jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Austin R. Sartori | Anil Prakash | Elnaz Safari | Mikhail Zamkov | Pavel Anzenbacher
Source: Analysis & Sensing (article, 2025-08-09)
Field: Chemistry — Spectroscopy

Rapid Determination of Association Constants using Routine Plate Reader Measurements Though widely used for the accurate determination of host–guest binding constants, traditional fluorescence titrations are often too laborious for high‐throughput (HT) or multivariable screening. Herein, it is demonstrated that standard microplate readers can approximate binding affinities across multiple supramolecular systems, different analytes, and stoichiometries, offering a scalable and time‐efficient alternative to fluorimeters. Using diverse model systems, including a pH‐responsive dye, a Zn 2+ ‐binding fluorophore (8‐hydroxyquinoline‐5‐sulfonic acid) (1:2), a ratiometric anion‐responsive terpyridine complex (ZnCl 2 (BPh‐tpy)) which binds PPi (3:1), and a neutral guest‐binding system (cucurbit[7]uril with proflavine, 1:1), it is shown that plate‐reader measurements yield binding constants that closely mirror those obtained from the fluorimeter. Moreover, the HT multi‐well plate format enables the simultaneous acquisition of large datasets that support statistically robust chemometric analysis. In each case, Support Vector Machine regression models are trained to predict analyte concentration with high accuracy (prediction errors of 2.7–4.3%). Additionally, the methodology provides practical estimations of limits of detection and limits of quantification using the same plate data, further enhancing its utility. This platform preserves analytical rigor and introduces a path toward integrating statistical robustness and machine learning in sensor development, using instrumentation readily available in most research settings at a fraction of the cost. Analyte ; Chemistry ; Fluorophore ; Titration ; Plate reader ; Biological system ; Computer science ; Fluorescence ; Chromatography ; Physical chemistry ; Optics Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials ; Analytical Chemistry and Sensors
Authors: Kenji Hori | Yuichiro Matsuo | Toru Yamaguchi | Kimito Funatsu
Source: Molecular Informatics (article, 2025-02-01)
Field: Chemistry — Spectroscopy

An Attempt to Classify Elementary Reactions on the Basis of TS Motifs Reactions commonly used in synthetic organic chemistry are named after their discoverers or developers. They are called the name reactions and generally consist of several elementary reactions. Quantum chemical calculations can optimize transition state (TS) structures of the elementary reactions. The geometrical feature of TS is called TS motif. We have constructed a database (QMRDB) with the TS motif information and have been continuing to accumulate them. In the present study, we extracted 102 elementary reactions from the QMRDB and attempted to classify them using the Kohonen self-organization map. As the results, all the TS motifs were clustered. By firing a target compound on a Kohonen map generated, we expect to be able to easily find the TS motifs most similar to the target. Self-organizing map ; Motif (music) ; Computer science ; Structural motif ; Pattern recognition (psychology) ; Artificial intelligence ; Chemistry ; Artificial neural network ; Physics Molecular spectroscopy and chirality ; Various Chemistry Research Topics ; Computational Drug Discovery Methods
Authors: Kang Xiang | Yueyuan Wang | Shi Huang | Hongyuan Song | Alberto Leonardi | Peter Garland | Sharif Ahmed | Michał M. Kłosowski | H.M. Yang | Mengnie Li | Jiawei Mi
Source: ArXiv.org (article, 2025-12-29)
Field: Materials Science — Materials Chemistry

Operando study of the evolution of peritectic structures in metal solidification by quasi-simultaneous synchrotron X-ray diffraction and tomography Using quasi-simultaneous synchrotron X-ray diffraction and tomography techniques, we have studied in-situ and in real-time the nucleation and co-growth dynamics of the peritectic structures in an Al-Mn alloy during solidification. We collected ~30 TB 4D datasets which allow us to elucidate the phases' co-growth dynamics and their spatial, crystallographic and compositional relationship. The primary Al4Mn hexagonal prisms nucleate and grow with high kinetic anisotropy -70 times faster in the axial direction than the radial direction. In all cases, a ~5 um Mn-rich diffusion layer forms at the liquid-solid interface, creating a sharp local solute gradient that governs subsequent phase transformation. The peritectic Al6Mn phases nucleate epitaxially within this diffusion zone, initially forming a thin shell surrounding the Al4Mn with an orientation relationship of {10-10}HCP // {110}O, [0001]HCP // [001]O. Such ~5 um Mn-rich diffusion layers also cause solute depletion at the liquid side of the liquid-solid interface, limiting further epitaxial phase growth, but prompting phase re-nucleation and branching at crystal edges, resulting tetragonal prism structures that no longer follow the initial orientation relationship. The anisotropic diffusion also led to the formation of core defects at the centre of both phases. Furthermore, increasing cooling rate from 0.17 to 20 °C/s can disrupt the stability of the solute diffusion zone, effectively suppressing the formation of the core defects and forcing a transition from faceted to non-faceted morphologies. Our work establishes a new theoretical framework for how to tailor and control the peritectic structures in metallic alloys through solidification processes. Nucleation ; Synchrotron ; Tetragonal crystal system ; Phase (matter) ; Diffusion ; Diffraction ; Epitaxy ; Anisotropy ; Crystallization Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Intermetallics and Advanced Alloy Properties
Authors: Shad Abdelmoumen Serroune | I Rahman KHASANI | Sandra Merrier | Stéphane Devilliers | Tadeshi Ryushi
Source: Clinical Medicine And Health Research Journal (article, 2025-04-24)
Field: Materials Science — Materials Chemistry

Next-Gen Magnetocaloric Cooling: Mnfepsi Nanoparticles for Compact and Sustainable MCHP Systems This study introduces a groundbreaking magnetocaloric heat pump (MCHP) system that replaces traditional rare earth-dependent fixed-bed regenerators with a MnFePSi nanoparticle slurry (50 nm, 10% vol.), achieving simultaneous refrigerant and heat transfer functions. Experimental evaluations under controlled conditions (23°C ±0.2°C, 10 K span) demonstrate a 14.6% improvement in coefficient of performance (COP), 33.4% higher specific power density, and 24.8% system mass reduction compared to conventional gadolinium-based systems. The slurry’s non-Newtonian rheology enables rapid thermal response (56.3% faster) and exceptional temperature uniformity (±0.8°C), while operating at frequencies up to 7.6 Hz. Key innovations include a proprietary experimental platform integrating real-time spin-state monitoring, nano-Hall magnetic field mapping, and coupled CFD-ML modeling. Extended stability tests reveal minimal performance degradation (1.3% COP reduction over 48 hours) and negligible nanoparticle agglomeration (&lt;2%). The complete elimination of rare earth elements reduces lifecycle environmental impact by 60%, addressing critical sustainability challenges in cooling technology. These results establish the first practical demonstration of a rare-earth-free magnetocaloric cooling system with superior efficiency, scalability, and material utilization—setting a new benchmark for sustainable thermal management solutions. The technology’s compact design and enhanced heat transfer coefficients (22% improvement over fixed beds) position it as a transformative approach for next-generation refrigeration, air conditioning, and waste heat recovery applications. Materials science ; Magnetic refrigeration ; Thermodynamics ; Physics Catalytic Processes in Materials Science ; Magnesium Oxide Properties and Applications
Authors: Yujia Wang
Source: X-Disciplinarity (article, 2025-11-21)
Field: Materials Science — Materials Chemistry

A Review of Gold Nanoparticle Used in Biological Application: Bacterial Infection, Cancer Treatment, and Cytotoxicity Study Gold nanoparticles have been studied extensively for various medical applications due to their strong capability for cancer treatment without drugs and their equally strong, but newly identified, potential in the anti-bacterial field. Due to their ease of synthesis, chemical stability, activation by light, and controllable toxicity, gold nanomaterials have attracted enormous interest as novel biomaterials, especially for cancer patients who have an increased rate of infection due to a compromised immune system. This review discussed how gold nanoparticle used in the anti-bacterial and anti-cancer fields, as well as their prospect in further medical research to combine such multi-properties into one kind nanoparticle. Given the adverse impacts of the pandemic spanning 2020 to 2022, a considerable number of research projects were either interrupted or prematurely terminated. As a direct consequence, this review solely encompasses the research progress attained prior to the onset of the pandemic. Notably, the core unresolved issues within this research domain—with specific focus on topics centered around gold nanoparticles—continue to be the subject of ongoing investigation to the present day. Cancer ; Nanomedicine ; Colloidal gold ; Adverse effect ; Pandemic ; Cancer treatment ; Cytotoxicity ; Immune system Nanoparticles: synthesis and applications ; Cancer Research and Treatment ; Nanoparticle-Based Drug Delivery
Authors: El‐Refaie Kenawy | Galal H. Ramzy | Mohamed M. Azaam | Mohamed Rabia | Ahmed I. Ali | Samar A. Khattab
Source: Journal of Inorganic and Organometallic Polymers and Materials (article, 2025-10-27)
Field: Materials Science — Biomaterials

Electrospun SNF/PMMA Nanofibers Doped with La2O3 and Nd2O3 for Energy Applications in Electronic Devices Abstract In this study, electrospun nanofibers based on poly(methyl methacrylate) (PMMA) and sulphonated naphthalene formaldehyde condensate (SNF) doped with rare earth metal oxides (La 2 O 3 and Nd 2 O 3 ) were developed for potential use in energy applications within electronic devices. The morphology of the resulting nanofibers was examined using SEM, confirming uniform fiber formation with diameter range of 160–230 nm. Energy-dispersive X-ray spectroscopy (EDX) validated the successful incorporation of La and Nd oxides. The frequency and temperature dependence of the dielectric constant (ε′), dielectric loss (ε″), and AC conductivity (σ ac ) of the SNF/PMMA nanofibers doped with varying concentrations of Nd 2 O 3 and La 2 O 3 were evaluated at temperature range of (30 °C ~ 120 °C). Dielectric characterization demonstrated a frequency- and temperature-dependent response. At 30 °C and low frequency (1 Hz), the dielectric constant (ε′) achieved values of ~ 16 for Nd2, ~ 12 for Nd1, ~ 6 for La2, and ~ 4 for La1, confirming the superior polarizability imparted by Nd 2 O 3 . The incorporation of SNF enhanced the thermal stability of the polymer matrix, while the rare earth dopants introduced unique electronic, dielectric, and structural properties. Sample coded Nd2, (SNF/PMMA + 0.02% Nd 2 O 3 ), exhibited the highest dielectric constant across the entire frequency range and temperature window, indicating enhanced polarizability due to the high dielectric nature of Nd 2 O 3 and the greater availability of mobile dipoles. These findings highlight the potential of SNF/PMMA-based nanofibers, doped with rare earth elements, as promising candidates for high-performance components in energy storage devices. Graphical Abstract Dielectric ; Polarizability ; Doping ; Nanofiber ; Dielectric loss ; Dopant ; High-κ dielectric ; Permittivity ; Dielectric spectroscopy Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Emad Mahmoud | Zeinab Hussien | Mohamed I. AHMED | Ahlam E. ABDELAAL | Wael F. Shehata | Samiyah Saeed Al-Zahrani | Mohamed A. Abou-Zeid
Source: Notulae Botanicae Horti Agrobotanici Cluj-Napoca (article, 2025-12-10)
Field: Materials Science — Materials Chemistry

Reduction of peanut pod rots and aflatoxin contamination using selected micronutrient nanoparticles Climate-induced biological changes have altered host–pathogen interactions, highlighting the urgent need to strengthen plant defense mechanisms using environmentally safe alternatives to conventional fungicides that often pose ecological risks. This study evaluated the efficacy of micronutrient nanoparticles-iron oxide (Fe₃O₄), manganese oxide (MnO), and zinc oxide (ZnO)-at concentrations of 0, 25, 50, and 100 mg L-¹ in mitigating peanut (Arachis hypogaea L.) pod rot and reducing contamination by aflatoxigenic fungi (Aspergillus flavus and A. parasiticus). Greenhouse and field trials were conducted during the 2022 and 2023 growing seasons to assess their effects on disease incidence, fungal frequency, aflatoxin levels, yield performance, and associated biochemical responses. All nanoparticle treatments significantly reduced pod-rot incidence and aflatoxigenic fungal contamination, with concomitant improvements in yield relative to the untreated control Fe₃O₄ nanoparticles at 100 mg L-¹ exhibited the most excellent efficacy, achieving marked reductions in disease severity and aflatoxin accumulation, while enhancing the activity of antioxidant enzymes (peroxidase, polyphenol oxidase, and catalase) and increasing phenolic compounds, sugars, free amino acids, and protein content. MnO nanoparticles also showed notable but comparatively lower effects, whereas high concentrations of ZnO nanoparticles were associated with increased fungal infection and aflatoxin levels. The findings highlight the potential of micronutrient nanoparticles, particularly Fe₃O₄, as eco-friendly resistance inducers that enhance both biochemical and physiological defenses in peanut plants under biotic stress, provided their concentrations are carefully optimized. Aflatoxin ; Micronutrient ; Contamination ; Fungicide ; Point of delivery ; Arachis hypogaea ; Zinc ; Antioxidant Nanoparticles: synthesis and applications ; Polymer-Based Agricultural Enhancements ; Mycotoxins in Agriculture and Food
Authors: Amanda Acevedo-Jake | B. Mylemans | Danielle F. Kay | Peiyu Zhang | Bogusława Korona | Guto G. Rhys | Aneika C. Leney | Danny T. Huang | Thomas A. Edwards | Laura S. Itzhaki | Derek N. Woolfson | Andrew J. Wilson
Source: ChemRxiv (preprint, 2025-02-18)
Field: Materials Science — Biomaterials

Grafted Coiled-coil Peptides as Multivalent Scaffolds for Protein Recognition Self-assembled peptides are promising templates for the design of inhibitors of protein-protein interaction (PPI) because they can be endowed with affinity- and selectivity-defining amino ac-ids alongside favorable physicochemical properties such as solubility and stability. Here we describe a tunable coiled-coil scaffold and its interaction with MCL-1, an α helix-binding anti-apoptotic protein and important target in oncology. We explore the role of oligomerization, multivalency and co-operativity in PPI inhibition. Hot-spot residues from an MCL-1 binding peptide (NOXA B) are grafted onto the outer surfaces of homo- and hetero-dimeric coiled-coil peptides to obtain inhibitors with mid-nM potency and selectivity over BCL-xL. Binding of ho-modimeric coiled coils to MCL-1 is positively co-operative resulting in stabilization of both part-ners. Homodimeric coiled coils support binding of two copies of the target protein. Modification of the coiled-coil sequence to favor assembly of higher-order scaffolds (trimer and tetramer), negatively impacts inhibitory potency, with AlphaFold2 modelling and biophysical data indicat-ing a complex interplay between coiled-coil oligomerization and target binding. Together, these data establish dimeric coiled coils as the most-promising of such scaffolds to develop inhibitors of α helix-mediated PPIs. Coiled coil ; Electromagnetic coil ; Chemistry ; Scaffold ; Cell biology ; Computer science ; Biophysics ; Biomedical engineering ; Biochemistry ; Engineering ; Biology ; Electrical engineering Supramolecular Self-Assembly in Materials ; Advanced biosensing and bioanalysis techniques ; Chemical Synthesis and Analysis
Authors: Paula Giarolla Silveira | Clara Mariana Gonçalves Lima | Dariush Khademi Shurmasti | Carlos Ramon de Paula Silva | José Luís Contado | V. Anjos | Maria José Valenzuela Bell | Silvani Verruck | Roney Alves da Rocha
Source: Dairy Science and Management (article, 2025-09-25)
Field: Chemistry — Analytical Chemistry

Detection and quantification of water adulteration in goat milk using FT-NIR spectroscopy combined with partial least squares and logistic regression Goat milk is a nutrient-rich food and due to its higher commercial value, it is not uncommon for it to be adulterated by the addition of water and cow milk. In this work, ternary mixtures of goat milk, cow milk and water were analyzed by FT-NIR(S), PLS and Logistic Regression. Exploratory investigation showed three ranges of spectral values most strongly associated with separation between the mixtures analyzed, 10800 to 9800, 8800 to 7200 and 6400 to 5600 cm−1. The PLS models showed good predictive capacity to quantify the percentages of water, goat milk and cow milk in the ternary mixtures over a wide range of values. Logistical Regression was also good at classifying samples into two adulteration groups. FT-NIR spectroscopy, together with multivariate techniques, proved to be very promising as an analytical methodology for the rapid identification of adulteration and economic fraud in goat milk. Partial least squares regression ; Cow milk ; Logistic regression ; Chemometrics ; Ternary operation ; Sheep milk ; Multivariate statistics Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Advanced Chemical Sensor Technologies
Authors: Mart Merwin Magboo | Ellison Borbo | Monet Concepcion M. Detras | Jewel A. Capunitan | Catalino G. Alfafara | Veronica P. Migo
Source: Philippine Journal of Agricultural and Biosystems Engineering (article, 2025-06-30)
Field: Chemistry — Inorganic Chemistry

Comparative Performance of Granulated Carbon and Commercial Resin as Adsorbents for the Extraction of Phytohormones from Coconut Water in Batch Adsorption Experiments The study evaluated coconut-shell derived granulated carbon as a cost-effective, sustainable alternative to commercial synthetic resin for extracting phytohormones from waste coconut water via batch adsorption experiments. The adsorption performances were compared in terms of the following parameters: isotherm type, adsorption capacity, effective loading, equilibration time, separation factor, and extracted phytohormones. Although commercial resin provides higher adsorption capacity of 61.8 mL/g (versus 14.6 mL waste coconut water/g adsorbent) and desirably lower effective loading of 20 g/L (versus 200 g adsorbent/L waste coconut water), granulated carbon offers faster equilibration time of 1 h (versus 3 h) and more favorable separation factor of 0.008 (versus 0.040) at a lower adsorbent cost of PHP 7/L (versus PHP 300/L waste coconut water). Both adsorbents follow Freundlich isotherm of reversible, physical adsorption, for which all obtained extracts contain gibberellic acid 3, indole-3-acetic acid, with kinetin as the most dominant phytohormone. Despite its lesser capacity, granulated carbon could potentially deliver lower processing costs for phytohormone extraction from waste coconut water especially if considering an upscale production. Adsorption ; Pulp and paper industry ; Extraction (chemistry) ; Chemistry ; Activated carbon ; Chemical engineering ; Chromatography ; Nuclear chemistry ; Waste management ; Organic chemistry ; Engineering Coconut Research and Applications ; Food Chemistry and Fat Analysis
Authors: Qian Zhao | Di Zhang | Keyan Chen | Fei‐Fei Sun | Yixin Chen
Source: Journal of Nanobiotechnology (article, 2025-08-06)
Field: Materials Science — Materials Chemistry

Novel multifunctional targeted nanozyme as an ultrasound contrast agent for real-time monitoring and treatment of congenital hydronephrosis renal fibrosis PMIZ-AuNPs demonstrate significant potential as a multifunctional tool for the diagnosis and treatment of CH-induced RF. By targeting oxidative stress and modulating C9 expression, PMIZ-AuNPs improve renal function and offer a promising strategy for the clinical management of CH. Hydronephrosis ; Medicine ; Ultrasound ; Contrast (vision) ; Fibrosis ; Kidney ; Urology ; Pathology ; Radiology ; Internal medicine ; Urinary system ; Computer science ; Artificial intelligence Advanced Nanomaterials in Catalysis ; Acute Kidney Injury Research ; Renal and Vascular Pathologies
Authors: Bin Yao | Miao Zheng
Source: Highlights in Science Engineering and Technology (article, 2025-07-02)
Field: Materials Science — Polymers and Plastics

A Bayesian Optimization Study on the Mechanical Properties of Three-Layer Carbon Fiber Reinforced Epoxy Laminates Based on Genetic Algorithms This paper is based on Abaqus-CAE simulation software to carry out research, with epoxy resin as matrix and carbon fiber as reinforcement material, to analyze the relationship between the ply layup angle of carbon fiber and the final composite material performance, to use design-expert software to carry out the experimental design, to innovatively combine the response surface method with the Bayesian optimization genetic algorithm, to obtain a regression model of the composite material performance and the interaction and coupling between the ply layup angle of carbon fiber, and finally, to use MATLAB to establish a Bayesian optimization genetic algorithm optimization model to realize the different angles of carbon fiber layup of epoxy composites. The regression model of composite material performance and carbon fiber layup angle, as well as the interactive coupling between multi-layer layup angle, finally, the Bayesian optimization genetic algorithm optimization model is established using MATLAB to realize the rapid optimization of carbon fiber layup parameters of epoxy composites with different angles, which provides theoretical support for the actual production of epoxy composites. Epoxy ; Composite material ; Materials science ; Genetic algorithm ; Layer (electronics) ; Bayesian probability ; Bayesian optimization ; Algorithm ; Carbon fibers ; Computer science ; Artificial intelligence ; Machine learning ; Composite number Textile materials and evaluations ; Mechanical Engineering and Vibrations Research ; Mechanical Behavior of Composites