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21 pages, 10814 KiB  
Article
Exploring How Micro-Computed Tomography Imaging Technology Impacts the Preservation of Paleontological Heritage
by Michela Amendola, Andrea Barucci, Andrea Baucon, Chiara Zini, Claudia Borrelli, Simone Casati, Andrea di Cencio, Sandra Fiore, Salvatore Siano, Juri Agresti, Carlos Neto de Carvalho, Federico Bernardini, Girolamo Lo Russo, Alberto Collareta and Giulia Bosio
Heritage 2025, 8(8), 310; https://doi.org/10.3390/heritage8080310 (registering DOI) - 2 Aug 2025
Abstract
Museums play an essential role in preserving both cultural and natural heritage, safeguarding samples that offer invaluable insights into our history and scientific understanding. The integration of micro-computed tomography (micro-CT) has significantly advanced the study, restoration, and conservation of these priceless objects. This [...] Read more.
Museums play an essential role in preserving both cultural and natural heritage, safeguarding samples that offer invaluable insights into our history and scientific understanding. The integration of micro-computed tomography (micro-CT) has significantly advanced the study, restoration, and conservation of these priceless objects. This work explores the application of micro-CT across three critical areas of museum practice: sample virtualization, restoration assessment, and the analysis of fossil specimens. Specifically, micro-CT scanning was applied to fossils stored in the G.A.M.P.S. collection (Scandicci, Italy), enabling the creation of highly detailed non-invasive 3D models for digital archiving and virtual exhibitions. At the Opificio delle Pietre Dure in Florence, micro-CT was employed to evaluate fossil bone restoration treatments, focusing on the internal impact of menthol as a consolidant and its effects on the structural integrity of the material. Furthermore, micro-CT was utilized to investigate a sealed bee preserved in its cocoon within a paleosol in Costa Vicentina (Portugal), providing unprecedented insights into its internal anatomy and state of preservation, all while maintaining the integrity of the specimen. The results of this study underscore the versatility of micro-CT as a powerful non-destructive tool for advancing the fields of conservation, restoration, and scientific analysis of cultural and natural heritage. By integrating high-resolution imaging with both virtual and hands-on conservation strategies, micro-CT empowers museums to enhance research capabilities, improve preservation methodologies, and foster greater public engagement with their collections. Full article
16 pages, 3678 KiB  
Article
The Antitumor Role of Incomptine A in a Breast Cancer Murine Model: Impairment of Hexokinase II Expression and Apoptosis Induction
by Angel Giovanni Arietta-García, Fernando Calzada, Antonio Franco-Vadillo, Irais Monserrat Barrientos-Buendía, Francisco Javier Alarcón-Aguilar, Elihú Bautista, Paola Santana-Sánchez, Israel Ramírez-Sánchez and Rosa María Ordoñez-Razo
Cells 2025, 14(15), 1192; https://doi.org/10.3390/cells14151192 (registering DOI) - 2 Aug 2025
Abstract
Breast cancer (BC) is the most common type of cancer in women worldwide. Hexokinase II (HKII) overexpression is associated with the proliferation and survival of tumor cells, as it inhibits apoptosis. Incomptine A (IA) is cytotoxic to breast cancer cells, likely due to [...] Read more.
Breast cancer (BC) is the most common type of cancer in women worldwide. Hexokinase II (HKII) overexpression is associated with the proliferation and survival of tumor cells, as it inhibits apoptosis. Incomptine A (IA) is cytotoxic to breast cancer cells, likely due to a decrease in the expression of HKII. This study evaluated the antitumor activity of IA in an in vivo mouse model of BC. A model was generated from 4T1 cells and grouped tumor-bearing animals according to treatment: in IA or doxorubicin (DOXO), or untreated (UT). Comparing the body weight and tumor size between groups, tumors were analyzed using histopathological, Western blot, flow cytometry, and mitochondrial activity assays. Tumors IA-treated showed a reduction in size, weight, and number of tumor cells; the expression of HKII and Bcl-2 decreased, while that of Caspase-3 increased. IA treatment increased apoptosis and reduced mitochondrial activity in tumor cells. This data showed that IA has an impact on tumor cells by reducing tumor volume and size, increasing cell apoptosis, and decreasing mitochondrial activity, all of which could be attributed to reduced HKII expression. Therefore, IA may be a promising compound that requires further studies to elucidate its mechanism of action and analyze its possible future use in BC. Full article
(This article belongs to the Special Issue Targeting Hallmarks of Cancer)
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13 pages, 1293 KiB  
Article
Integration of an OS-Based Machine Learning Score (AS Score) and Immunoscore as Ancillary Tools for Predicting Immunotherapy Response in Sarcomas
by Isidro Machado, Raquel López-Reig, Eduardo Giner, Antonio Fernández-Serra, Celia Requena, Beatriz Llombart, Francisco Giner, Julia Cruz, Victor Traves, Javier Lavernia, Antonio Llombart-Bosch and José Antonio López Guerrero
Cancers 2025, 17(15), 2551; https://doi.org/10.3390/cancers17152551 (registering DOI) - 1 Aug 2025
Viewed by 28
Abstract
Background: Angiosarcomas (ASs) represent a heterogeneous and highly aggressive subset of tumors that respond poorly to systemic treatments and are associated with short progression-free survival (PFS) and overall survival (OS). The aim of this study was to develop and validate an immune-related [...] Read more.
Background: Angiosarcomas (ASs) represent a heterogeneous and highly aggressive subset of tumors that respond poorly to systemic treatments and are associated with short progression-free survival (PFS) and overall survival (OS). The aim of this study was to develop and validate an immune-related prognostic model—termed the AS score—using data from two independent sarcoma cohorts. Methods: A prognostic model was developed using a previously characterized cohort of 25 angiosarcoma samples. Candidate genes were identified via the Maxstat algorithm (Maxstat v0.7-25 for R), combined with log-rank testing. The AS score was then computed by weighing normalized gene expression levels according to Cox regression coefficients. For external validation, transcriptomic data from TCGA Sarcoma cohort (n = 253) were analyzed. The Immunoscore—which reflects the tumor immune microenvironment—was inferred using the ESTIMATE package (v1.0.13) in R. All statistical analyses were performed in RStudio (v 4.0.3). Results: Four genes—IGF1R, MAP2K1, SERPINE1, and TCF12—were ultimately selected to construct the prognostic model. The resulting AS score enabled the classification of angiosarcoma cases into two prognostically distinct groups (p = 0.00012). Cases with high AS score values, which included both cutaneous and non-cutaneous forms, exhibited significantly poorer outcomes, whereas cases with low AS scores were predominantly cutaneous. A significant association was observed between the AS score and the Immunoscore (p = 0.025), with higher Immunoscore values found in high-AS score tumors. Validation using TCGA sarcoma cohort confirmed the prognostic value of both the AS score (p = 0.0066) and the Immunoscore (p = 0.0029), with a strong correlation between their continuous values (p = 2.9 × 10−8). Further survival analysis, integrating categorized scores into four groups, demonstrated robust prognostic significance (p = 0.00021). Notably, in tumors with a low Immunoscore, AS score stratification was not prognostic. In contrast, among cases with a high Immunoscore, the AS score effectively distinguished outcomes (p < 0.0001), identifying a subgroup with poor prognosis but potential sensitivity to immunotherapy. Conclusions: This combined classification using the AS score and Immunoscore has prognostic relevance in sarcoma, suggesting that angiosarcomas with an immunologically active microenvironment (high Immunoscore) and poor prognosis (high AS score) may be prime candidates for immunotherapy and this approach warrants prospective validation. Full article
(This article belongs to the Special Issue Genomics and Transcriptomics in Sarcoma)
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12 pages, 735 KiB  
Article
Perceived Barriers and Facilitators in Cardiovascular Risk Management in Colombia: A Qualitative Analysis of the RE-HOPE Study
by Jose P. Lopez-Lopez, Yesica Giraldo-Castrillon, Johanna Otero, Claudia Torres, Alvaro Castañeda-Hernandez, Daniel Martinez-Bello, Claudia Garcia, Marianne Lopez-Cabrera and Patricio Lopez-Jaramillo
Int. J. Environ. Res. Public Health 2025, 22(8), 1199; https://doi.org/10.3390/ijerph22081199 - 31 Jul 2025
Viewed by 99
Abstract
Introduction: Low medication adherence and low hypertension control are a public health challenge, particularly in low- and middle-income countries (LMICs). Healthcare system- and patient-related barriers hinder the successful management of hypertension. This study aimed to identify the perceptions of barriers and facilitators to [...] Read more.
Introduction: Low medication adherence and low hypertension control are a public health challenge, particularly in low- and middle-income countries (LMICs). Healthcare system- and patient-related barriers hinder the successful management of hypertension. This study aimed to identify the perceptions of barriers and facilitators to hypertension management among health system stakeholders in Santander, Colombia. Materials and Methods: We conducted a qualitative, phenomenological, and interpretative study, comprising five focus groups, to explore the barriers and facilitators to managing people with hypertension. Each focus group was formed by stakeholders from territorial entities, healthcare insurers, or healthcare providers. Meetings were held between December 2022 and February 2023. The sessions were recorded and transcribed using NVivo Transcription and analyzed using NVivo version 1.6.1. Results: Seven categories of barriers and facilitators were identified: strategies, resources, access, risk assessment, cross-sector collaboration, articulation, and stewardship. Of these categories, articulation and stewardship emerged as the main barriers, as revealed through axial coding and cluster analysis, which highlighted deficiencies in stewardship practices, a lack of clear objectives, and misalignment with public policy frameworks. Conclusions: Multisectoral actions extending beyond healthcare providers and aimed at improving coordination and intersectoral collaboration are essential for enhancing hypertension control in LMICs, such as Colombia. Addressing social determinants and strengthening primary healthcare through community-based strategies are critical, making stewardship and improved access key priorities. Full article
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23 pages, 3021 KiB  
Article
A Long-Term Overview of Elasmobranch Fisheries in an Oceanic Archipelago: A Case Study of the Madeira Archipelago
by Mafalda Freitas, Filipa Pinho-Duarte, Madalena Gaspar, Pedro Ideia, João Delgado, Sara C. Cerqueira and Ricardo Sousa
Fishes 2025, 10(7), 358; https://doi.org/10.3390/fishes10070358 - 19 Jul 2025
Viewed by 273
Abstract
Elasmobranch species are considered a global conservation priority due to their susceptibility to fishing pressure. In the Madeira Archipelago, Northeastern Atlantic, most elasmobranch species are caught as bycatch in artisanal drifting longline fishery targeting scabbardfishes. All commercial elasmobranch landings carried out in this [...] Read more.
Elasmobranch species are considered a global conservation priority due to their susceptibility to fishing pressure. In the Madeira Archipelago, Northeastern Atlantic, most elasmobranch species are caught as bycatch in artisanal drifting longline fishery targeting scabbardfishes. All commercial elasmobranch landings carried out in this archipelago over three decades (1990–2020) were analysed, aiming to provide a reliable overview of Madeira’s elasmobranch fisheries and their evolution. A total of 2316 tonnes of elasmobranchs were landed during the study period, corresponding to approximately EUR 2.1 million in first-sale value. The most representative period occurred from 2003 to 2013, corresponding to 75.21% of the total elasmobranch landings. A general pattern of supply and demand was evident, with mean price values typically showing an inverse trend to landed tonnage. At the species level, Centrophorus squamosus appears as the dominant species, representing about 89% of the total elasmobranch species landed, followed by Prionace glauca, with approximately 3%. The high dominance of C. squamosus in the scabbardfish fishery raises significant ecological and management concerns, as this deep-water shark species is known for its vulnerability to overexploitation. Management measures currently in place need to be updated and ought to be based on studies on the type and size of hooks for each fishery, to ultimately infer about species-specific survival rates, as well as the fishing gears’ soak time. Moreover, studies on the enhancement of food supply through fisheries discards are still missing, even though it is highly likely that this input may alter the dynamics of marine food webs. Full article
(This article belongs to the Special Issue Biology and Conservation of Elasmobranchs)
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14 pages, 691 KiB  
Article
Availability of Hydropressor Systems: Redundancy and Multiple Failure Modes
by Ricardo Enguiça and Sérgio Lopes
AppliedMath 2025, 5(3), 94; https://doi.org/10.3390/appliedmath5030094 - 18 Jul 2025
Viewed by 229
Abstract
Hydropressor systems are of paramount importance in keeping water supplies running properly. A typical such device consists of two (or more) identical electropumps operating alternately, so as to avoid downtime as much as possible. We consider a dual pump configuration to identify the [...] Read more.
Hydropressor systems are of paramount importance in keeping water supplies running properly. A typical such device consists of two (or more) identical electropumps operating alternately, so as to avoid downtime as much as possible. We consider a dual pump configuration to identify the ideal usage proportion of each pump (from 0%-100%, meaning interchange only upon failure, to 50%-50%, where each pump works half the time) in order to improve availability, accounting solely for corrective maintenance. We also address the possibility of improving the availability of a single pump under the hazard of failure in three different ways (with their own occurrence frequencies), while also accounting for preventive maintenance. Both settings are tackled through Monte Carlo simulation and the models are implemented with the Python 3.12 programming language. The results indicate that significant improvements to standard industry practices can be made. Full article
(This article belongs to the Special Issue Advances in Intelligent Control for Solving Optimization Problems)
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13 pages, 6750 KiB  
Article
Bovine Papillomavirus Genotypic Diversity and a Putative Novel Viral Type in Ecuador
by Diego J. Carvajal-Reina, Fausto Bedoya-Páez, Mónica Salomé Guerrero-Freire, Yanua Ledesma, David Vasco-Julio, Jacobus H. de Waard and Armando Reyna-Bello
Vet. Sci. 2025, 12(7), 672; https://doi.org/10.3390/vetsci12070672 - 17 Jul 2025
Viewed by 449
Abstract
Bovine papillomatosis, caused by a growing group of bovine papillomaviruses (BPVs), is a disease with benign proliferative lesions (papillomas) that may progress to malignancies due to immunological, environmental, or viral factors. This study investigated BPV type diversity in cattle from the Province Santo [...] Read more.
Bovine papillomatosis, caused by a growing group of bovine papillomaviruses (BPVs), is a disease with benign proliferative lesions (papillomas) that may progress to malignancies due to immunological, environmental, or viral factors. This study investigated BPV type diversity in cattle from the Province Santo Domingo de Tsáchilas in Ecuador. Warty lesions were collected from 30 cattle across eight farms. Nucleic acids were extracted using a silicon dioxide-based method, and the partial L1 gene was amplified with PCR. DNA sequences were analyzed using maximum likelihood phylogenetics. Fifty-seven warty lesions yielded ten well-known BPV types: BPV1, BPV2, BPV4, BPV6, BPV8, BPV9, BPV10, BPV13, BPV14, and BPV42. Recently described viral types, BPV-CR2 from Costa Rica and BPV/BR-UEL08 from Brazil, were also detected, alongside a putative novel viral type, BPVEC2024-6-22.1—likely belonging to the genus Xipapillomavirus. This genus had the highest overall count. In contrast, Deltapapillomaviruses were found across all sampled farms. This study underscores BPV diversity in this localized region of Ecuador, and includes genotypes linked to cancers such as enzootic hematuria. The findings provide important epidemiological insights, contributing to vaccine development or immune therapy and improved disease management. Full article
(This article belongs to the Section Veterinary Microbiology, Parasitology and Immunology)
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25 pages, 5753 KiB  
Article
Effect of New Mesh Fins on the Heat Storage Performance of a Solar Phase Change Heat Accumulator
by Zihan Zhao, Jingzhi Jiang and Jingzhou An
Energies 2025, 18(14), 3718; https://doi.org/10.3390/en18143718 - 14 Jul 2025
Viewed by 273
Abstract
In view of the problems of slow heat storage process and uneven temperature distribution in the existing phase change heat accumulator, a new type of mesh fin heat accumulator was designed and developed which increased the contact area between the phase change material [...] Read more.
In view of the problems of slow heat storage process and uneven temperature distribution in the existing phase change heat accumulator, a new type of mesh fin heat accumulator was designed and developed which increased the contact area between the phase change material (PCM) and the fins, enhanced the apparent thermal conductivity of the PCM, improved the heat storage efficiency of the heat accumulator, blocked the PCM, improved the natural convection erosion of the PCM on the upper and lower parts of the heat accumulator, and melted the PCM in each area more evenly. Fluent15.0 was used to numerically simulate the heat storage process of the mesh fins heat accumulator with the finite volume method. The composite PCM prepared by adding 10% mass fraction of expanded graphite to paraffin wax was used as the heat storage material. A 2D, non-steady-state model, incompressible fluid, and the pressure-based solution method were selected. The energy model and the solidification and melting model based on the enthalpy method were used to simulate and calculate the phase change process of PCM. The PISO algorithm was used. The influences of the structural parameters of the mesh fins on the heat storage condition of the heat accumulator were investigated by numerical simulation. The results showed that with the increase in the radius R of the mesh fin, the heat storage time decreased first and then increased. With the increases in vertical fin thickness c, mesh fins thickness δ, and vertical fins number N, the heat storage time decreased. The optimal mesh fin structure parameters were R = 33.5 mm, c = 3 mm, δ = 3 mm, and N = 8, and the heat storage time was 8086 s, which is 47.8% shorter than that of the concentric tube heat accumulator. Otherwise, with the increases in vertical fin thickness c, mesh fins thickness δ, and vertical fins number N, the PCM volume decreased, which shortened PCM melting time. Full article
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15 pages, 1351 KiB  
Article
An Overlapping IBM-PISO Algorithm with an FFT-Based Poisson Solver for Parallel Incompressible Flow Simulations
by Jiacheng Lian, Qinghe Yao and Zichao Jiang
Fluids 2025, 10(7), 176; https://doi.org/10.3390/fluids10070176 - 4 Jul 2025
Viewed by 321
Abstract
This study addresses computational challenges in the immersed boundary method (IBM) with the pressure implicit with split operator (PISO) algorithm for simulating incompressible flows. We introduce a novel time-step splitting method to implement communication overlapping optimization, aiming to reduce costs dominated by the [...] Read more.
This study addresses computational challenges in the immersed boundary method (IBM) with the pressure implicit with split operator (PISO) algorithm for simulating incompressible flows. We introduce a novel time-step splitting method to implement communication overlapping optimization, aiming to reduce costs dominated by the pressure Poisson solver. Using a fast Fourier transform (FFT)-based approach, the Poisson equation is solved efficiently with O(NlogN) complexity. Our method interleaves IBM force calculations with Poisson phases, employing asynchronous communication to overlap computation with global data exchanges. This reduces communication overhead, enhancing scalability. Validation through benchmark simulations, including flow around a cylinder and particle-laden flows, shows improved efficiency and accuracy comparable with traditional methods. Implemented in a custom C++ solver using the FFTW library, tests indicate substantial acceleration, with results showing a 40% speed-up and less than 3% deviation in drag and lift coefficients. This research provides an efficient and promising simulation tool for complex flow. Full article
(This article belongs to the Section Flow of Multi-Phase Fluids and Granular Materials)
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6 pages, 237 KiB  
Reply
Reply to Sussman et al. Comment on “Svarch-Pérez et al. Methods for a Non-Targeted Qualitative Analysis and Quantification of Benzene, Toluene, and Xylenes by Gas Chromatography-Mass Spectrometry of E-Liquids and Aerosols in Commercially Available Electronic Cigarettes in Mexico. Int. J. Environ. Res. Public Health 2024, 21, 1308”
by Alejandro Svarch-Pérez, María Vanessa Paz-González, Carlota Ruiz-Juárez, Juan C. Olvera-Chacón, Angelina Larios-Solís, Santiago Castro-Gaytán, Eugenia Aldeco-Pérez and Jorge Carlos Alcocer-Varela
Int. J. Environ. Res. Public Health 2025, 22(7), 1050; https://doi.org/10.3390/ijerph22071050 - 30 Jun 2025
Viewed by 361
Abstract
The paper titled “Methods for a Non-Targeted Qualitative Analysis and Quantification of Benzene, Toluene, and Xylenes by Gas Chromatography-Mass Spectrometry of E-Liquids and Aerosols in Commercially Available Electronic Cigarettes in Mexico” was submitted in compliance with all the requirements of the editorial and [...] Read more.
The paper titled “Methods for a Non-Targeted Qualitative Analysis and Quantification of Benzene, Toluene, and Xylenes by Gas Chromatography-Mass Spectrometry of E-Liquids and Aerosols in Commercially Available Electronic Cigarettes in Mexico” was submitted in compliance with all the requirements of the editorial and journal in question, as evidenced by the dates and the respective backup documentation [...] Full article
21 pages, 614 KiB  
Article
The Decarbonisation of Heating and Cooling Following EU Directives
by Joana Fernandes, Silvia Remédios, Frank Gérard, Andro Bačan, Martin Stroleny, Vassiliki Drosou and Rosie Christodoulaki
Energies 2025, 18(13), 3432; https://doi.org/10.3390/en18133432 - 30 Jun 2025
Cited by 1 | Viewed by 294
Abstract
Heating and cooling (H&C) accounts for approximately 50% of the European Union’s (EU) total energy demand and remains significantly reliant on imported fossil fuels. Hence, addressing the decarbonization of the H&C sector is key to achieving a successful energy transition. At the EU [...] Read more.
Heating and cooling (H&C) accounts for approximately 50% of the European Union’s (EU) total energy demand and remains significantly reliant on imported fossil fuels. Hence, addressing the decarbonization of the H&C sector is key to achieving a successful energy transition. At the EU level, several legislative instruments within the Fit for 55 package directly target the decarbonization of H&C, including the core directives on renewable energy, energy efficiency, and the energy performance of buildings. At the national level, EU Member States (MSs) have developed National Energy and Climate Plans (NECPs), which are the main framework for defining national energy transition strategies, including measures to address H&C. Within the EU-funded REDI4HEAT project, a guideline was developed to support the assessment of policy documents—particularly NECPs—regarding the robustness of their policies and measures for decarbonizing H&C. This assessment framework supports the identification of gaps and opportunities through six key Strategic Policy Priority (SPP) areas, offering a set of policy options that can be further elaborated into effective measures. The design of these policy measures is informed by the Knowledge Sharing Centre—an online repository of replicable and adaptable initiatives that can be tailored to the specific geographical, social, and economic contexts of each MS. Full article
(This article belongs to the Collection Energy Transition Towards Carbon Neutrality)
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20 pages, 3264 KiB  
Article
The Crucial Role of Data Quality Control in Hydrochemical Studies: Reevaluating Groundwater Evolution in the Jiangsu Coastal Plain, China
by Claudio E. Moya, Konstantin W. Scheihing and Mauricio Taulis
Earth 2025, 6(3), 62; https://doi.org/10.3390/earth6030062 - 29 Jun 2025
Viewed by 301
Abstract
A vital step for any hydrochemical assessment is properly carrying out quality assurance and quality control (QA/QC) techniques to evaluate data confidence before performing the assessment. Understanding the processes governing groundwater evolution in coastal aquifers is critical for managing freshwater resources under increasing [...] Read more.
A vital step for any hydrochemical assessment is properly carrying out quality assurance and quality control (QA/QC) techniques to evaluate data confidence before performing the assessment. Understanding the processes governing groundwater evolution in coastal aquifers is critical for managing freshwater resources under increasing anthropogenic and climatic pressures. This study reassesses the hydrochemical and isotopic data from the Deep Confined Aquifer System (DCAS) in the Jiangsu Coastal Plain, China, by firstly applying QA/QC protocols. Anomalously high Fe and Mn concentrations in several samples were identified and excluded, yielding a refined dataset that enabled a more accurate interpretation of hydrogeochemical processes. Using hierarchical cluster analysis (HCA), principal component analysis (PCA), and stable and radioactive isotope data (δ2H, δ18O, 3H, and 14C), we identify three dominant drivers of groundwater evolution: water–rock interaction, evaporation, and seawater intrusion. In contrast to earlier interpretations, we present clear evidence of active seawater intrusion into the DCAS, supported by salinity patterns, isotopic signatures, and local hydrodynamics. Furthermore, inconsistencies between tritium- and radiocarbon-derived residence times—modern recharge indicated by 3H versus Pleistocene ages from 14C—highlight the unreliability of previous paleoclimatic reconstructions based on unvalidated datasets. These findings underscore the crucial role of robust QA/QC and integrated tracer analysis in groundwater studies. Full article
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14 pages, 2192 KiB  
Article
AQbD Approach Applied to NIR in a Complex Topical Formulation: Bifonazole as Case Study
by Lucas Chiarentin, Vera Moura, Alberto A. C. C. Pais and Carla Vitorino
Pharmaceutics 2025, 17(7), 835; https://doi.org/10.3390/pharmaceutics17070835 - 26 Jun 2025
Viewed by 322
Abstract
Background: A key challenge in modern pharmaceutical research is developing predictive models for drug formulation behavior. Since permeability is closely linked to molecular properties, considering a broad of characteristics is essential for building reliable predictive tools. Near-infrared spectroscopy (NIR), a non-destructive, non-invasive, and [...] Read more.
Background: A key challenge in modern pharmaceutical research is developing predictive models for drug formulation behavior. Since permeability is closely linked to molecular properties, considering a broad of characteristics is essential for building reliable predictive tools. Near-infrared spectroscopy (NIR), a non-destructive, non-invasive, and chemically specific method, offers a powerful alternative to current gold-standard methods approved by regulatory agencies. Objectives: This study aims to apply a partial analytical quality by design (AQbD) approach to enhance the understanding and development of NIR and RP-HPLC methodologies. Methods: The employment of NIR with multivariate data analysis enabled the establishment of chemometric models for the classification and quantification of bifonazole (BFZ) in cream formulations. Results: An analytical target profile (ATP) was defined to guide the selection of critical method variables and support method design and development activities. Risk assessment was carried out using an Ishikawa diagram. For the RP-HPLC method, key performance parameters such as peak area, theoretical plates, tailing factor, and assay were evaluated, while NIR spectra and BFZ concentration were considered for method performance. The quantification models enabled the accurate determination of BFZ content, yielding results of 8.48 mg via NIR and 8.34 mg via RP-HPLC, with an RSD of 1.25%. Conclusions: These findings demonstrate the robustness and reliability of the models, making them suitable for routine quality control of BFZ formulations. Future research should aim to explore its use for monitoring permeation dynamics in real time and integrating it into regulatory frameworks to standardize its application in pharmaceutical quality control and formulation development. Full article
(This article belongs to the Section Pharmaceutical Technology, Manufacturing and Devices)
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15 pages, 2320 KiB  
Article
Enhanced Assessment of Transition Metal Copper Sulfides via Classification of Density of States Spectra
by Md Tohidul Islam, Catalina Victoria Ruiz, Claudia Loyola, Joaquin Peralta and Scott R. Broderick
Solids 2025, 6(3), 32; https://doi.org/10.3390/solids6030032 - 25 Jun 2025
Viewed by 440
Abstract
Understanding how crystal structure influences electronic properties is crucial for discovering new functional materials. In this study, we utilized Kernel Principal Component Analysis (KPCA) to classify and analyze the Density of States (DOS) of transition metal sulfide (TMS) compounds, particularly copper-based sulfides. By [...] Read more.
Understanding how crystal structure influences electronic properties is crucial for discovering new functional materials. In this study, we utilized Kernel Principal Component Analysis (KPCA) to classify and analyze the Density of States (DOS) of transition metal sulfide (TMS) compounds, particularly copper-based sulfides. By mapping high-dimensional DOS data into a lower-dimensional space, we identify clusters corresponding to different crystal systems and detect outliers with significant deviations from their expected groups. These outliers exhibit unusual electronic configurations, suggesting potential applications in semiconductors, thermoelectric devices, and optoelectronic devices. Projected Density of States (PDOS) analysis further reveals how orbital hybridization governs the electronic structure of these materials, highlighting key differences between structurally similar compounds. Additionally, we analyze phase stability through inter-cluster distance measurements, identifying potential phase transformations between closely related structures. The implications for this work in terms of modifying chemistries and generalized DOS predictions are discussed. Full article
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14 pages, 2874 KiB  
Article
Quantitative Analysis of Lithium in Natural Brines from the Lithium Triangle by Laser-Induced Breakdown Spectroscopy
by Juan Molina M., Carisa Sarchi, Alvaro Y. Tesio, César Costa-Vera and Diego M. Díaz Pace
Atoms 2025, 13(6), 56; https://doi.org/10.3390/atoms13060056 - 17 Jun 2025
Viewed by 391
Abstract
Lithium (Li)-rich continental brines found in the Lithium Triangle region in South America are a natural resource of paramount importance. In the present research, the analytical performance of laser-induced breakdown spectroscopy (LIBS) technology was assessed for the quantitative analysis of Li in natural [...] Read more.
Lithium (Li)-rich continental brines found in the Lithium Triangle region in South America are a natural resource of paramount importance. In the present research, the analytical performance of laser-induced breakdown spectroscopy (LIBS) technology was assessed for the quantitative analysis of Li in natural brines aimed at enhancing the efficient exploration of salt flats (called salars). Brine samples were collected from different salars located in the Puna plateau (Northwest Argentina) and analyzed by LIBS in the form of solid pressed pellets. Broadband emission spectra (180–900 nm) were recorded and spectrally analyzed by specially designed computational algorithms. The laser-induced plasmas were characterized by calculating the electron density and the temperature. The Li elemental concentrations in the brines were determined through univariate calibration with the Li I emission line at 670.77 nm by using a suitable set of standards with Li concentrations up to 1300 μg/g. The calculated limit of detection was LoD = 0.2 ± 0.1 μg/g. The Li content in the brines determined with LIBS showed a good agreement (normalized standard deviation: σN = 25%) with the concentrations measured with atomic absorption spectroscopy. The results demonstrated the feasibility of the LIBS technique for the quantitative analysis of Li in natural brines, thus contributing to advancing the exploration of Li-rich resources. Full article
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