bluuebunny/crossref_metadata_2025 huggingface dataset:
Autoencoder-Based Visual Anomaly Localization for Manufacturing Quality Control
Authors: Mehta Devang , Klarmann Noah
Published: December 2023

Manufacturing industries require the efficient and voluminous production of high-quality finished goods. In the context of Industry 4.0, visual anomaly detection poses an optimistic solution for automatically controlled product quality with high precision. In general, automation based on computer vision is a promising solution to prevent bottlenecks at the product quality checkpoint. We considered recent advancements in machine learning to improve visual defect localization, but challenges persist in obtaining a balanced feature set and database of the wide variety of defects occurring in the production line. Hence, this paper proposes a defect localizing autoencoder with unsupervised class selection by clustering with k-means the features extracted from a pretrained VGG16 network. Moreover, the selected classes of defects are augmented with natural wild textures to simulate artificial defects. The study demonstrates the effectiveness of the defect localizing autoencoder with unsupervised class selection for improving defect detection in manufacturing industries. The proposed methodology shows promising results with precise and accurate localization of quality defects on melamine-faced boards for the furniture industry. Incorporating artificial defects into the training data shows significant potential for practical implementation in real-world quality control scenarios.
Dynamics of a Higher-Order Three-Dimensional Nonlinear System of Difference Equations
Authors: Hassani Murad Khan , Yazlik Yasin , Touafek Nouressadat , Abdelouahab Mohammed Salah , Mesmouli Mouataz Billah , Mansour Fatma E.
Published: December 2023

In this paper, we study the semi-cycle analysis of positive solutions and the asymptotic behavior of positive solutions of three-dimensional system of difference equations with a higher order under certain parametric conditions. Furthermore, we show the boundedness and persistence, the rate of convergence of the solutions and the global asymptotic stability of the unique equilibrium point of the proposed system under certain parametric conditions. Finally, for this system, we offer some numerical examples which support our analytical results.
Calculation of Stationary Magnetic Fields Based on the Improved Quadrature Formulas for a Simple Layer Potential
Authors: Reznichenko Igor , Podržaj Primož , Peperko Aljoša
Published: December 2023

This research deals with precision calculations of stationary magnetic fields of volumetric bodies. The electrostatics analogy allows for the use of a scalar magnetic potential, which reformulates the original task as a boundary value problem for the Laplace equation. We approach this with the boundary element method, specifically in distance ranges close to the magnetized surface, where existing standard numerical methods are known to struggle. This work presents an approach based on the improved quadrature formulas for the simple layer potential and its normal derivative. Numerical tests confirm significant improvements in calculating the field at any distance from the surface of the magnet.
Assessing Competitiveness in New Energy Vehicle Enterprises: A Group Decision Model with Interval Multiplicative Preference Relations
Authors: Zhang Huimin , Li Meng , Chen Wen
Published: December 2023

New energy vehicles (NEVs) are the main direction for the development of the global automobile industry. Evaluating and analyzing the competitiveness of new energy vehicle enterprises (NEVEs) is of great significance for promoting their development. In order to explore the current situation of NEVEs in Henan Province, this paper firstly constructs a competitiveness evaluation index system for NEVEs, comprising both quantitative and qualitative indexes. Then, a new definition of consistency, the consistency measure level, and corresponding improvement methods for interval multiplicative preference relations (IMPRs) are proposed. On this basis, fuzzy group decision-making models with IMPRs are constructed to deal with the ambiguity and uncertainty of the decision information, where consistency and consensus are both considered. In our case study, decision results are derived using Lingo 11.0 software. The results of this paper show that the degree of specialization has the greatest impact on the competitiveness of NEVEs, and some NEVEs are deficient in this regard. Related suggestions based on expert evaluation results are also provided. In addition, a comparison with other consistency improvement methods of IMPRs reveals that the methods proposed utilize the original information provided to decision-makers to the utmost degree.
Stochastic Forecasting of Regional Age-Specific Fertility Rates: An Outlook for German NUTS-3 Regions
Authors: Vanella Patrizio , Hassenstein Max J.
Published: December 2023

Regional fertility forecasts are important for long-term planning in a variety of fields that include future birth numbers in their forecast, such as school or kindergarten planning. They are one of the major components of regional population forecasts as well. Therefore, it is important to construct reliable forecasts that are based on sophisticated models that cover the high complexity of future regional fertility. We suggest a novel forecast model for forecasting regional age-specific fertility rates that covers long-term trends by time series models, demographic and regional correlations by principal component analysis, and future uncertainty by Monte Carlo simulation. The model is applied to all German NUTS-3 regions (districts/Kreise) simultaneously, where we forecast all regional age-specific fertility rates through the period of 2022–2045. The results from the simulations are presented via median predictions with 75% prediction intervals of the regional total fertility rates. The simulation shows strong regional heterogeneities in long-term fertility trends that are associated with the historical background of Germany, housing supply for families, opportunities for education, and the strength of labor markets, inter alia.
Review of Stochastic Dynamic Vehicle Routing in the Evolving Urban Logistics Environment
Authors: Mardešić Nikola , Erdelić Tomislav , Carić Tonči , Đurasević Marko
Published: December 2023

Urban logistics encompass transportation and delivery operations within densely populated urban areas. It faces significant challenges from the evolving dynamic and stochastic nature of on-demand and conventional logistics services. Further challenges arise with application doctrines shifting towards crowd-sourced platforms. As a result, “traditional” deterministic approaches do not adequately fulfil constantly evolving customer expectations. To maintain competitiveness, logistic service providers must adopt proactive and anticipatory systems that dynamically model and evaluate probable (future) events, i.e., stochastic information. These events manifest in problem characteristics such as customer requests, demands, travel times, parking availability, etc. The Stochastic Dynamic Vehicle Routing Problem (SDVRP) addresses the dynamic and stochastic information inherent in urban logistics. This paper aims to analyse the key concepts, challenges, and recent advancements and opportunities in the evolving urban logistics landscape and assess the evolution from classical VRPs, via DVRPs, to state-of-art SDVRPs. Further, coupled with non-reactive techniques, this paper provides an in-depth overview of cutting-edge model-based and model-free reactive solution approaches. Although potent, these approaches become restrictive due to the “curse of dimensionality”. Sacrificing granularity for scalability, researchers have opted for aggregation and decomposition techniques to overcome this problem and recent approaches explore solutions using deep learning. In the scope of this research, we observed that addressing real-world SDVRPs with a comprehensive resolution encounters a set of challenges, emphasising a substantial gap in the research field that warrants further exploration.
Antimicrobial Activity of Crataegi fructus Extract Used for Potential Application in the Prevention and Treatment of Oral Diseases
Authors: Nam Seoul-Hee
Published: December 2023

Background and Objectives: This study evaluated the antimicrobial effect and cytotoxic potential of the natural Crataegi fructus extract against Streptococcus mutans (S. mutans), the causative agent of dental caries, which is a typical oral disease, and Candida albicans (C. albicans), which causes oral candidiasis. Materials and Methods: Crataegi fructus was shaken in 70% ethanol for 12 h to obtain samples through enrichment and lyophilization. Then, 1, 5, 10, 20, 30, and 40 mg/mL of the Crataegi fructus extract were applied to S. mutans and C. albicans to demonstrate its antimicrobial effect after 24 h. The stability of Crataegi fructus extract on the survival rate of human keratinocytes (HaCaT) was confirmed using water-soluble tetrazolium salt (WST-1) analysis. A one-way ANOVA determined the difference between each group. A Tukey HSD test was performed as a post-hoc analysis at the 0.05 significance level. Results: Crataegi fructus extract showed antimicrobial effects against S. mutans and C. albicans that increased in a concentration-dependent manner. However, high concentrations affected cell growth and lowered cell survival. The half maximal inhibitory concentration (IC50 value) of Crataegi fructus extract showed a survival rate of 53.04% at a concentration of 30 mg/mL, which was found to be applicable. Conclusions: Thus, Crataegi fructus extract may be used as a natural material for the prevention and treatment of oral diseases. Crataegi fructus demonstrates optimal antimicrobial effects without affecting cell proliferation and growth at 30 mg/mL concentration.
Clinical Utility of Breast Ultrasound Images Synthesized by a Generative Adversarial Network
Authors: Zama Shu , Fujioka Tomoyuki , Yamaga Emi , Kubota Kazunori , Mori Mio , Katsuta Leona , Yashima Yuka , Sato Arisa , Kawauchi Miho , Higuchi Subaru , Kawanishi Masaaki , Ishiba Toshiyuki , Oda Goshi , Nakagawa Tsuyoshi , Tateishi Ukihide
Published: December 2023

Background and Objectives: This study compares the clinical properties of original breast ultrasound images and those synthesized by a generative adversarial network (GAN) to assess the clinical usefulness of GAN-synthesized images. Materials and Methods: We retrospectively collected approximately 200 breast ultrasound images for each of five representative histological tissue types (cyst, fibroadenoma, scirrhous, solid, and tubule-forming invasive ductal carcinomas) as training images. A deep convolutional GAN (DCGAN) image-generation model synthesized images of the five histological types. Two diagnostic radiologists (reader 1 with 13 years of experience and reader 2 with 7 years of experience) were given a reading test consisting of 50 synthesized and 50 original images (≥1-month interval between sets) to assign the perceived histological tissue type. The percentages of correct diagnoses were calculated, and the reader agreement was assessed using the kappa coefficient. Results: The synthetic and original images were indistinguishable. The correct diagnostic rates from the synthetic images for readers 1 and 2 were 86.0% and 78.0% and from the original images were 88.0% and 78.0%, respectively. The kappa values were 0.625 and 0.650 for the synthetic and original images, respectively. The diagnoses made from the DCGAN synthetic images and original images were similar. Conclusion: The DCGAN-synthesized images closely resemble the original ultrasound images in clinical characteristics, suggesting their potential utility in clinical education and training, particularly for enhancing diagnostic skills in breast ultrasound imaging.
Clinical Outcomes of Three versus Four Mini-Implants Retaining Mandibular Overdenture: A 5-Year Randomized Clinical Trial
Authors: Celebic Asja , Kovacic Ines , Petricevic Nikola , Alhajj Mohammed Nasser , Topic Jolanda , Junakovic Luka , Persic-Kirsic Sanja
Published: December 2023

Background and Objectives: Due to a lack of long-term clinical studies that would clarify whether the insertion of three mini-implants (MDIs) can be as successful treatment as the insertion of four MDIs for the retention of mandibular overdentures (ODs), this 5-year prospective cohort study was set up. Materials and Methods: Participants (n = 83) randomly received either four or three MDIs and a mandibular OD. Clinical examinations were performed at the baseline, as well as after one, three, and five years, respectively. A total of 73 participants (38 in the four-MDI and 35 in the three-MDI groups) partook in the study. The marginal bone level change, success and survival rates, and prosthodontic maintenance were assessed. Results: Repeated measures showed that the mean peri-implant bone loss increased progressively at a small amount over five years in both groups (four-MDI group = −0.36 ± 0.74; three-MDI group = −0.33 ± 0.27 mm; p < 0.05). However, an ANCOVA revealed no significant effects of the group (no significant difference between the three- and the four-MDI groups; F = 0.085; p = 0.771), gender (F = 0.023; p = 0.88), or covariate age (F = 1.95; p = 0.167) on the dependent variable: the 5-year MBL change. The success rate (together with successful survival) was 93.8% in the four-MDI group and 91.7% in the three-MDI group. The log-rank (Mantel–Cox) test revealed no significant differences between them (X2 = 0.373; p = 0.541). Conclusions: In patients with narrow ridges, the insertion of three MDIs in the mandible for overdenture retention can be equally as successful as the insertion of four MDIs.
Nisin Purification from a Cell-Free Supernatant by Electrodialysis in a Circular Economy Framework
Authors: Rulence Alexandre , Perreault Véronique , Thibodeau Jacinthe , Firdaous Loubna , Fliss Ismail , Bazinet Laurent
Published: December 2023

Nisin, an antimicrobial peptide produced by Lactococcus lactis strains, is a promising natural preservative for the food industry and an alternative to antibiotics for the pharmaceutical industry against Gram-positive bacteria. Nisin purification is commonly performed using salting out and chromatographic techniques, which are characterized by their low yields, the use of solvents and the production of large volumes of effluents. In the present work, the purification of nisin from a cell-free supernatant (CFS), after the production of nisin by fermentation on a whey permeate medium, was studied using ammonium sulfate precipitation and electrodialysis (ED) as a promising eco-friendly process for nisin purification. Results showed an increase in nisin precipitation using a 40% ammonium sulfate saturation (ASS) level with a purification fold of 73.8 compared with 34.5 and no purification fold for a 60% and 20% ASS level, respectively. The results regarding nisin purification using ED showed an increase in nisin purification and concentration fold, respectively, of 21.8 and 156 when comparing the final product to the initial CFS. Nisin-specific activity increased from 75.9 ± 4.4 to 1652.7 ± 236.8 AU/mg of protein. These results demonstrated the effectiveness of ED coupled with salting out for nisin purification compared with common techniques. Furthermore, the process was noteworthy for its relevance in a circular economy scheme, as it does not require any solvents and avoids generating polluting effluents. It can be employed for the purification of nisin and the recovery of salts from salting out, facilitating their reuse in a circular economy.
An Energy–Economic–Environment Tri-Objective Evaluation Method for Gas Membrane Separation Processes of H2/CO2
Authors: Bao Junjiang , Li Shuai , Zhang Xiaopeng , Zhang Ning
Published: December 2023

For pre-combustion carbon capture, the high syngas pressure provides a sufficient mass transfer driving force to make the gas membrane separation process an attractive option. Comparisons of combined different membrane materials (H2-selective and CO2-selective membranes) and membrane process layouts are very limited. Especially, the multi-objective optimization of such processes requires further investigation. Therefore, this paper proposes 16 two-stage combined membranes system for pre-combustion CO2 capture, including 4 two-stage H2-selective membrane systems, 4 two-stage CO2-selective membrane systems, and 8 two-stage hybrid membrane systems. A tri-objective optimization method of energy, economy, and environment is proposed for comprehensive evaluation of the proposed systems. Results show that with the targets of 90% CO2 purity and recovery, six gas membrane separation systems could be satisfied. After further multi-objective optimization and comparison, the C1H2-4 system (the hybrid system with H2-selective membranes and CO2-selective membranes) has the best performance. Feed composition and separation requirements also have an important influence on the multi-objective optimization results. The effects of selectivity and permeance of H2-selective and CO2-selective membranes on the performance of the C1H2-4 system are also significant.
Effect of Carburizing Composite Laser-Shock Processing on Properties and Microstructure of 20CrNiMo Steel
Authors: Chen Xiuyu , Sun Jie , Li Kelin , Lin Yuru , Xu Zhilong , Guo Bicheng , Chen Junying , Jiang Qingshan
Published: December 2023

In the service process of gears, premature fatigue failure or fracture of gears is often caused by poor surface performance. 20CrNiMo steel is a commonly used material for gears. Laser-shock peening (LSP), carburizing treatment (CT), and hybrid modification of carburizing treatment and laser-shock peening (LSP + CT) were carried out to improve the performance of 20CrNiMo steel. The hardness, residual stress, microstructure, subgrain size, and toughness of the samples were analyzed following various modification methods. It was observed that the properties of the composite-modified gradient structure materials achieved through carburizing and laser-shock peening were superior to those modified using single methods. After the composite treatment of carburizing and laser shocking, the samples exhibited the most significant increase in hardness, up to 916HV0.1, with a surface layer experiencing residual compressive stress as low as −635 MPa. Simultaneously, a gradient microstructure was formed on the surface layer, with 80% of the crystallites being in the nanoscale range. Furthermore, the toughness was notably enhanced. Experimental results confirm the improvement in the properties of 20CrNiMo samples, resulting in the creation of a functionally graded material through the composite treatment of carburizing and laser shocking.
In Situ Fatigue Damage Monitoring by Means of Nonlinear Ultrasonic Measurements
Authors: Saponaro Andrea , Nobile Riccardo
Published: December 2023

In the present work, the results of acoustic nonlinear response of ultrasonic wave propagation when monitoring the progress of damage induced by fatigue on notched C45 carbon steel specimens have been reported. Two ultrasound probes were fixed to the specimens during the tests. The input signal was sinusoidal type, while the corresponding ultrasound response signal was acquired and recorded at each stage of the test by means of a digital oscilloscope. A nonlinear frequency study was performed on the acquired data to evaluate the change in the second- and third-order nonlinearity coefficients of β1 and β2, respectively, on the tested specimens. Ultrasonic results were correlated to plastic strain at the notch tip in the initial phases of fatigue and stiffness degradation. The results showed a significant increase in second-order nonlinearity β1 in the early stages of fatigue life. Subsequently, starting from about 30–40% of the fatigue life, the nonlinearity of β1 increases. Before final failure, from 80 to 85% of fatigue life, the second-order nonlinearity further increases in the crack propagation stages. The nonlinear parameter of the third-order β2 was less sensitive to damage than the parameter β1, showing a rapid increase only starting from approximately 80 to 85% of the fatigue life. The proposed method proved to be valid for detective damage induced by fatigue and to predict the lifetime of metal materials.
Effect of Sintering Temperature on Phase Formation and Mechanical Properties of Al–Cu–Li Alloy Prepared from Secondary Aluminum Powders
Authors: Cañadilla Antonio , Sanhueza Juan Pablo , Montalba Cristóbal , Ruiz-Navas Elisa María
Published: December 2023

Aluminum and its alloys are very versatile materials used in a wide range of applications due to the initial characteristics of pure aluminum and the combination of properties obtained from its blend with other elements. Considering that aluminum is the second-most-produced metal after steel, and that its production will increase over time based on the demand to produce products through conventional and additive methodologies, this will lead to an increase in the energy consumed as well as the footprint of carbon generated. It is for this reason that the generation of competitive aluminum alloys must be approached from secondary sources (recycling). To address these environmental issues, in this work, 2070 aluminum alloy (AA2070) samples were manufactured using secondary aluminum powder and compared with the primary aluminum source. The samples were compacted at 700 MPa and sintered at a different range of temperatures between 525 °C and 575 °C. The study includes thermodynamic modeling, microstructure, and mechanical characterization. Microstructure and phases characterization were carried out via scanning electron microscopy (SEM) and X-ray diffraction (XRD) analysis, respectively, whereas the mechanical characterization comprised relative density evaluation, hardness, and flexion tests. Results were compared with the calculation of phase stability using Thermo-Calc software 2020a. Based on the results obtained, it can be concluded that the secondary AA2070 optimal sintered temperature, where the components raised the highest mechanical properties and effective relative density range, is 575 °C. Furthermore, the recycled alloys have similar relative densities and flexural strengths than the corresponding alloys made from primary aluminum powder.
Progress in Simulation Modeling Based on the Finite Element Method for Electrical Discharge Machining
Authors: Li Liwei , Sun Shuo , Xing Wenbo , Zhang Yuyan , Wu Yonglei , Xu Yingjie , Wang Hongyan , Zhang Guojun , Luo Guofu
Published: December 2023

Electrical Discharge Machining (EDM) is a machining method commonly used to produce complex shapes and deep holes by eroding hard metals with an electric arc. There is a growing demand for process simulation using finite element models in order to improve the quality and efficiency of EDM, to reduce costs, to improve resource efficiency, and to facilitate its application in critical areas such as aerospace and mechanical engineering. Finite element models have greatly improved the prediction accuracy of EDM processes, simulated complex hybrid machining processes, and provided important guidance for the optimization of EDM processes. This paper systematically reviews the research progress of finite element modeling for EDM. Finite element method modeling is evaluated mainly in terms of four indicators: material removal rate, surface roughness, tool wear ratio, and recast layer thickness. Firstly, the importance and application of EDM are described, and the EDM finite element method modeling and its advantages are summarized. Then, the single-spark simulation model and the multi-spark simulation model of EDM are compared and discussed. Among the mainstream finite element models, the prediction error of the material removal rate for single-spark simulation ranges from 8.2% to 14.75%, while the prediction error of the recast layer thickness for multi-spark simulation can be as low as 1.98%. Finally, the applications of finite element modeling in EDM hybrid machining processes’ performance prediction and new material machining are summarized, and future research directions and trends in EDM finite element modeling are predicted.
State-of-the-Art Metabolomics and Lipidomics in Life Sciences: Methods and Applications
Authors: Liu Xinyu , Weigert Cora
Published: December 2023

This Special Issue was initiated to celebrate and congratulate Prof [...]
Preparation and Electrochemical Performance of Na2−xLixFePO4F/C Composite Cathode Materials with Different Lithium/Sodium Ratios
Authors: Wang Lei , Tian Hualing , Yao Xiang , Cai Yanjun , Gao Ziwei , Su Zhi
Published: December 2023

With their advantages of abundant raw material reserves, safety, and low toxicity and cost, sodium-ion batteries (SIBs) have gained increasing attention in recent years. Thanks to a high theoretical specific capacity (124 mAh g−1), a high operating voltage (about 3.2 V), and a very stable three-dimensional layered structure, sodium ferric fluorophosphate (Na2FePO4F, NFPF) has emerged as a strong candidate to be used as a cathode material for SIBs. However, applications are currently limited due to the low electronic conductivity and slow ion diffusion rate of NFPF, which result in a low actual specific capacity and a high rate performance. In this study, the authors used a high-temperature solid-phase technique to produce Na2−xLixFePO4F/C (0 ≤ x ≤ 2) and evaluated the impact on electrode performance of materials with different Na+ and Li+ contents (values of x). Transmission electron microscopy (TEM) and X-ray diffraction (XRD) were also used to analyze the material’s crystal structure and nanostructure. The results show that the material had the best room-temperature performance when x = 0.5. At a charge–discharge rate of 0.1 C, the first discharge-specific capacity of the resulting Na1.5Li0.5FePO4F/C cathode material was 122.9 mAh g−1 (the theoretical capacity was 124 mAh g−1), and after 100 cycles, it remained at 118 mAh g−1, representing a capacity retention rate of 96.2% and a Coulomb efficiency of 98%. The findings of this study demonstrate that combining lithium and sodium ions improves the electrochemical performance of electrode materials.
Microfluidically Assisted Synthesis of Calcium Carbonate Submicron Particles with Improved Loading Properties
Authors: Ermakov Alexey V. , Chapek Sergei V. , Lengert Ekaterina V. , Konarev Petr V. , Volkov Vladimir V. , Artemov Vladimir V. , Soldatov Mikhail A. , Trushina Daria B.
Published: December 2023

The development of advanced methods for the synthesis of nano- and microparticles in the field of biomedicine is of high interest due to a range of reasons. The current synthesis methods may have limitations in terms of efficiency, scalability, and uniformity of the particles. Here, we investigate the synthesis of submicron calcium carbonate using a microfluidic chip with a T-shaped oil supply for droplet-based synthesis to facilitate control over the formation of submicron calcium carbonate particles. The design of the chip allowed for the precise manipulation of reaction parameters, resulting in improved porosity while maintaining an efficient synthesis rate. The pore size distribution within calcium carbonate particles was estimated via small-angle X-ray scattering. This study showed that the high porosity and reduced size of the particles facilitated the higher loading of a model peptide: 16 vs. 9 mass.% for the particles synthesized in a microfluidic device and in bulk, correspondingly. The biosafety of the developed particles in the concentration range of 0.08–0.8 mg per plate was established by the results of the cytotoxicity study using mouse fibroblasts. This innovative approach of microfluidically assisted synthesis provides a promising avenue for future research in the field of particle synthesis and drug delivery systems.
Biodegradation of Free Cyanide by a New Isolated Alkaliphilic Bacillus licheniformis Strain
Authors: Uribe-Ramírez Daniel , Cristiani-Urbina Eliseo , Morales-Barrera Liliana
Published: December 2023

Microbial treatment of free-cyanide-polluted wastewater is a cost-effective, efficient, and eco-friendly method. Free-cyanide-degrading microbial cultures were isolated from different sources using batch-enrichment culture techniques, with acetate as the carbon source. Five microbial cultures were able to tolerate and grow at 1500 mg/L free cyanide, which was used as the only nitrogen source under strongly alkaline conditions (pH = 11). Among them, one bacterial strain (B11) was selected for further study because of its high free-cyanide-biodegradation efficiency. Bacterial strain B11 was molecularly identified as Bacillus licheniformis CDBB B11. Free cyanide inhibited the growth rate of B. licheniformis CDBB B11 at initial cyanide concentrations >75 mg/L. Despite this, the bacterial strain demonstrated 100% cyanide-biodegradation efficiency at initial cyanide concentrations ranging from 25 to 75 mg/L, which decreased to 32% as the initial cyanide concentration increased from 75 to 1500 mg/L. Free-cyanide biodegradation corresponds to bacterial growth and ammonia accumulation in the culture medium. The alkaliphilic B. licheniformis CDBB B11 strain is a robust candidate for the detoxification of free-cyanide-laden wastewater because it tolerates and efficiently degrades free cyanide at concentrations of up to 1500 mg/L.
Bioactive Diepoxy Metabolites and Highly Oxygenated Triterpenoids from Marine and Plant-Derived Bacteria and Fungi
Authors: Dembitsky Valery M.
Published: December 2023

This article explores the diverse array of biologically active compounds derived from microbial symbionts, particularly focusing on the isolation and characterization of diepoxides, highly oxygenated triterpenoids, secosteroids, ergostane-type steroids, and meroterpenoids from various marine and plant-derived fungi. We highlight significant discoveries such as vitamin D variants from fungal species, unique sesterterpenoids from mangrove endophytic fungi, and secosteroids with potential medicinal applications. The study delves into the structural uniqueness and bioactivities of these compounds, including their anti-inflammatory, antibacterial, antifungal, antiviral, and cytotoxic effects. Notable findings include the isolation of compounds with significant activity against cancer cell lines, the inhibition of acetylcholinesterase, and promising antifouling properties. This work underscores the potential of microbial symbionts as a rich source of novel bioactive compounds with diverse therapeutic applications, highlighting the importance of marine and fungal biodiversity in drug discovery and development.
Structural Outlier Detection and Zernike–Canterakis Moments for Molecular Surface Meshes—Fast Implementation in Python
Authors: Banach Mateusz
Published: December 2023

Object retrieval systems measure the degree of similarity of the shape of 3D models. They search for the elements of the 3D model databases that resemble the query model. In structural bioinformatics, the query model is a protein tertiary/quaternary structure and the objective is to find similarly shaped molecules in the Protein Data Bank. With the ever-growing size of the PDB, a direct atomic coordinate comparison with all its members is impractical. To overcome this problem, the shape of the molecules can be encoded by fixed-length feature vectors. The distance of a protein to the entire PDB can be measured in this low-dimensional domain in linear time. The state-of-the-art approaches utilize Zernike–Canterakis moments for the shape encoding and supply the retrieval process with geometric data of the input structures. The BioZernike descriptors are a standard utility of the PDB since 2020. However, when trying to calculate the ZC moments locally, the issue of the deficiency of libraries readily available for use in custom programs (i.e., without relying on external binaries) is encountered, in particular programs written in Python. Here, a fast and well-documented Python implementation of the Pozo–Koehl algorithm is presented. In contrast to the more popular algorithm by Novotni and Klein, which is based on the voxelized volume, the PK algorithm produces ZC moments directly from the triangular surface meshes of 3D models. In particular, it can accept the molecular surfaces of proteins as its input. In the presented PK-Zernike library, owing to Numba’s just-in-time compilation, a mesh with 50,000 facets is processed by a single thread in a second at the moment order 20. Since this is the first time the PK algorithm is used in structural bioinformatics, it is employed in a novel, simple, but efficient protein structure retrieval pipeline. The elimination of the outlying chain fragments via a fast PCA-based subroutine improves the discrimination ability, allowing for this pipeline to achieve an 0.961 area under the ROC curve in the BioZernike validation suite (0.997 for the assemblies). The correlation between the results of the proposed approach and of the 3D Surfer program attains values up to 0.99.
Eco-Conscious Approach to Thermoresponsive Star-Comb and Mikto-Arm Polymers via Enzymatically Assisted Atom Transfer Radical Polymerization Followed by Ring-Opening Polymerization
Authors: Fronczyk Tomasz , Mielańczyk Anna , Klymenko Olesya , Erfurt Karol , Neugebauer Dorota
Published: December 2023

This study explores the synthesis, characterization, and application of a heterofunctional initiator derived from 2-hydroxypropyl cyclodextrin (HP-β-CD), having eight bromoester groups and thirteen hydroxyl groups allowing the synthesis of mikto-arm star-shaped polymers. The bromoesterification of HP-β-CD was achieved using α-bromoisobutyryl bromide as the acylation reagent, modifying the cyclodextrin (CD) molecule as confirmed by electrospray ionization mass spectrometry (ESI-MS), nuclear magnetic resonance (NMR), attenuated total reflection-Fourier transform infrared (ATR-FTIR) spectroscopy analysis, and differential scanning calorimetry (DSC) thermograms. The initiator’s effectiveness was further demonstrated by obtaining star-comb and mikto-arm polymers via an enzymatically assisted atom transfer radical polymerization (ATRP) method and subsequent ring-opening polymerization (ROP). The ATR polymerization quality and control depended on the type of monomer and was optimized by the way of introducing the initiator into the reaction mixture. In the case of ATRP, high conversion rates for poly(ethylene oxide) methyl ether methacrylate (OEOMA), with molecular weights (Mn) of 500 g/mol and 300 g/mol, were achieved. The molecular weight distribution of the obtained polymers remained in the range of 1.23–1.75. The obtained star-comb polymers were characterized by different arm lengths. Unreacted hydroxyl groups in the core of exemplary star-comb polymers were utilized in the ROP of ε-caprolactone (CL) to obtain a hydrophilic mikto-arm polymer. Cloud point temperature (TCP) values of the synthesized polymers increased with arm length, indicating the polymers’ reduced hydrophobicity and enhanced solvation by water. Atomic force microscopy (AFM) analysis revealed the ability of the star-comb polymers to create fractals. The study elucidates advancements in the synthesis and utilization of hydrophilic sugar-based initiators for enzymatically assisted ATRP in an aqueous solution for obtaining complex star-comb polymers in a controlled manner.
A Comprehensive Review of the Classification, Sources, Phytochemistry, and Pharmacology of Norditerpenes
Authors: Zeng Ni , Zhang Qiongdan , Yao Qingying , Fu Gang , Su Wei , Wang Wei , Li Bin
Published: December 2023

Norditerpenes are considered to be a common and widely studied class of bioactive compounds in plants, exhibiting a wide array of complex and diverse structural types and originating from various sources. Based on the number of carbons, norditerpenes can be categorized into C19, C18, C17, and C16 compounds. Up to now, 557 norditerpenes and their derivatives have been found in studies published between 2010 and 2023, distributed in 51 families and 132 species, with the largest number in Lamiaceae, Euphorbiaceae, and Cephalotaxaceae. These norditerpenes display versatile biological activities, including anti-tumor, anti-inflammatory, antimicrobial, and antioxidant properties, as well as inhibitory effects against HIV and α-glucosidase, and can be considered as an important source of treatment for a variety of diseases that had a high commercial value. This review provides a comprehensive summary of the plant sources, chemical structures, and biological activities of norditerpenes derived from natural sources, serving as a valuable reference for further research development and application in this field.
Study on the Properties Changes of Reversible Invert Emulsion during the Process from O/W to W/O with Alkali
Authors: Liu Fei , Li Yongfei , Li Xiaqing , Wang Xuewu
Published: December 2023

The reversible emulsion drilling fluid system combines the advantages of both oil-based and water-based drilling fluids, which can achieve ideal results in different stages of drilling and completion, and the system can be reused to effectively reduce costs. However, the research on reversible emulsions mainly focuses on the development of new reversible emulsifiers, while the specific phase transformation mechanism of reversible emulsion systems is still unclear. In this paper, a stable reversible emulsion was prepared using the reversible emulsifier DMOB as a raw material, and the reversible emulsion performance of the alkali response from the O/W emulsion phase to the W/O emulsion was studied. The microstructure of reversible emulsions was studied by a microscope, a cryogenic transmission electron microscopy, and a laser particle size analyzer. The changes in macroscopic properties of reversible emulsions in the process of alkali conversion were studied by pH, conductivity, demulsification voltage, static stability, viscosity, rheology, and other indicators, and the conversion mechanism of reversible emulsions from O/W emulsion ⟶ bicontinuous structure ⟶ O/W/O emulsion ⟶ W/O emulsion was clarified. The details are as follows: in the first stage, when the amount of NaOH ≤ 0.43 vol.%, the overall particle size of the emulsion decreases first and then increases with the increase in NaOH dosage. In the second stage, when the amount of NaOH was 0.45 vol.%, a double continuous structure was formed inside the emulsion. In the third stage, when the amount of NaOH is 0.48 vol.%, the O/W/O emulsion is formed, and with the increase in stirring time, the internal oil droplets gradually accumulate and are discharged from the water droplets, and finally, the W/O emulsion is formed. In the fourth stage, when the dosage of 0.50 vol.% ≤ NaOH ≤ 5.00 vol.%, the W/O emulsion was formed, and with the increase of NaOH dosage, the structure and compactness between water droplets increased first and then decreased. In the whole process, with the increase in the amount of NaOH solution, the total particle size of the emulsion first decreased and then increased.
Valorization of Spent Vetiver Roots for Biochar Generation
Authors: Neve Sameer , Sarkar Dibyendu , Warke Manas , Bandosz Teresa , Datta Rupali
Published: December 2023

Vetiver root is widely used to produce essential oils in the aromatherapy industry. After the extraction of oil, the roots are disposed of as waste. The central objective of this research was to explore the conversion of this waste into a resource using a circular economy framework. To generate biochar, vetiver roots were pyrolyzed at different temperatures (300, 500, and 700 °C) and residence times (30, 60, and 120 min). Analysis showed the root biochar generated at 500 °C and held for 60 min had the highest surface area of 308.15 m2/g and a yield of 53.76%, in addition to other favorable characteristics. Comparatively, the surface area and the yield of shoot biochar were significantly lower compared to those of the roots. Repurposing the spent root biomass for environmental and agronomic benefits, our circular economy concept prevents the plant tissue from entering landfills or the waste stream.
Designed Fabrication of Phloretin-Loaded Propylene Glycol Binary Ethosomes: Stability, Skin Permeability and Antioxidant Activity
Authors: Zhang Meng , Zhuang Xue , Li Siqi , Wang Yansong , Zhang Xiangyu , Li Jinlian , Wu Dongmei
Published: December 2023

Binary ethosome vesicles have been developed as flexible lipid vesicles for the enhanced physicochemical stability and skin delivery of drugs. This work aimed to prepare phloretin-loaded propylene glycol ethosomes (PHL-PGEs) to improve their stability, skin permeability and antioxidant activity. PHL-PGEs were prepared via the ethanol injection method and optimized using different weight ratios of ethanol to propylene glycol (PG). When the ethanol/PG mass ratio changed from 10:0 to 0:10, the encapsulation efficiency and stability of ethosomes increased. At a PHL concentration of 1mg/mL, the EE% was 89.42 ± 2.42 and the DL% was 4.21 ± 0.04, which exhibited their highest values. The encapsulation of the PHL in the PHL-PGEs was strengthened via XRD analysis and FTIR analysis. The results of the in vitro percutaneous permeability test demonstrated that the combined use of ethanol and PG exhibited a notable enhancement in skin permeability, and the skin retention of PHL-PGEs was 1.06 times that of PHL-ethosomes (PHL-Es) and 2.24 times that of the PHL solution. An in vitro antioxidant activity study indicated that solubility and antioxidant activity was potentiated via the nanoencapsulation of phloretin. Therefore, these results confirm the potential of this nanocarrier to enhance physicochemical stability, skin permeability and antioxidant activity.
Immersion-Driven Structural Evolution of NiFeS Nanosheets for Efficient Water Splitting
Authors: Wang Jianfeng , Zhao Bingbing , Chen Xiao , Liu Haixia , Zhang Jie
Published: December 2023

The development of low-cost, highly active, and stable electrocatalytic water-splitting catalysts is crucial to solving the current energy crisis and environmental pollution. Herein, a simple two-step conversion strategy is proposed to successfully prepare NiFeS nanosheet structure catalyst through the “immersion-sulfurization” strategy. The self-supported electrode can be prepared in large quantities due to its simple preparation process. As an active substance, NiFeS can grow directly on the NiFe foam substrate, avoiding the use of adhesives or conductive agents, and directly used as electrodes. The as-obtained NiFeS/NFF-300 displays efficient catalytic activity in electrocatalytic water splitting. The overpotential required for OER of the NiFeS/NFF-300 electrode at a current density of 10 mA cm−2 is 230 mV. The electrode underwent a stability test at 10 mA cm−2 for 24 h, and the overpotential remained essentially unchanged, demonstrating excellent stability. Moreover, NiFeS/NFF-300 exhibits considerable HER performances compared with NiFeC2O4/NFF and NiFe foam. The unique nanosheet structure and the presence of Niδ+ and Ni2+ formed by NiFe foam substrate on the NiFeS surface are responsible for its excellent electrocatalytic activity.
Graphene-Oxide-Modified Metal–Organic Frameworks Embedded in Mixed-Matrix Membranes for Highly Efficient CO2/N2 Separation
Authors: Feng Long , Zhang Qiuning , Su Jianwen , Ma Bing , Wan Yinji , Zhong Ruiqin , Zou Ruqiang
Published: December 2023

MOF-74 (metal–organic framework) is utilized as a filler in mixed-matrix membranes (MMMs) to improve gas selectivity due to its unique one-dimensional hexagonal channels and high-density open metal sites (OMSs), which exhibit a strong affinity for CO2 molecules. Reducing the agglomeration of nanoparticles and improving the compatibility with the matrix can effectively avoid the existence of non-selective voids to improve the gas separation efficiency. We propose a novel, layer-by-layer modification strategy for MOF-74 with graphene oxide. Two-dimensional graphene oxide nanosheets as a supporting skeleton creatively improve the dispersion uniformity of MOFs in MMMs, enhance their interfacial compatibility, and thus optimize the selective gas permeability. Additionally, they extended the gas diffusion paths, thereby augmenting the dissolution selectivity. Compared with doping with a single component, the use of a GO skeleton to disperse MOF-74 into Pebax®1657 (Polyether Block Amide) achieved a significant improvement in terms of the gas separation effect. The CO2/N2 selectivity of Pebax®1657-MOF-74 (Ni)@GO membrane with a filler concentration of 10 wt% was 76.96, 197.2% higher than the pristine commercial membrane Pebax®1657. Our results highlight an effective way to improve the selective gas separation performance of MMMs by functionalizing the MOF supported by layered GO. As an efficient strategy for developing porous MOF-based gas separation membranes, this method holds particular promise for manufacturing advanced carbon dioxide separation membranes and also concentrates on improving CO2 capture with new membrane technologies, a key step in reducing greenhouse gas emissions through carbon capture and storage.
Efficient Analysis of Small Molecules via Laser Desorption/Ionization Time-of-Flight Mass Spectrometry (LDI–TOF MS) Using Gold Nanoshells with Nanogaps
Authors: Kim Noori , Kim Yoon-Hee , Jo Gaon , Yoo Jin , Park Seung-min , Jun Bong-Hyun , Yeo Woon-Seok
Published: December 2023

Matrix-assisted laser desorption/ionization time-of-flight mass spectrometry (MALDI–TOF MS) is a commonly used technique for analyzing large biomolecules. However, the utilization of organic matrices limits the small-molecule analysis because of the interferences in the low-mass region and the reproducibility issues. To overcome these limitations, a surface-assisted laser desorption/ionization (SALDI), which utilizes nanostructured metallic surfaces, has been developed. Herein, a novel approach for SALDI–MS was proposed using silica@gold core–shell hybrid materials with a nanogap-rich shell (SiO2@Au NGS), which is an emerging material due to its excellent heat-generating capabilities. The gold shell thickness was controlled by adjusting the concentration of gold precursor for the growth of gold nanoparticles. SALDI-MS measurements were performed on a layer formed by drop-casting a mixture of SiO2@Au NGS and analytes. At the optimized process, the gold shell thickness was observed to be 17.2 nm, which showed the highest absorbance. Based on the enhanced SALDI capability, SiO2@Au NGS was utilized to detect various small molecules, including amino acids, sugars, and flavonoids, and the ionization softness was confirmed with a survival yield upon fragmentation. The limits of detection, reproducibility, and salt tolerance of SiO2@Au NGS demonstrate its potential as an effective and reliable SALDI material for small-molecule analyses.