bluuebunny/crossref_metadata_2025 huggingface dataset:
FDM Layering Deposition Effects on Mechanical Response of TPU Lattice Structures
Authors: Ursini Chiara , Collini Luca
Published: September 2021

Nowadays, fused deposition modeling additive technology is becoming more and more popular in parts manufacturing due to its ability to reproduce complex geometries with many different thermoplastic materials, such as the TPU. On the other hand, objects obtained through this technology are mainly used for prototyping activities. For this reason, analyzing the functional behavior of FDM parts is still a topic of great interest. Many studies are conducted to broaden the spectrum of materials used to ensure an ever-increasing use of FDM in various production scenarios. In this study, the effects of several phenomena that influence the mechanical properties of printed lattice structures additively obtained by FDM are evaluated. Three different configurations of lattice structures with designs developed from unit cells were analyzed both experimentally and numerically. As the main result of the study, several parameters of the FDM process and their correlation were identified as possible detrimental factors of the mechanical properties by about 50% of the same parts used as isotropic cell solids. The best parameter configurations in terms of mechanical response were then highlighted by numerical analysis.
Assessment of the Potential Ability to Penetrate into the Hard Tissues of the Root of an Experimental Preparation with the Characteristics of a Dental Infiltratant, Enriched with an Antimicrobial Component—Preliminary Study
Authors: Fischer Małgorzata , Skucha-Nowak Małgorzata , Chmiela Bartosz , Korytkowska-Wałach Anna
Published: September 2021

Infiltration is a method of penetration with a low viscosity resin that penetrates deep into demineralised tooth tissue and fills the intergranular spaces, hence reducing porosity. Carious lesions initially located at the enamel–cement junction are usually found in elderly patients. Those spots are predisposed to bacterial adhesion originating both from biofilm and from gingival pocket bacteria. The aim of this study was to evaluate the penetration of an experimental preparation, which has the characteristics of a dental infiltrant, enriched with an antibacterial component, into the decalcified root cement tissues of extracted human teeth in elderly patients. An experimental preparation with the characteristics of a dental infiltrant was prepared, applied, and polymerised on the surface of extracted, previously decalcified human teeth. The control sample was Icon (DMG, Hamburg, Germany). The ability of the preparations to penetrate deep into the root cement was evaluated using scanning electron and light microscopy. The study showed that an experimental preparation could potentially be used for treatment of early carious lesions within the tooth root in elderly patients, among others, as it penetrates deep into demineralised tissues. More research is needed.
Porous Materials Based on Poly(methylvinylsiloxane) Cross-Linked with 1,3,5,7-Tetramethylcyclotetrasiloxane in High Internal Phase Emulsion as Precursors to Si-C-O and Si-C-O/Pd Ceramics
Authors: Mrówka Jan , Partyka Janusz , Hasik Magdalena
Published: September 2021

Polysiloxane networks were prepared by hydrosilylation of poly(methylvinylsiloxane) (V3 polymer) with 1,3,5,7-tetramethylcyclotetrasiloxane (D4H) at various Si-Vinyl: Si-H groups molar ratios in water-in-oil high internal phase emulsion (HIPE). Curing the emulsions followed by removal of water led to foamed cross-linked polysiloxane systems differing in the cross-linking degrees, as well as residual Si-H and Si-Vinyl group concentrations. Treatment of thus obtained materials in Pd(OAc)2 solution in tetrahydrofuran resulted in the formation of porous palladium/polymer nanocomposites with different Pd contents (1.09–1.70 wt %). Conducted investigations showed that pyrolysis of the studied materials at 1000 °C in argon atmosphere leads to porous Si-C-O and Si-C-O/Pd ceramics containing amorphous carbon and graphitic phases. Thermogravimetric (TG) analysis of the starting cross-linked polymer materials and those containing Pd nanoparticles revealed that the presence of palladium deteriorates thermal stability and decreases ceramic yields of preceramic networks. The extent of this effect depends on polymer cross-linking density in the system.
Enhanced Grain Refinement and Precipitation of the IEECAPed Mg-Sm-Zn-Zr Alloy by Nd Addition
Authors: Liu Kun , Zhao Sicong , Wang Changliang , Wang Liping , Feng Yicheng , Liu Dongrong , Li Jingfang , Wang Zhiwei
Published: September 2021

Achieving magnesium-rare earth alloys with excellent mechanical properties remains a challenging goal in the aerospace industry. The integrated extrusion and equal channel angular pressing were employed to refine grain and improve the mechanical properties of Mg-xNd-2.0Sm-0.4Zn-0.4Zr alloys. The effect of Nd element on microstructure and mechanical properties of the extruded and subsequently aged alloys were carried out by varying the amount of the Nd element from 0 wt.% to 2.5 wt.%. The optical microscopy results indicated that the grain size was remarkably refined by the addition of Nd element. The grain size decreased from 29.7 μm to 10.9 μm with increasing of the Nd element from 0 wt.% to 2.5 wt.%. The transmission electron microscopy results showed that the nano-scaled basal lamellar precipitates, prismatic lamellar precipitates and granular precipitates were formed in α-Mg matrix. The amount of the precipitates increased significantly by the addition of Nd. Moreover, the strength of the alloys significantly improved with Nd. Superior strength and considerable plasticity were obtained as the content of Nd element reached 2.0 wt.%, while the tensile strength of the Mg-2.0Nd-Sm-Zn-Zr alloy (315 ± 5 MPa) increased by 35.8% with respect to the Nd-free alloy (232 ± 3 MPa).
Model-Free Predictive Current Control of Synchronous Reluctance Motor Drives for Pump Applications
Authors: De Martin Ismaele Diego , Pasqualotto Dario , Tinazzi Fabio , Zigliotto Mauro
Published: September 2021

Climate changes and the lack of running water across vast territories require the massive use of pumping systems, often powered by solar energy sources. In this context, simple drives with high-efficiency motors can be expected to take hold. It is important to emphasise that simplicity does not necessarily lie in the control algorithm itself, but in the absence of complex manual calibration. These characteristics are met by synchronous reluctance motors provided that the calibration of the current loops is made autonomous. The goal of the present research was the development of a current control algorithm for reluctance synchronous motors that does not require an explicit model of the motor, and that self-calibrates in the first moments of operation without the supervision of a human expert. The results, both simulated and experimental, confirm this ability. The proposed algorithm adapts itself to different motor types, without the need for any initial calibration. The proposed technique is fully within the paradigm of smarter electrical drives, which, similarly to today’s smartphones, offer advanced performance by making any technological complexity transparent to the user.
Two-Age-Structured COVID-19 Epidemic Model: Estimation of Virulence Parameters to Interpret Effects of National and Regional Feedback Interventions and Vaccination
Authors: Verrelli Cristiano , Della Rossa Fabio
Published: September 2021

The COVID-19 epidemic has recently led in Italy to the implementation of different external strategies in order to limit the spread of the disease in response to its transmission rate: strict national lockdown rules, followed first by a weakening of the social distancing and contact reduction feedback interventions and finally the implementation of coordinated intermittent regional actions, up to the application, in this last context, of an age-stratified vaccine prioritization strategy. This paper originally aims at identifying, starting from the available age-structured real data at the national level during the specific aforementioned scenarios, external-scenario-dependent sets of virulence parameters for a two-age-structured COVID-19 epidemic compartmental model, in order to provide an interpretation of how each external scenario modifies the age-dependent patterns of social contacts and the spread of COVID-19.
Retrial Queues with Unreliable Servers and Delayed Feedback
Authors: Melikov Agassi , Aliyeva Sevinj , Sztrik Janos
Published: September 2021

In this paper, models of unreliable multi-server retrial queues with delayed feedback are examined. The Bernoulli retrial is allowed upon the arrival of both primary (from outside) and feedback customers (from orbit), as well as the Bernoulli feedback that may occur after each service in this system. Servers can break down both during the service of customers and when they are idle. If a server breaks down during the service of a customer, then the interrupted customer, in accordance with the Bernoulli scheme, decides either to leave the system or join a common orbit of retrial and feedback customers. An approximate method, based on the space merging approach of three-dimensional Markov chains, is proposed for the calculation of the steady-state probabilities, as well as performance measures of the system. The results of the numerical experiments are demonstrated.
Inferential Reasoning of Secondary School Mathematics Teachers on the Chi-Square Statistic
Authors: Lugo-Armenta Jesús Guadalupe , Pino-Fan Luis Roberto
Published: September 2021

Statistics education has investigated how to promote formal inferential reasoning from informal inferential reasoning. Nevertheless, there is still a need for proposals that explore and progressively develop inferential reasoning of students and teachers. Concerning this, the objective of this article is to characterize the inferential reasoning that secondary school mathematics teachers show in the practices that they develop to solve problems regarding the Chi-square statistic. To achieve this, we use theoretical and methodological notions introduced by the onto-semiotic approach of mathematics knowledge and instruction. In particular, we have taken a theoretical proposal of levels of inferential reasoning for the Chi-square statistic. Based on the results, the main conclusion was that the proposal above effectively predicted the teachers’ practices, allowing us to distinguish characteristic elements of the levels of inferential reasoning.
Evaluating Appointment of Division Managers Using Fuzzy Multiple Attribute Decision Making
Authors: Chen Hsu-Lin , Hu Yi-Chung , Lee Ming-Yen
Published: September 2021

Subsidiaries typically start out as a company division. As the company expands its product lines, the regions it operates in, or the customers it serves, the company is likely to combine the related research and development, procurement, production, and sales departments into a relatively discrete organizational structure. As such, the head of the division is often of equal importance as the company president. In particular, when the product has a competitive advantage, the head of the division has more authority in the company’s future operational planning. Thus, when a company has a multidivisional organizational structure, the heads of those divisions typically have considerable responsibilities. In this study, literature data were combined with a fuzzy Delphi expert questionnaire survey to determine the constructs and criteria for assessing candidates for division manager. Subsequently, the fuzzy decision-making trial and evaluation laboratory (DEMATEL) and the fuzzy DEMATEL-based analytic network process were used to identify the causal relationships between criteria and their weights, and the fuzzy technique for the order of preference by similarity to ideal solution was used to rank the solutions to approximate the company’s optimal candidate for division manager and provide the ideal decision-making solutions, which may offer companies with the reference of selecting the senior executives.
Periodic Points of Modular Firmly Mappings in the Variable Exponent Sequence Spaces ℓp(·)
Authors: Abdou Afrah A. N. , Khamsi Mohamed A.
Published: September 2021

In this work, we investigate the existence of periodic points of mappings defined on nonconvex domains within the variable exponent sequence spaces ℓp(·). In particular, we consider the case of modular firmly nonexpansive and modular firmly asymptotically nonexpansive mappings. These kinds of results have never been obtained before.
The Cost of Work Discrimination: A Market Capture Differential Game Model
Authors: García-Meza Mario Alberto
Published: September 2021

Discrimination in the workplace can be a source of opportunity costs for firms that desire to enter a new market. In this article, we model how an exogenous technological change introduces both new potential workers in the labor market and, as the economy grows, a new set of consumers for firms to conquer. We then use a differential model to show how the payoff of a firm that discriminates in the labor market loses potential market from this same demographic. Our results imply that anti-discriminatory policies within the firm constitute an important element for the solution of this problem, and that there might be incentives for the firms to apply such policies.
Fuzzy Ensemble of Multi-Criteria Decision Making Methods for Heating Energy Transition in Danish Households
Authors: Wen Qianyun , Yan Qiyao , Qu Junjie , Liu Yang
Published: September 2021

More than 110 countries, including 500 cities worldwide, have set the goal of reaching carbon neutrality. Heating contributes to most of the residential energy consumption and carbon emissions. The green energy transition of fossil-based heating systems is needed to reach the emission goals. However, heating systems vary in energy source, heating technology, equipment location, and these complexities make it challenging for households to compare heating systems and make decisions. Hence, a decision support tool that provides a generalized ranking of individual heating alternatives is proposed for households as decision makers to identify the optimal choice. This paper presents an analysis of 13 heating alternatives and 19 quantitative criteria in technological, environmental, and financial aspects, combines ideal solution-based multi-criteria decision making with 6 weighting methods and 4 normalization methods, and introduces ensemble learning with a fuzzy membership function derived from Cauchy distribution to finalize the ultimate ranking. The robustness of the proposed method is verified by three sensitive analyses from different aspects. Air-to-water heat pump, solar heating and direct district heating are the top three rankings in the final result under Danish national average data. A framework is designed to guide decision makers to apply this ranking guideline with their practical, feasible situations.
Weighted Estimates for Iterated Commutators of Riesz Potential on Homogeneous Groups
Authors: Chen Daimei , Chen Yanping , Wang Teng
Published: September 2021

In this paper, we study the two weight commutators theorem of Riesz potential on an arbitrary homogeneous group H of dimension N. Moreover, in accordance with the results in the Euclidean space, we acquire the quantitative weighted bound on homogeneous group.
Trikoramides B–D, Bioactive Cyanobactins from the Marine Cyanobacterium Symploca hydnoides
Authors: Phyo Ma Yadanar , Goh Teo Min Ben , Goh Jun Xian , Tan Lik Tong
Published: September 2021

Three new cyanobactins, trikoramides B (1)–D (3), have been isolated from the marine cyanobacterium, Symploca hydnoides, following a preliminary bioassay-guided isolation of the two most active polar fractions based on the brine shrimp toxicity assay. These new cyanobactins are new analogues of the previously reported cytotoxic trikoramide A (4) with differences mainly in the C-prenylated cyclotryptophan unit. Their planar structures were elucidated from their 1D and 2D NMR spectral data in combination with the HRMS/MS data. Marfey’s method, 2D NOESY NMR spectroscopic and ECD spectra analyses were used to determine the absolute stereochemistry of trikoramides B (1)–D (3). Trikoramides B (1) and D (3) exhibited cytotoxicity against MOLT-4 acute lymphoblastic leukemia cell line with IC50 values of 5.2 µM and 4.7 µM, respectively. Compounds 1 and 3 were also evaluated for their quorum-sensing inhibitory assay based on the Pseudomonas aeruginosa PAO1 lasB-gfp and rhlA-gfp bioreporter strains. Although trikoramide B (1) exhibited weak quorum-sensing inhibitory activity, the Br-containing trikoramide D (3) exhibited moderate to significant dose-dependent quorum-sensing inhibitory activities against PAO1 lasB-gpf and rhlA-gfp bioreporter strains with IC50 values of 19.6 µM and 7.3 µM, respectively.
Fabrication, Optimization, and Performance of a TiO2 Coated Bentonite Membrane for Produced Water Treatment: Effect of Grafting Time
Authors: Mohamad Esham Mohamad Izrin , Ahmad Abdul Latif , Othman Mohd Hafiz Dzarfan
Published: September 2021

The main problem usually faced by commercial ceramic membranes in the treatment of produced water (PW) is low water flux even though ceramic membrane was well-known with their excellent mechanical, thermal, and chemical properties. In the process of minimizing the problem faced by commercial ceramic membranes, titanium dioxide (TiO2) nanocomposites, which synthesized via a sol-gel method, were deposited on the active layer of the hydrolysed bentonite membrane. This paper studied the influence of grafting time of TiO2 nanocomposite on the properties and performance of the coated bentonite membranes. Several characterizations, which are Fourier transform infrared (FTIR), scanning electron microscopy (SEM), energy-dispersive X-ray Spectroscopy (EDX), contact angle, porosity, and average pore size, were applied to both pristine and coated bentonite membranes to compare the properties of the membranes. The deposition of TiO2 nanoparticles on the surface of the coated bentonite membranes was successfully confirmed by the characterization results. The pure water flux performance showed an increment from 262.29 L h−1 m−² bar−1 (pristine bentonite membrane) to 337.05 L h−1 m−² bar−1 (Ti-Ben 30) and 438.33 L h−1 m−² bar−1 (Ti-Ben 60) as the grafting time increase but when the grafting time reached 90 min (Ti-Ben 90), the pure water flux was decreased to 214.22 L h−1 m−² bar−1 which is lower than the pristine membrane. The oil rejection performance also revealed an increase in the oil rejection performance from 95 to 99%. These findings can be a good example to further studies and exploit the advantages of modified ceramic membranes in PW treatment.
Enhancing the Cell-Free Expression of Native Membrane Proteins by In Silico Optimization of the Coding Sequence—An Experimental Study of the Human Voltage-Dependent Anion Channel
Authors: Zayni Sonja , Damiati Samar , Moreno-Flores Susana , Amman Fabian , Hofacker Ivo , Jin David , Ehmoser Eva-Kathrin
Published: September 2021

Membrane proteins are involved in many aspects of cellular biology; for example, they regulate how cells interact with their environment, so such proteins are important drug targets. The rapid advancement in the field of immune effector cell therapy has been expanding the horizons of synthetic membrane receptors in the areas of cell-based immunotherapy and cellular medicine. However, the investigation of membrane proteins, which are key constituents of cells, is hampered by the difficulty and complexity of their in vitro synthesis, which is of unpredictable yield. Cell-free synthesis is herein employed to unravel the impact of the expression construct on gene transcription and translation, without the complex regulatory mechanisms of cellular systems. Through the systematic design of plasmids in the immediacy of the start of the target gene, it was possible to identify translation initiation and the conformation of mRNA as the main factors governing the cell-free expression efficiency of the human voltage-dependent anion channel (VDAC), which is a relevant membrane protein in drug-based therapy. A simple translation initiation model was developed to quantitatively assess the expression potential for the designed constructs. A scoring function that quantifies the feasibility of the formation of the translation initiation complex through the ribosome–mRNA hybridization energy and the accessibility of the mRNA segment binding to the ribosome is proposed. The scoring function enables one to optimize plasmid sequences and semi-quantitatively predict protein expression efficiencies. This scoring function is publicly available as webservice XenoExpressO at University of Vienna, Austria.
Molecular Dynamics Simulation of 2-Benzimidazolyl-Urea with DPPC Lipid Membrane and Comparison with a Copper(II) Complex Derivative
Authors: Rossos Georgios , Hadjikakou Sotiris K. , Kourkoumelis Nikolaos
Published: September 2021

Benzimidazole derivatives have gained attention recently due to their wide pharmacological activity acting as anti-inflammatory, hypotensive, analgesic, and anti-aggregatory agents. They are also common ligands in transition metal coordination chemistry, forming complex compounds with enhanced biological properties, especially in targeted cancer therapy. A key issue to understand anti-tumour effects is drug permeability through cellular membranes, as poor permeability outcomes can avert further futile drug development. In this work, we conducted atomistic molecular dynamics (MD) simulations and biased MD simulations to explore the interactions of 2-benzimidazolyl-urea with a phospholipid bilayer (dipalmitoylphosphatidylcholine, DPPC) together with a previously synthesized copper(II) complex compound. The aim was to study the permeability of these compounds by assessing their free energy profile along the bilayer normal. The simulations indicated that both the ligand (2-benzimidazolyl-urea, BZIMU) and the complex show a similar behaviour, yielding high energy barriers for the permeation process. However, with increasing concentration of BZIMU, the molecules tend to aggregate and form a cluster, leading to the formation of a pore. Clustering and pore formation can possibly explain the previously observed cytotoxicity of the BZIMU molecule via membrane damage.
Fast Image Classification for Grain Size Determination
Authors: Lee Jen-Chun , Hsu Hsiao-Hung , Liu Shang-Chi , Chen Chung-Hsien , Huang Huang-Chu
Published: September 2021

With the increasing application of steel materials, the metallographic analysis of steel has gained importance. At present, grain size analysis remains the task of experts who must manually evaluate photos of the structure. Given the software currently available for this task, it is impossible to effectively determine the grain size because of the limitations of traditional algorithms. Artificial intelligence is now being applied in many fields. This paper uses the concept of deep learning to propose a fast image classifier (FIC) to classify grain size. We establish a classification model based on the grain size of steel in metallography. This model boasts high performance, fast operation, and low computational costs. In addition, we use a real metallographic dataset to compare FIC with other deep learning network architectures. The experimental results show that the proposed method yields a classification accuracy of 99.7%, which is higher than existing methods, and boasts computational demands, which are far lower than with other network architectures. We propose a novel system for automatic grain size determination as an application for metallographic analysis.
Calculation of Thermodynamic Properties of Metals and Their Binary Alloys by the Perturbation Theory
Authors: Bogdanova Youlia Andreevna , Gubin Sergey Aleksandrovich , Maklashova Irina Vladimirovna
Published: September 2021

This paper presents the results of calculating the thermodynamic properties of aluminum, copper, and their binary alloys under isothermal and shock compression. The calculations were performed by a theoretical equation of state based on perturbation theory. The pair Morse potential was used to describe the intermolecular interaction in metals. The calculation results are in good agreement with the experimental data and the results of molecular dynamics modeling performed in this work using the LAMMPS software package. Furthermore, it is shown that the equation of state based on the perturbation theory with the corresponding potential of intermolecular interaction can be used to calculate the thermodynamic properties of gaseous (fluid) systems and pure metals and their binary alloys.
Sub-Cellular Metabolomics Contributes Mitochondria-Specific Metabolic Insights to a Mouse Model of Leigh Syndrome
Authors: van der Walt Gunter , Lindeque Jeremie Z. , Mason Shayne , Louw Roan
Published: September 2021

Direct injury of mitochondrial respiratory chain (RC) complex I by Ndufs4 subunit mutations results in complex I deficiency (CID) and a progressive encephalomyopathy, known as Leigh syndrome. While mitochondrial, cytosolic and multi-organelle pathways are known to be involved in the neuromuscular LS pathogenesis, compartment-specific metabolomics has, to date, not been applied to murine models of CID. We thus hypothesized that sub-cellular metabolomics would be able to contribute organelle-specific insights to known Ndufs4 metabolic perturbations. To that end, whole brains and skeletal muscle from late-stage Ndufs4 mice and age/sex-matched controls were harvested for mitochondrial and cytosolic isolation. Untargeted 1H-NMR and semi-targeted LC-MS/MS metabolomics was applied to the resulting cell fractions, whereafter important variables (VIPs) were selected by univariate statistics. A predominant increase in multiple targeted amino acids was observed in whole-brain samples, with a more prominent effect at the mitochondrial level. Similar pathways were implicated in the muscle tissue, showing a greater depletion of core metabolites with a compartment-specific distribution, however. The altered metabolites expectedly implicate altered redox homeostasis, alternate RC fueling, one-carbon metabolism, urea cycling and dysregulated proteostasis to different degrees in the analyzed tissues. A first application of EDTA-chelated magnesium and calcium measurement by NMR also revealed tissue- and compartment-specific alterations, implicating stress response-related calcium redistribution between neural cell compartments, as well as whole-cell muscle magnesium depletion. Altogether, these results confirm the ability of compartment-specific metabolomics to capture known alterations related to Ndufs4 KO and CID while proving its worth in elucidating metabolic compartmentalization in said pathways that went undetected in the diluted whole-cell samples previously studied.
SARS-CoV2 Infection Alters Tryptophan Catabolism and Phospholipid Metabolism
Authors: Kaur Gagandeep , Ji Xiangming , Rahman Irfan
Published: September 2021

Coronavirus disease 2019 (COVID-19) has so far infected hundreds of million individuals, with several million deaths worldwide. The lack of understanding of the disease pathophysiology and the host’s immune response has resulted in this rapid spread of the disease on a global scale. In this respect, we employed UPLC-MS to compare the metabolites in the serum from COVID-19-positive patients and COVID-19-recovered subjects to determine the metabolic changes responsible for an infection. Our investigations revealed significant increase in the levels of serum phospholipids including sphingomyelins, phosphatidylcholines and arachidonic acid in the serum of COVID-19-positive patients as compared to COVID-19-recovered individuals. We further show increased levels of tryptophan and its metabolites in the serum of COVID-19-positive patients thus emphasizing the role of tryptophan metabolism in the disease pathogenesis of COVID-19. Future studies are required to determine the changes in the lipid and tryptophan metabolism at various stages of COVID-19 disease development, progression and recovery to better understand the host–pathogen interaction and the long-term effects of a severe acute respiratory syndrome coronavirus 2 (SARS-CoV2) infection in humans.
Lipid Profiling in Cancer Diagnosis with Hand-Held Ambient Mass Spectrometry Probes: Addressing the Late-Stage Performance Concerns
Authors: Katz Lauren , Tata Alessandra , Woolman Michael , Zarrine-Afsar Arash
Published: September 2021

Untargeted lipid fingerprinting with hand-held ambient mass spectrometry (MS) probes without chromatographic separation has shown promise in the rapid characterization of cancers. As human cancers present significant molecular heterogeneities, careful molecular modeling and data validation strategies are required to minimize late-stage performance variations of these models across a large population. This review utilizes parallels from the pitfalls of conventional protein biomarkers in reaching bedside utility and provides recommendations for robust modeling as well as validation strategies that could enable the next logical steps in large scale assessment of the utility of ambient MS profiling for cancer diagnosis. Six recommendations are provided that range from careful initial determination of clinical added value to moving beyond just statistical associations to validate lipid involvements in disease processes mechanistically. Further guidelines for careful selection of suitable samples to capture expected and unexpected intragroup variance are provided and discussed in the context of demographic heterogeneities in the lipidome, further influenced by lifestyle factors, diet, and potential intersect with cancer lipid pathways probed in ambient mass spectrometry profiling studies.
Metabolomics and Inflammatory Mediator Profiling for the Differentiation of Life-Threatening and Non-Severe Appendicitis in the Pediatric Population
Authors: Shommu Nusrat S. , Blackwood Jaime , Jenne Craig N. , Joffe Ari R. , Martin Dori-Ann , Mickiewicz Beata , Brindle Mary , Eccles Robin , Vogel Hans J. , Thompson Graham C. ,   on behalf of the Alberta Sepsis Network
Published: September 2021

While children with appendicitis often have excellent clinical outcomes, some develop life-threatening complications including sepsis and organ dysfunction requiring pediatric intensive care unit (PICU) support. Our study applied a metabolomics and inflammatory protein mediator (IPM) profiling approach to determine the bio-profiles of children who developed severe appendicitis compared with those that did not. We performed a prospective case-control study of children aged 0–17 years with a diagnosis of appendicitis. Cases had severe disease resulting in PICU admission. Primary controls had moderate appendicitis (perforation without PICU); secondary controls had mild appendicitis (non-perforated). Serum samples were analyzed using Proton Nuclear Magnetic Resonance (1H NMR) Spectroscopy and Gas Chromatography-Mass Spectrometry (GC-MS); IPM analysis was performed using plasma bead-based multiplex profiling. Comparisons were made using multivariate data statistical analysis. Fifty-three children were included (15 severe, 38 non-severe). Separation between severe and moderate appendicitis demonstrated excellent sensitivity and specificity (100%, 88%; 14 compounds), separation between severe and mild appendicitis also showed excellent sensitivity and specificity (91%, 90%; 16 compounds). Biomarker patterns derived from metabolomics and IPM profiling are capable of distinguishing children with severe appendicitis from those with less severe disease. These findings provide an important first step towards developing non-invasive diagnostic tools for clinicians in early identification of children who are at a high risk of developing severe appendicitis.
Comparative Evaluation of Artificial Neural Networks and Data Analysis in Predicting Liposome Size in a Periodic Disturbance Micromixer
Authors: Ocampo Ixchel , López Rubén R. , Camacho-León Sergio , Nerguizian Vahé , Stiharu Ion
Published: September 2021

Artificial neural networks (ANN) and data analysis (DA) are powerful tools for supporting decision-making. They are employed in diverse fields, and one of them is nanotechnology; for example, in predicting silver nanoparticles size. To our knowledge, we are the first to use ANN to predict liposome size (LZ). Liposomes are lipid nanoparticles used in different biomedical applications that can be produced in Dean-Forces-based microdevices such as the Periodic Disturbance Micromixer (PDM). In this work, ANN and DA techniques are used to build a LZ prediction model by using the most relevant variables in a PDM, the Flow Rate Radio (FRR), and the Total Flow Rate (TFR), and the temperature, solvents, and concentrations were kept constant. The ANN was designed in MATLAB and fed data from 60 experiments with 70% training, 15% validation, and 15% testing. For DA, a regression analysis was used. The model was evaluated; it showed a 0.98147 correlation coefficient for training and 0.97247 in total data compared with 0.882 obtained by DA.
Characterization of Nickel Oxide Nanoparticles Synthesized under Low Temperature
Authors: Hong Sung-Jei , Mun Hyuk-Jun , Kim Byeong-Jun , Kim Young-Sung
Published: September 2021

In this study, ultrafine nickel oxide nanoparticles (NiO NPs) were well synthesized using a simple wet chemical method under low temperature, 300 °C. An Ni(OH)2 precursor was well precipitated by dropping NH4OH into an Ni(Ac)2 solution. TG-DTA showed that the weight of the precipitate decreases until 300 °C; therefore, the precursor was heat-treated at 300 °C. X-ray diffraction (XRD) patterns indicated that hexagonal-structured NiO NPs with (200) preferred orientation was synthesized. In addition, BET specific surface area (SSA) and HRTEM analyses revealed that spherical NiO NPs were formed with SSA and particle size of 60.14 m2/g and ca. 5–15 nm by using the low temperature method. FT-IR spectra of the NiO NPs showed only a sharp vibrating absorption peak at around 550 cm−1 owing to the Ni-O bond. Additionally, in UV-vis absorption spectra, the wavelength for absorption edge and energy band gap of the ultrafine NiO NPs was 290 nm and 3.44 eV.
Molecular Dynamics Insight into the Lipid II Recognition by Type A Lantibiotics: Nisin, Epidermin, and Gallidermin
Authors: Panina Irina , Taldaev Amir , Efremov Roman , Chugunov Anton
Published: September 2021

Lanthionine-containing peptides (lantibiotics) have been considered as pharmaceutical candidates for decades, although their clinical application has been restricted. Most lantibiotics kill bacteria via targeting and segregating of the cell wall precursor—membrane-inserted lipid II molecule—in some cases accompanied by pores formation. Nisin-like lantibiotics specifically bind to pyrophosphate (PPi) moiety of lipid II with their structurally similar N-terminal thioether rings A and B. Although possessing higher pore-forming capability, nisin, in some cases, is 10-fold less efficient in vivo as compared to related epidermin and gallidermin peptides, differing just in a few amino acid residues within their target-binding regions. Here, using molecular dynamics simulations, we investigated atomistic details of intermolecular interactions between the truncated analogues of these peptides (residues 1–12) and lipid II mimic (dimethyl pyrophosphate, DMPPi). The peptides adopt similar conformation upon DMPPi binding with backbone amide protons orienting into a single center capturing PPi moiety via simultaneous formation of up to seven hydrogen bonds. Epidermin and gallidermin adopt the complex-forming conformation twice as frequent as nisin does, enhancing the binding by the lysine 4 side chain. Introduction of the similar residue to nisin in silico improves the binding, providing ideas for further design of prototypic antibiotics.
Genomic Characterization of a Prophage, Smhb1, That Infects Salinivibrio kushneri BNH Isolated from a Namib Desert Saline Spring
Authors: Olonade Israel , van Zyl Leonardo Joaquim , Trindade Marla
Published: September 2021

Recent years have seen the classification and reclassification of many viruses related to the model enterobacterial phage P2. Here, we report the identification of a prophage (Smhb1) that infects Salinivibrio kushneri BNH isolated from a Namib Desert salt pan (playa). Analysis of the genome revealed that it showed the greatest similarity to P2-like phages that infect Vibrio species and showed no relation to any of the previously described Salinivibrio-infecting phages. Despite being distantly related to these Vibrio infecting phages and sharing the same modular gene arrangement as seen in most P2-like viruses, the nucleotide identity to its closest relatives suggest that, for now, Smhb1 is the lone member of the Peduovirus genus Playavirus. Although host range testing was not extensive and no secondary host could be identified for Smhb1, genomic evidence suggests that the phage is capable of infecting other Salinivibrio species, including Salinivibrio proteolyticus DV isolated from the same playa. Taken together, the analysis presented here demonstrates how adaptable the P2 phage model can be.
Imported Malaria in Portugal: Prevalence of Polymorphisms in the Anti-Malarial Drug Resistance Genes pfmdr1 and pfk13
Authors: Serrano Debora , Santos-Reis Ana , Silva Clemente , Dias Ana , Dias Brigite , Toscano Cristina , Conceição Cláudia , Baptista-Fernandes Teresa , Nogueira Fatima
Published: September 2021

Malaria is one of the ‘big three’ killer infectious diseases, alongside tuberculosis and HIV. In non-endemic areas, malaria may occur in travelers who have recently been to or visited endemic regions. The number of imported malaria cases in Portugal has increased in recent years, mostly due to the close relationship with the community of Portuguese language countries. Samples were collected from malaria-infected patients attending Centro Hospitalar Lisboa Ocidental (CHLO) or the outpatient clinic of Instituto de Higiene e Medicina Tropical (IHMT-NOVA) between March 2014 and May 2021. Molecular characterization of Plasmodium falciparum pfk13 and pfmdr1 genes was performed. We analyzed 232 imported malaria cases. The majority (68.53%) of the patients came from Angola and only three patients travelled to a non-African country; one to Brazil and two to Indonesia. P. falciparum was diagnosed in 81.47% of the cases, P. malariae in 7.33%, P. ovale 6.47% and 1.72% carried P. vivax. No mutations were detected in pfk13. Regarding pfmdr1, the wild-type haplotype (N86/Y184/D1246) was also the most prevalent (64.71%) and N86/184F/D1246 was detected in 26.47% of the cases. The typical imported malaria case was middle-aged male, traveling from Angola, infected with P. falciparum carrying wild type pfmdr1 and pfk13. Our study highlights the need for constant surveillance of malaria parasites imported into Portugal as an important pillar of public health.
Comparison of Conventional Molecular and Whole-Genome Sequencing Methods for Differentiating Salmonella enterica Serovar Schwarzengrund Isolates Obtained from Food and Animal Sources
Authors: Li I-Chen , Wu Rayean , Hu Chung-Wen , Wu Keh-Ming , Chen Zeng-Weng , Chou Chung-Hsi
Published: September 2021

Over the last decade, Salmonella enterica serovar Schwarzengrund has become more prevalent in Asia, Europe, and the US with the simultaneous emergence of multidrug-resistant isolates. As these pathogens are responsible for many sporadic illnesses and chronic complications, as well as outbreaks over many countries, improved surveillance is urgently needed. For 20 years, pulsed-field gel electrophoresis (PFGE) has been the gold standard for determining bacterial relatedness by targeting genome-wide restriction enzyme polymorphisms. Despite its utility, recent studies have reported that PFGE results correlate poorly with that of closely related outbreak strains and clonally dominant endemic strains. Due to these concerns, alternative amplification-based molecular methods for bacterial strain typing have been developed, including clustered regular interspaced short palindromic repeats (CRISPR) and multilocus sequence typing (MLST). Furthermore, as the cost of sequencing continues to decrease, whole genome sequencing (WGS) is poised to replace other molecular strain typing methods. In this study, we assessed the discriminatory power of PFGE, CRISPR, MLST, and WGS methods to differentiate between 23 epidemiologically unrelated S. enterica serovar Schwarzengrund isolates collected over an 18-year period from distinct locations in Taiwan. The discriminatory index (DI) of each method for different isolates was calculated, resulting in values between 0 (not discriminatory) and 1 (highly discriminatory). Our results showed that WGS has the greatest resolution (DI = 0.982) compared to PFGE (DI = 0.938), CRISPR (DI = 0.906), and MLST (DI = 0.463) methods. In conclusion, the WGS typing approach was shown to be the most sensitive for S. enterica serovar Schwarzengrund fingerprinting.
Molecular Characterization of Fungal Biodiversity in Long-Term Polychlorinated Biphenyl-Contaminated Soils
Authors: Marchal Camille , Germain Joaquim , Raveton Muriel , Lyonnard Blandine , Arnoldi Cindy , Binet Marie-Noëlle , Mouhamadou Bello
Published: September 2021

Polychlorinated biphenyls (PCBs) belong to the organic pollutants that are toxic to humans and harmful to environments. Numerous studies dealing with the impact of PCBs on soil microorganisms have focused on bacterial communities. The effects of PCBs on fungal communities in three different PCB-polluted soils from former industrial sites were investigated using high-throughput sequencing of the internal transcribed spacer 1 region. Significant differences in fungal alpha diversity were observed mainly due to soil physico-chemical properties. PCBs only influenced the richness of the fungal communities by increasing it. Fungal composition was rather strongly influenced by both PCBs and soil properties, resulting in different communities associated with each soil. Sixteen Ascomycota species were present in all three soils, including Stachybotrys chartarum, Fusarium oxysporum, Penicillium canescens, Penicillium chrysogenum,Penicillium citrosulfuratum and Penicillium brevicompactum, which are usually found in PCB-polluted soils, and Fusarium solani, Penicillium canescens, Penicillium citrosulfuratum and Penicillium chrysogenum, which are known PCB degraders. This study demonstrated that PCBs influence the richness and the composition of fungal communities. Their influence, associated with that of soil physico-chemical properties, led to distinct fungal communities, but with sixteen species common to the three soils which could be considered as ubiquitous species in PCB-polluted soils.
The Orogenic Crixás Gold Deposit, Goiás, Brazil: A Review and New Constraints on the Structural Control of Ore Bodies
Authors: Ulrich Stanislav , Hageman Steffen , Marques Juliana Charão , Figueiredo Frederico Lana A. R. , Ramires João E. F. , Frantz José Carlos , Petersen Klaus
Published: September 2021

A review of the current knowledge of lithostratigraphy, geochronology, mineralogy, alteration, fluid chemistry and structural data is provided in order to discuss the main controls on mineralization in the Crixás gold deposit and the existing structural framework and evolution. Gold mineralization at Crixás represents orogenic upper mesothermal to lower hypothermal types developed within the overturned Paleoproterozoic (Rhyacian) stratigraphic sequence. The structural data indicates that upright folding of the stratigraphy and formation of a distinct S1 foliation characterizes D1 deformation. This controls the formation of laminated quartz veins, precipitation of Au-rich sulfides, and the development of NW trending orebodies. Localized F2 folding of D1 structures and strong L2 stretching lineations characterizes the D2 event. This localized F2 folding created oreshoots trending W-WNW within distinct orebodies. The D2 deformation is associated with the precipitation of native Au. The ‘bulk plunge’ of these orebodies is a combination of both plunges defined by D1 and D2 deformation events. A critical assessment of lithostratigraphic and structural data reveal two possible tectonic scenarios operating during the Paleoproterozoic. The first possible tectonic scenario considers sagduction and the development of a regional-scale synclinorium, followed by tilting and localized folding of D1 structures. The second scenario, which is similar to the current model, considers accretion producing a synclinorium, followed by thrusting. Based on the current knowledge, both models are considered to be permissible and a series of focused research studies are proposed to test both the current and the new tectonic models.
Rare Earths’ Recovery from Phosphogypsum: An Overview on Direct and Indirect Leaching Techniques
Authors: Mukaba Jean-Luc , Eze Chuks Paul , Pereao Omoniyi , Petrik Leslie Felicia
Published: September 2021

The need for rare earths elements (REEs) in high tech electrical and electronic based materials are vital. In the global economy, deposits of natural REEs are limited except for countries such as China, which has prompted current attempts to seek alternative resources of REEs. This increased the dependence on major secondary rare earth-bearing sources such as scrap alloy, battery waste, spent catalysts, fly ash, spent magnets, waste light-emitting diodes (LEDs), and phosphogypsum (PG) for a substantial recovery of REEs for use. Recycling of REEs from these alternative waste sources through hydrometallurgical processes is becoming a sustainable and viable approach due to the low energy consumption, low waste generation, few emissions, environmentally friendliness, and economically feasibility. Industrial wastes such as the PG generated from the production of phosphoric acid is a potential secondary resource of REEs that contains a total REE concentration of over 2000 mg/kg depending upon the phosphate ore from which it is generated. Due to trace concentration of REEs in the PG (normally < 0.1% wt.) and their tiny and complex occurrence as mineral phases the recovery process of REE from PG would be highly challenging in both technology and economy. Various physicochemical pre-treatments approaches have been used up to date to up-concentrate REEs from PG prior to their extraction. Methods such as carbonation, roasting, microwave heating, grinding or recrystallization have been widely used for this purpose. This present paper reviews recent literature on various techniques that are currently employed to up-concentrate REs from PG to provide preliminary insight into further critical raw materials recovery. In addition, the advantages and disadvantages of the different strategies are discussed as avenues for realization of REE recovery from PG at a larger scale. In all the different approaches, recrystallization of PG appears to show promising advantages due to both high REE recovery as well as the pure PG phase that can be obtained.