jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Raphael Gruber | Jan Rothörl | Sven Fröhlich | Maarten A. Brems | Fabian Kammerbauer | Maria‐Andromachi Syskaki | Elizabeth M. Jefremovas | Sachin Krishnia | Asle Sudbø | Peter Virnau | Mathias Kläui
Source: ArXiv.org (preprint, 2025-01-22)
Field: Materials Science — Surfaces, Coatings and Films

Imaging Topological Defect Dynamics Mediating 2D Skyrmion Lattice Melting Topological defects are the key feature mediating 2D phase transitions. However, both resolution and tunability have been lacking to access the dynamics of the transitions. With dynamic Kerr microscopy, we directly capture the melting of a confined 2D magnetic skyrmion lattice with high resolution in real-time and -space. Skyrmions in magnetic thin films are two-dimensional, topologically non-trivial quasi-particles that provide rich dynamics as well as unique tunability as an essential ingredient for controlling phase behavior: We tune the skyrmion size and effective temperature on the fly to drive the two-step melting through an intermediate hexatic regime between the solid lattice and the isotropic liquid. We quantify the characteristic occurrence of topological defects mediating the transitions and reveal the so-far inaccessible dynamics of the lattice dislocations. The full real-time and -space imaging reveals the diffusion coefficient of the dislocations, which we find to be orders of magnitudes higher than that of the skyrmions. Skyrmion ; Lattice (music) ; Physics ; Condensed matter physics ; Dynamics (music) ; Topology (electrical circuits) ; Materials science ; Mathematics ; Combinatorics Electron and X-Ray Spectroscopy Techniques ; Advancements in Photolithography Techniques ; Welding Techniques and Residual Stresses
Authors: Jana Sádecká | Katarína Hroboňová | Sonja Veljović | Michaela Jakubíková
Source: European Food Research and Technology (article, 2025-08-20)
Field: Chemistry — Analytical Chemistry

UV-Vis absorption, synchronous fluorescence spectroscopy, and HPLC-DAD in sweet wine age research Abstract The quality and price of wine depend on raw materials, geographical origin, specific production processes, and product aging. The prediction of the age of wine based on chemical composition is laborious and time-consuming, so spectroscopic methods are studied as a faster and cheaper but still reliable alternative. In this study, UV-Vis absorption and synchronous fluorescence (SF) spectral data sets for undiluted and diluted sweet wines were obtained, and each data set was then evaluated separately by partial least squares (PLS) regression to predict the age of the wines, using the entire data set or significant spectral variables selected by forward selection of predictors and Variable Importance in Projection-PLS (VIP-PLS). The VIP-PLS model based on the SF spectral data of diluted samples had the best performance characteristics (coefficient of determination of cross-validation (R 2 CV) of 0.992, root mean square error of cross-validation (RMSECV) of 0.5 years, coefficient of determination of prediction (R 2 P) of 0.990, root mean square error of prediction (RMSEP) of 0.8 years, and relative predictive deviation (RPD) of 9.2). To assign the selected spectral variables to chemical compounds, phenolic compounds (catechin, caffeic acid, caftaric acid, gallic acid, protocatechuic acid, and p -coumaric acid) were determined by the HPLC-DAD method, and their contents were correlated with the age of the wine. A high correlation was found between the age of the wine and the content of caftaric acid, catechin, and gallic acid ( p &lt; 0.0001). Therefore, and considering their characteristic spectral features, these compounds can be related to some of the selected variables. Overall, SF spectroscopy combined with chemometric methods could establish an advanced analytical tool for wine age prediction that significantly reduces analytical time, cost, and environmental damage compared to chemical and chromatographic methods. Wine ; Fluorescence spectroscopy ; Fluorescence ; Chemistry ; Absorption (acoustics) ; Spectroscopy ; Absorption spectroscopy ; Ultraviolet visible spectroscopy ; Analytical Chemistry (journal) ; Photochemistry ; Chromatography ; Food science ; Organic chemistry ; Optics ; Physics Spectroscopy and Chemometric Analyses ; Fermentation and Sensory Analysis ; Phytochemicals and Antioxidant Activities
Authors: Upendra Vaghela
Source: Preprints.org (preprint, 2025-12-29)
Field: Chemistry — Analytical Chemistry

Comparative Evaluation of High-Performance Liquid Chromatography versus Total Organic Carbon Analysis for Cleaning Validation in Pharmaceutical Manufacturing Background: Cleaning validation is a critical component of pharmaceutical manufacturing quality assurance, ensuring the prevention of cross-contamination between production batches. Two predominant analytical techniques, High-Performance Liquid Chromatography (HPLC) and Total Organic Carbon (TOC) analysis, are widely employed for residue detection, yet the optimal selection between these methodologies remains a subject of ongoing debate within the industry. Objective: This review critically evaluates the comparative advantages, limitations, and application contexts of HPLC and TOC analysis in pharmaceutical cleaning validation programs, providing evidence-based guidance for method selection. Methods: A comprehensive literature review was conducted examining peer-reviewed publications, regulatory guidance documents, and industry case studies from 2010 to 2025. Selection criteria included studies comparing analytical performance, regulatory compliance, and practical implementation considerations. Results: HPLC demonstrates superior specificity for active pharmaceutical ingredient (API) quantification with detection limits typically ranging from 0.1–10 µg/mL, while TOC analysis offers advantages in non-specific organic contamination detection with broader applicability and faster analysis times (typically 3–8 minutes versus 15–60 minutes for HPLC). Regulatory guidance from the FDA and EMA supports both methodologies when appropriately validated, with the selection dependent on the specific cleaning validation objectives. Conclusions: Neither technique is universally superior; rather, the optimal choice depends on the validation objective, equipment characteristics, product portfolio complexity, and regulatory requirements. A risk-based approach combining both methodologies may provide the most comprehensive cleaning validation strategy for multi-product facilities. Active ingredient ; Pharmaceutical manufacturing ; Pharmaceutical industry ; Quality (philosophy) ; Portfolio ; Selection (genetic algorithm) ; Product (mathematics) Analytical Methods in Pharmaceuticals ; Pesticide Residue Analysis and Safety ; Analytical Chemistry and Chromatography
Authors: Anastasia Povolotckaia | Dmitrii Pankin | Mikhail Gareev | D A Serebrjakov | Anatoly Gulyaev | Evgenii Borisov | Аndrey А. Boyko | Sergey Borzenko | Sergey Belousov | Oleg V. Noy | Maksim Moskovskiy
Source: Molecules (article, 2025-06-13)
Field: Chemistry — Analytical Chemistry

Hyperspectral Imaging Study of Wheat Grains Infected with Several Fusarium Fungal Species and Their Identification with PCA-Based Approach Wheat is an important agricultural crop grown under various conditions on five continents. The ability to promptly detect and defeat fungal diseases has a significant impact on the volume of the obtained harvest. One of the most significant threats to human and domestic animal health is metabolites produced by <i>Fusarium</i> genus fungi. In this regard, this work is devoted to the possibility of the rapid differentiation between healthy grains and grains simultaneously infected with several species of <i>Fusarium</i> genus fungi (<i>Fusarium graminearum</i> Schwabe FG-30, <i>Fusarium poae</i> Kr-20-14, <i>Fusarium roseum</i> (<i>sambucinum</i>) St-20-3) for practical reasons. An approach based on obtaining hyperspectral data with their subsequent processing using the principal component analysis (PCA) method and determining statistically important spectral regions sensitive for grain infection at different stages (5 and 40 days) was proposed. The effects of the grain orientation and data dimensionality on the classification result were studied. For further practical application in devices for the rapid identification of wheat grains infected with <i>Fusarium</i>, a method based on the use of reflection at wavelengths of 400, 451, 708, 783, 801, and 863 nm, together with normalization [0, 1] and the subsequent projection of spectral data onto the first three principal components (PCs), was proposed, regardless of the grain orientation. Fusarium ; Hyperspectral imaging ; Principal component analysis ; Biology ; Normalization (sociology) ; Wheat grain ; Spectral signature ; Agronomy ; Botany ; Mathematics ; Remote sensing ; Artificial intelligence ; Computer science ; Statistics ; Geography Spectroscopy and Chemometric Analyses ; Mycotoxins in Agriculture and Food ; Bee Products Chemical Analysis
Authors: Esteban A. Roca-Nasser | Miriam Medina‐García | Miguel Ángel Martínez‐Domingo | Eva M. Valero | Luis Cuadros-Rodrı́guez | Ana M. Jiménez–Carvelo
Source: Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (article, 2025-06-07)
Field: Chemistry — Analytical Chemistry

Oat flour identification and quantification for multigrain bread – The successful combination of hyperspectral imaging, information theory and chemometrics for conformity assessment Ensuring the authenticity of commercial bread remains a critical concern because fraudulent cereal blends and the substitution of cheaper flours in premium bread can mislead consumers and compromise product integrity. This study describes a novel analytical methodology for the evaluation of oat flour content in cereal bread using the synergy between hyperspectral imaging, information theory, and chemometrics. By evaluating spectral data captured from hyperspectral imaging in short-wave infrared and visible-NIR ranges, Shannon's entropy and information index were employed as objective criteria for selecting the most informative spectral range, ensuring optimal classification performance. Multivariate methods such as partial least squares discriminant analysis and support vector machine were introduced to differentiate single cereal breads (wheat, spelt, oat, and rye) with an accuracy of up to 0.96. Moreover, a novel quantification approach based on previous methodologies (quantification based on pixel counting) was applied to indirectly estimate the proportion of oat flour in binary bread blends. Results show that integrating information theory with hyperspectral imaging can increase efficiency by guiding spectral selection and improving classification and quantification outcomes. This methodology offers a robust alternative for bread conformity assessment, addressing the lack of standardized post-production methods and the need to align with current regulatory frameworks. Chemistry ; Chemometrics ; Hyperspectral imaging ; Identification (biology) ; Conformity ; Conformity assessment ; Chromatography ; Biochemical engineering ; Environmental chemistry ; Remote sensing ; Psychology Spectroscopy and Chemometric Analyses ; Food composition and properties ; Meat and Animal Product Quality
Authors: Morayma Muñoz | D. Flores | Grace Morillo | Ricardo Narváez | A. Marcilla | Marco Rosero
Source: Preprints.org (preprint, 2025-09-25)
Field: Materials Science — Materials Chemistry

Comprehensive Review of SBA-15 Mesoporous Silica: Functionalization Strategies, Diffusion Mechanisms, and Emerging Applications Mesoporous materials have attracted increasing attention due to their ordered pore systems, tunable surface chemistry, and versatile applications in catalysis, adsorption, and environmental technologies. Among them, SBA-15 stands out for its large surface area, uniform mesopores, and high hydrothermal stability, which make it a promising platform for gas adsorption and mass transport studies. This review examines the functionalization of SBA-15 through strategies such as post-synthesis grafting and co-condensation, focusing on the introduction of amines, thiols, and organometallic species that enhance selectivity, adsorption capacity, and thermal stability. The discussion integrates classical diffusion models, including Fickian and Knudsen transport, with more advanced approaches such as the Maxwell–Stefan formalism, to describe molecular transport within mesoporous networks and highlight the role of van der Waals interactions in gas capture processes. Special emphasis is placed on the relationship between structural features and diffusive behavior, supported by recent advances in computational modeling and spectroscopic validation. Applications in CO₂ capture, heterogeneous catalysis, drug delivery, and environmental remediation are critically assessed to illustrate the versatility of functionalized SBA-15. The review concludes by outlining future perspectives on the rational design of hierarchical and multifunctional mesoporous materials for clean energy conversion, pollutant removal, and biomedical applications. Surface modification ; Mesoporous material ; Adsorption ; Rational design ; Surface diffusion ; van der Waals force Mesoporous Materials and Catalysis ; Zeolite Catalysis and Synthesis ; Polyoxometalates: Synthesis and Applications
Authors: Mario Matijević | Krešimir Trontl | Siniša Šadek | Paulina Družijanić
Source: Applied Sciences (article, 2025-07-11)
Field: Materials Science — Materials Chemistry

Point-Kernel Code Development for Gamma-Ray Shielding Applications The point-kernel (PK) technique has a long history in applied radiation shielding, originating from the early days of digital computers. The PK technique applied to gamma-ray attenuation is one of many successful applications, based on the linear superposition principle applied to distributed radiation sources. Mathematically speaking, the distributed source will produce a detector response equivalent to the numerical integration of the radiation received from an equivalent number of point sources. In this treatment, there is no interference between individual point sources, while inherent limitations of the PK method are its inability to simulate gamma scattering in shields and the usage of simple boundary conditions. The PK method generally works for gamma-ray shielding with corrective B-factor for scattering and only specifically for fast neutron attenuation in a hydrogenous medium with the definition of cross section removal. This paper presents theoretical and programming aspects of the PK program developed for a distributed source of photons (line, disc, plane, sphere, slab volume, etc.) and slab shields. The derived flux solutions go beyond classical textbooks as they include the analytical integration of Taylor B-factor, obtaining a closed form readily suitable for programming. The specific computational modules are unified with a graphical user interface (GUI), assisting users with input/output data and visualization, developed for the fast radiological characterization of simple shielding problems. Numerical results of the selected PK test cases are presented and verified with the CADIS hybrid shielding methodology of the MAVRIC/SCALE6.1.3 code package from the ORNL. Electromagnetic shielding ; Computer science ; Source code ; Computational science ; Point source ; Physics ; Optics ; Programming language Radiation Shielding Materials Analysis ; Graphite, nuclear technology, radiation studies ; Nuclear Physics and Applications
Authors: Pradip Sapkota | Jales M. O. Fonseca | Ramasamy Perumal | José Crossa | William L. Rooney
Source: Plants (article, 2025-09-15)
Field: Chemistry — Analytical Chemistry

Near-Infrared Spectroscopy-Based Phenomics Data Can Improve Genomic Prediction of Agronomic and Grain Quality Traits Across Multi-Environment Sorghum Hybrid Trials In recent years, phenotyping approaches in plant breeding have expanded in both methodology and data collection capacity. One such tool, Near-Infrared Spectroscopy (NIRS) generates a wealth of reflectance values for biological samples. To test the potential of NIRS-based predictions, a hundred grain sorghum hybrids generated from a 10 × 10 factorial mating design were evaluated across eight environments. Hybrids were phenotyped for grain yield, days to anthesis, plant height, kernel hardness index, kernel diameter, and kernel weight. Hybrid grain samples were scanned with NIRS to generate phenomic data while parental lines were genotyped using genotyping by sequencing. Three different predictive models: genomic prediction (GP), phenomic prediction (PP), and GP + PP were fitted. Three different cross-validation schemes of untested hybrids in characterized environments (CV1), tested hybrids in uncharacterized environments (CV2), and untested hybrids in uncharacterized environments (CV3) were completed. GP + PP significantly improved over GP for days to anthesis, kernel hardness index, kernel diameter, and kernel weight for CV1. Prediction accuracy of GP + PP was also significantly improved for the kernel hardness index and kernel weight for CV2 and CV3. Depending on logistics, phenomic prediction has the potential to complement or supplement genomic data for predictive strategies in sorghum. Phenomics ; Sorghum ; Hybrid ; Kernel (algebra) ; Genomic selection ; Plant breeding Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Genetic Mapping and Diversity in Plants and Animals
Authors: Freddy Tua Musa Panggabean | Riani Lubis | Michael Sijabat | Amelia Syafitri | Eka Guspi Anti Siregar | Della Shinta Simbolon | Cindy Monalisa Sihombing
Source: MANAGERE Indonesian Journal of Educational Management (article, 2025-09-18)
Field: Chemistry — Physical and Theoretical Chemistry

Bridging Pedagogy and Reality: Classroom Management and Lesson Planning of Pre-Service Chemistry Teachers This study aims to evaluate the implementation of learning and classroom management strategies by prospective chemistry teachers during teaching practice. Using a qualitative approach with a case study method, data were collected through participatory observation, semi-structured interviews, and analysis of learning documentation. The results showed that most prospective teachers were able to compile lesson plans systematically and adjust the material to the students' abilities. However, weaknesses were found in formulating specific learning indicators, limitations in the variety of methods, and a lack of integration of learning technology. In terms of classroom management, prospective teachers demonstrate basic skills in maintaining order and time management; however, student participation remains low due to the prevalence of lectures and reactive strategies. The main obstacles include a lack of confidence in trying innovative methods and the limitations of learning media. The implications of these findings underscore the importance of strengthening pedagogical competence, particularly in the use of interactive methods, technology, and the development of reflective skills. Continuous evaluation and intensive coaching are necessary to enhance the professional readiness of prospective teachers in responding to fundamental classroom dynamics. Coaching ; Classroom management ; Bridging (networking) ; Variety (cybernetics) ; Citizen journalism ; Professional development ; Lesson study ; Teaching method ; Qualitative research Various Chemistry Research Topics ; Science Education and Pedagogy ; Innovative Teaching Methods
Authors: 程佳 Cheng Jia | 苏成欢 Su Chenghuan | 郭嘉伟 Guo Jiawei | 杨蛟 Yang Jiao | 王东东 Wang Dongdong | 吴芯洋 Wu Xinyang | 宋迪 Song Di | 王佳琪 Wang Jiaqi | 王浟 Wang You
Source: Laser & Optoelectronics Progress (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

光学隐身技术综述 近年来，随着电磁和材料技术日新月异的发展，隐身技术取得了极大进步。隐身技术在军事领域具有极其重要的应用价值。迄今为止，研究者已在光学隐身领域进行了大量卓有成效的研究，提出了基于变换光学、散射相消和几何光学的隐身方法。超材料的出现使得前两种光学隐身技术逐渐由理论变为现实。本文从光学的基本原理出发，介绍了以上几种主流光学隐身技术的基本原理及研究现状，分析了每种技术的优势及不足，并展望了光学隐身技术未来的发展趋势。 Computer science Metamaterials and Metasurfaces Applications
Authors: Asif Mahmood | Yujin Park | Naureen Butt | Joohoon Kim | Dongliang Gao | Muhammad Zubair | Tauseef Tauqeer | Lei Gao | Muhammad Qasim Mehmood | Junsuk Rho
Source: Advanced Functional Materials (article, 2025-10-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ultraviolet–Visible Spin‐Resolved Chip‐Scale Spectroscopy Abstract High‐resolution and lightweight broadband spectrometers with polarization‐resolving capabilities are crucial for advancing the agrochemical and pharmaceutical industries. Such cutting‐edge devices enable precise chemical analysis and process monitoring by transforming complex optical setups into compact, cost‐effective solutions. However, due to bulky and complex assemblies, achieving simultaneous spectral and polarization information remains challenging. To overcome this, this study develops and experimentally demonstrates a dual‐band, highly efficient circular polarization multiplexed multifocal metalens spectrometer, unlocking the spectral content and polarization information within the Ultraviolet–Visible (UV–Vis) is wavelength range (320–450 nm). Using bandgap‐engineered CMOS‐compatible silicon nitride, this design optimizes single‐element planar arrays to replicate the functionality of multiple optical components. It integrates wavelength, phase, and polarization multiplexing within a single, minimalistic structure. The Pancharatnam–Berry Phase (PB) phase element‐based geometric metasurface maps spectral data into focused spots, enabling circular polarization discrimination. Simulated and experimental results align closely, confirming the effectiveness of the approach. This design platform simplifies the optical information process and supports the generation of portable chiral spectrometers, a groundbreaking advancement for numerous real‐life applications like environmental sensing, healthcare, and many more. Multiplexing ; Broadband ; Polarization (electrochemistry) ; Spectrometer ; Planar ; Circular polarization ; Spectroscopy ; Silicon Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Magnetic properties of thin films