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LSS and QSRR combined modelling for mechanistic elucidation of phenolic compound retention under diverse reversed-phase conditions
No full textBackground: Phenolic compounds are a structurally diverse and analytically challenging class of bioactive molecules, encompassing numerous subclasses with many compounds exhibiting only subtle structural variations. Their heterogeneous nature complicates chromatographic separation, often requiring tailored workflows for accurate quantification and characterization. In reversed-phase HPLC, optimizing retention behavior is particularly difficult due to differences in column selectivity and solvent-dependent effects. To address these challenges, the present study integrates Linear Solvent Strength (LSS) theory with Quantitative Structure-Retention Relationship (QSRR) modelling to achieve both mechanistic understanding and predictive capability of phenolic retention across multiple chromatographic systems. Results: A set of fifty phenolic standards, including flavonoids, hydroxybenzoic, and hydroxycinnamic acid derivatives, was analyzed under six reversed-phase chromatographic conditions, defined by three stationary phases (alkyl diol, diisopropyl-cyanopropylsilane, and pentafluorophenyl-octadecylsilica) and two organic modifiers (acetonitrile and methanol). All systems were pressure-normalized to ensure comparability of retention factors. Molecular descriptors, calculated from density functional theory (DFT)-optimized structures, were subjected to a multi-output Genetic Algorithm–Partial Least Squares-2 (GA-PLS2) approach, with gradient retention factors as dependent variables. PLS2 models consistently highlighted lipophilicity (ALOGP2) and solubility (ESOL) as key predictors of retention, alongside descriptors linked to polarizability and molecular symmetry. Predicted retention factors and times were validated through LSS modelling, demonstrating strong agreement with experimental data. Overall, these results confirm that the integration of LSS modelling into the QSRR framework can provides reliable, system-wide insights into the retention behaviour of phenolic compounds. Significance: This study shows how combining LSS with QSRR offers a dual advantage of predictive performance and mechanistic interpretation for reversed-phase HPLC of phenolic compounds. By quantitatively linking molecular properties to chromatographic retention across diverse column and solvent conditions, the approach enhances understanding of key interactions governing separation. The resulting framework provides a practical tool for improving method development, particularly in complex phenolic mixtures and high-throughput analytical workflows
Superconducting Thin Films for Magnetic Confinement Fusion: Growth, Electrical and TEM Microstructural Characterization, with Insights into Ion Irradiation
No full textThe development of efficient magnetic confinement systems for nuclear fusion reactors requires superconducting materials capable of operating under high magnetic fields, intense irradiation, and demanding thermal conditions. High-temperature superconductors (HTS) are promising candidates for these applications due to their high critical current densities and enhanced magnetic-field tolerance compared to conventional superconductors.
This thesis focuses on the growth and comprehensive structural, microstructural, and electrical characterization of superconducting thin films, with particular emphasis on YBa2Cu3O7−δ (YBCO) and Fe(Se,Te) compounds deposited on engineered substrates and buffer layers. The study aims to investigate vortex pinning mechanisms and their impact on transport properties under conditions relevant for magnetic confinement applications.
Thin films were deposited using physical vapor deposition techniques, with growth parameters optimized to achieve high crystalline quality and epitaxial alignment. Structural and interfacial properties were investigated by transmission electron microscopy (TEM and STEM), combined with Fast Fourier Transform analysis and Geometric Phase Analysis, enabling a detailed correlation between lattice matching, strain distribution, and superconducting performance. Electrical transport measurements as a function of temperature, magnetic field, and field orientation were performed to determine the critical temperature, critical current density, and pinning behavior.
Special attention was devoted to defect engineering through heavy-ion irradiation, employed to introduce artificial pinning centers. The induced correlated defects were found to significantly modify the pinning landscape, enhancing the in-field critical current density and reducing its angular anisotropy, while preserving the overall crystalline quality of the films
Efficacy and Safety of Pharmacological, Endoscopic, and Surgical Treatments for Obesity: A GRADE ‐Based Network Meta‐Analysis
No full textObjective: This review compared antiobesity strategies—obesity management medications (OMM), endoscopic bariatric procedures (EBP), and metabolic bariatric surgery (MBS)—with lifestyle intervention, placebo, or no therapy (LSI/Pbo/NT). Methods: This network meta-analysis included randomized clinical trials comparing OMM, EBP, and MBS versus LSI/Pbo/NT or active comparators in adults with obesity. MEDLINE and Embase were searched up to December 1, 2024. The primary endpoint was total body weight loss percentage (TBWL%), analyzed at 26–52, 53–104, 105–156, and ≥ 156 weeks. This study was registered with PROSPERO (CRD42024623707). Results: Of 139 RCTs, 54 evaluated MBS (n = 61,961), 21 EBP (n = 2934), and 64 OMM (n = 5991). At 26–52 weeks, most treatments showed significant effects versus the reference. TBWL% exceeded 10% with most surgeries and tirzepatide. Long-term data were lacking for most OMM and all EBP. Most treatments maintained their efficacy over time, except greater curvature plication. EBP and MBS were generally associated with a higher SAE risk than OMM; BPD showed the highest long-term SAE incidence. Conclusions: MBS appears superior in the long term (particularly for higher-efficacy procedures, such as RYGB, SG, SADI, and BPD). EBP, except ESG, was less effective than newer OMM. Semaglutide and tirzepatide showed no inferior short-term results in comparison with MBS
A Review on Reverse Engineering for Sustainable Metal Manufacturing: From 3D Scans to Simulation-Ready Models
No full textReverse engineering (RE) has been increasingly adopted in metal manufacturing to digitize legacy parts, connect “as-is” geometry to mechanical performance, and enable agile repair and remanufacturing. This review consolidates scan-to-simulation workflows that transform 3D measurement data (optical/laser scanning and X-ray computed tomography) into simulation-ready models for structural assessment and manufacturing decisions, with an explicit focus on sustainability. Key steps are reviewed, from acquisition planning and metrological error sources to point-cloud/mesh processing, CAD/feature reconstruction, and geometry preparation for finite-element analysis (watertightness, defeaturing, meshing strategies, and boundary condition transfer). Special attention is given to uncertainty quantification and the propagation of geometric deviations into stress, stiffness, and fatigue predictions, enabling robust accept/reject and repair/replace choices. Sustainability is addressed through a lightweight reporting framework covering material losses, energy use, rework, and lead time across the scan–model–simulate–manufacture chain, clarifying when digitalization reduces scrap and over-processing. Industrial use cases are discussed for high-value metal components (e.g., molds, turbine blades, and marine/energy parts) where scan-informed simulation supports faster and more reliable decision making. Open challenges are summarized, including benchmark datasets, standardized reporting, automation of feature recognition, and integration with repair process simulation (DED/WAAM) and life-cycle metrics. A checklist is proposed to improve reproducibility and comparability across RE studies
Gender Differences in the Timing and Chances of Parenthood Across Regions
No full textAn increasing number of studies have examined fertility variation at the regional level within countries, but this research has largely
focused on women. As a result, our knowledge of regional variation in male fertility remains limited. The current study addresses this
research gap by examining how the timing and chances of parenthood vary regionally for women and men in four countries in
Northern and Western Europe. We hypothesize that gender differences in first‐time parenthood may be less pronounced in urban
centers, such as the capital regions, and especially among groups with higher levels of education. The study is based on data collected
from female and male cohorts born between 1963 and 1970 in Finland, France, the Netherlands, and Sweden. The results largely
support our hypotheses, indicating that differences in the age at first birth and in the share of parents between capital and other
regions are less pronounced among men than among women in all countries except the Netherlands. Consequently, there are smaller
gender differences in first‐time parenthood in capital regions across three of the four countries. Furthermore, highly educated women
and men living in capital regions are most similar in terms of their age at first birth and the share of parents
The resistome bridge between livestock and workers: novel frameworks for early detection and monitoring of antimicrobial resistance
No full textAntimicrobial resistance (AMR) poses a critical threat to global health, driven by the extensive use of antibiotics in both human medicine and livestock production. In the context of the One Health framework, this review investigates the role of the gut microbiome and resistome, which represents the collection of antimicrobial resistance genes (ARGs), within livestock and among occupationally exposed workers. Intensive farming practices often involve routine, subtherapeutic antibiotic use, fostering antibiotic-resistant bacteria (ARB) in the gastrointestinal tract of animals. These ARB and ARGs are excreted into the environment, contributing to resistance spread through mobile genetic elements. From a Planetary Health perspective, this environmental dissemination reflects how human-driven livestock practices can perturb ecosystems, creating global health risks that link animal, human, and environmental well-being. Human exposure, particularly among farm workers and veterinarians, raises significant concerns about zoonotic transmission of pathogens and, potentially, ARB. Novel advances in metagenomic and metatranscriptomic technologies enhanced our understanding of gut microbial communities and their resistomes, revealing overlaps in ARG profiles between animals and livestock workers. These technologies also support the development of novel microbiome-targeted strategies, including prebiotics, probiotics, food supplementation and workplace-improvement strategies, aimed at reducing antimicrobial use and restoring healthy microbiome balance. The review also highlights the importance of integrated surveillance and cross-sectoral collaboration to monitor and control AMR transmission. Understanding the ecological dynamics of the gut resistome in livestock systems is essential for designing effective interventions that safeguard both animal and human health
From Residual Biomass to Bioenergy and Biochar: A Techno-Economic and Environmental Analysis of Pistachio-Shell Gasification–Cogeneration
No full textThis study investigates the gasification of pistachio shells for the co-production of biochar and renewable energy, integrating process simulation, energy recovery, and techno-economic– environmental assessment. The investigation has been carried out by experimental tests in a 30 kg/h downdraft gasification–cogeneration system and process simulation. The zerodimensional simulation model, validated against first-hand experimental data, was used to evaluate two operational scenarios differing in biochar yield (10% and 17%) and energy yield. The integration of the gasification–CHP system with a representative pistachio-processing facility (500 t yr−1 shell availability) demonstrated annual useful energy outputs ranging from 574 to 900MWh yr−1 (as the sum of heat and electricity). The techno-economic analysis yielded operating profits of 96,720–117,637 € yr−1, return on investment (ROI) between 15.5% yr−1 and 18.85% yr−1, and payback periods of 6.45 and 5.3 years for the high- and low-char scenarios, respectively. The environmental assessment revealed total CO2-equivalent
savings of 241–279 t yr−1, with biochar sequestration contributing up to 41% of avoided emissions. Overall, the results confirm that higher carbon conversion to syngas enhances energy, environmental and economic performance, while higher biochar yields favour fixing carbon in the soil, according to the assumed scenarios’ conditions. The proposed framework demonstrates a scalable, sustainable solution for coupling pistachio-shell gasification with industrial energy and a material valorization pathway
Protease inhibitors and innate immune agonists as antiviral strategies against Dengue and Zika viruses.
No full textLipid production by Tetradesmus obliquus M42 and valorization of the deoiled biomass for toxic dyes removal
No full textThis study aimed to evaluate the biomass and fatty acids production in the newly isolated, acidophilic chlorophyte, namely Tetradesmus obliquus M42, and to valorize the deoiled biomass as an adsorbent to concomitantly reduce the concentration and toxicity of synthetic dyes (methylene blue, crystal violet, and Congo red) in aqueous solutions. To this end, we evaluated: (i) the effects of temperature, pH, nitrogen, phosphate and inorganic carbon on the biomass production and lipid yield; (ii) the dye removal process, as a function of deoiled biomass dose, pH, initial dye concentration, and contact time, and (iii) the dye toxicity reduction, using the inhibition of bioluminescence and viability of Phaeodactylum tricornutum. While initial pH 5 supported rapid growth of M42 and CO2 consumption, the most promising conditions for both biomass (1.36 g L−1) and lipid yield (680 mg L−1) were at pH 8 under nitrogen limitation and inorganic carbon supplementation. Lipid profile, dominated by monounsaturated fatty acids, met the requirements for biodiesel standards. Deoiled biomass (2.5 g L−1) removed methylene blue faster (62% in 1.3 h) than crystal violet (87% in 1.7 h) and Congo red (61% in 5.5 h) at pH 9, and the adsorption mechanism was mainly attributed to electrostatic interactions. The toxicity of the dyes was significantly reduced, although the two biological models responded differently. From a circular economy perspective within a microalgae-based biorefinery, the use of M42 could offer a dual benefit: high lipid production as a biodiesel feedstock and deoiled biomass reuse to mitigate the environmental impact of toxic dyes