROLINET) to further monitor the event. The Hybrid Single-Particle Lagrangian Integrated Trajectory (HYSPLIT) back-trajectory calculations are used to establish the possible pollution source. The aerosol transport events are considered to be major when various optical properties provided by the photometer are found outside the climatological values. The aerosol types over the three years for all the events identified revealed that the contribution to the pollution was 31%, 9%, and 60% from marine, dust, and continental types. Considering only the ‘outside climatology limits’ events, the respective contribution was 15%, 12%, and 73% for marine, dust, and continental types, respectively.
Estimation of Aerosol Extinction Coefficient Using Camera Images and Application in Mass Extinction Efficiency Retrieval
Authors: Shin Juseon , Kim Dukhyeon , Noh Youngmin
Published: March 2022

In this study, we attempted to calculate the extinction parameters of PM2.5 using images from a commercial camera. The photo pixels provided information on the characteristics of the objects (i.e., the reflectivity, transmittance, or extinction efficiency) and ambient brightness. Using the RGB values of pixels, we calculated the extinction coefficient and efficiency applied to the mass concentration of PM2.5. The calculated extinction coefficient of PM2.5 determined from the camera images had a higher correlation with the PM2.5 mass concentration (R2 = 0.7) than with the visibility data, despite the limited mass range. Finally, we identified that the method of calculating extinction parameters using the effective wavelength of RGB images could be applied to studies of changes in the atmosphere and aerosol characteristics. The mass extinction efficiency of PM2.5, derived from images, and the mass concentration of PM2.5 was (10.8 ± 6.9) m2 g−1, which was higher than the values obtained in Northeast Asia by previous studies. We also confirmed that the dry extinction efficiency of PM2.5, applied with a DRH of 40%, was reduced to (6.9 ± 5.0) m2 g−1. The extinction efficiencies of PM2.5, calculated in this study, were higher than those reported in previous other studies. We inferred that high extinction efficiency is related to changes in size or the composition of aerosols; therefore, an additional long-term study must be conducted.
Combining Object-Based Machine Learning with Long-Term Time-Series Analysis for Informal Settlement Identification
Authors: Fallatah Ahmad , Jones Simon , Wallace Luke , Mitchell David
Published: March 2022

Informal settlement mapping is essential for planning, as well as resource and utility management. Developing efficient ways of determining the properties of informal settlements (when, where, and who) is critical for upgrading services and planning. Remote sensing data are increasingly used to understand built environments. In this study, we combine two sources of data, very-high-resolution imagery and time-series Landsat data, to identify and describe informal settlements. The indicators characterising informal settlements were grouped into four different spatial and temporal levels: environment, settlement, object and time. These indicators were then used in an object-based machine learning (ML) workflow to identify informal settlements. The proposed method had a 95% overall accuracy at mapping informal settlements. Among the spatial and temporal levels examined, the contribution of the settlement level indicators was most significant in the ML model, followed by the object-level indicators. Whilst the temporal level did not contribute greatly to the classification of informal settlements, it provided a way of understanding when the settlements were formed. The adaptation of this method would allow the combination of a wide-ranging and diverse group of indicators in a comprehensive ML framework.
Adaptive Square-Root Unscented Kalman Filter Phase Unwrapping with Modified Phase Gradient Estimation
Authors: Zhang Yansuo , Zhang Shubi , Gao Yandong , Li Shijin , Jia Yikun , Li Minggeng
Published: March 2022

Phase unwrapping (PU) is a key program in data processing in the interferometric synthetic aperture radar (InSAR) technique, and its accuracy directly affects the quality of final SAR data products. However, PU in regions with large gradient changes and high noise has always been a difficult problem. To overcome the limitation, this article proposes an adaptive square-root unscented Kalman filter PU method. Specifically, a modified phase gradient estimation (PGE) algorithm is proposed, in which a Butterworth low-pass filter is embedded, and the PGE window can be adaptively adjusted according to phase root-mean-square errors of pixels. Furthermore, the outliers of the PGE results are detected and revised to obtain high-precision vertical and horizontal phase gradients. Finally, the unwrapped phase is calculated by the adaptive square-root unscented Kalman filter method. To the best of our knowledge, this article is the first to combine the modified PGE with an adaptive square-root unscented Kalman filter for PU. Two sets of simulated data and a set of TerraSAR-X/TanDEM-X real data were used for experimental verification. The experimental results demonstrated that the various improvement measures proposed in this article were effective. Additionally, compared with the minimum-cost flow algorithm (MCF), statistical-cost network-flow algorithm (SNAPHU) and unscented Kalman filter PU (UKFPU), the proposed method had better accuracy and model robustness.
Banana Fusarium Wilt Disease Detection by Supervised and Unsupervised Methods from UAV-Based Multispectral Imagery
Authors: Zhang Shimin , Li Xiuhua , Ba Yuxuan , Lyu Xuegang , Zhang Muqing , Li Minzan
Published: March 2022

Banana Fusarium wilt (BFW) is a devastating disease with no effective cure methods. Timely and effective detection of the disease and evaluation of its spreading trend will help farmers in making right decisions on plantation management. The main purpose of this study was to find the spectral features of the BFW-infected canopy and build the optimal BFW classification models for different stages of infection. A RedEdge-MX camera mounted on an unmanned aerial vehicle (UAV) was used to collect multispectral images of a banana plantation infected with BFW in July and August 2020. Three types of spectral features were used as the inputs of classification models, including three-visible-band images, five-multispectral-band images, and vegetation indices (VIs). Four supervised methods including Support Vector Machine (SVM), Random Forest (RF), Back Propagation Neural Networks (BPNN) and Logistic Regression (LR), and two unsupervised methods including Hotspot Analysis (HA) and Iterative Self-Organizing Data Analysis Technique Algorithm (ISODATA) were adopted to detect the BFW-infected canopies. Comparing to the healthy canopies, the BFW-infected canopies had higher reflectance in the visible region, but lower reflectance in the NIR region. The classification results showed that most of the supervised and unsupervised methods reached excellent accuracies. Among all the supervised methods, RF based on the five-multispectral-band was considered as the optimal model, with higher overall accuracy (OA) of 97.28% and faster running time of 22 min. For the unsupervised methods, HA reached high and balanced OAs of more than 95% based on the selected VIs derived from the red and NIR band, especially for WDRVI, NDVI, and TDVI. By comprehensively evaluating the classification results of different metrics, the unsupervised method HA was recommended for BFW recognition, especially in the late stage of infection; the supervised method RF was recommended in the early stage of infection to reach a slightly higher accuracy. The results found in this study could give advice for banana plantation management and provide approaches for plant disease detection.
A Methodology for Simply Evaluating the Safety of a Passenger Ship Stability Using the Index for the Intact Stability Appraisal Module
Authors: Woo Donghan , Im Nam-Kyun
Published: March 2022

To evaluate the safety of passenger ships’ stability, ten stability parameters should be calculated. However, since the process for calculating all stability parameters is complex without a ship loading program, a convenient methodology to simply calculate them and evaluate the safety condition of a passenger ship is required to alert the hazard to a captain, officer, and crew. The Index for Passenger Ship Intact Stability Appraisal Module (IPSAM) is proposed herein. According to the value of a passenger ship’s metacentric height (GM) which could be calculated by the ship’s roll period measured by sensors in real-time, IPSAM simply calculates nine intact stability parameters except for AnglemaxGZ and proposes the present stability status as a Single Intact Stability Index (SISI). It helps crews easily recognize the safety of passenger ships’ stability as a decision support system in real-time. Based on the intact stability parameters of 331 loading conditions of 11 passenger ships, empirical formulas for IPSAM were derived. To verify the empirical formulas of IPSAM, the stability parameters of a passenger ship in 20 loading conditions were calculated using proposed empirical formulas and the principal calculation methods respectively, then compared. Additionally, the result of the SISI of 20 loading conditions successfully indicates the danger as the value of the SISI under 1.0 of the three loading conditions that do not satisfy the IMO intact stability requirements.