jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jacob J. Whittaker | David Eikrem | Jarrod Talbott Whittaker | Gulaim A. Seisenbaeva | Karin Fromell | Kristina N. Ekdahl | Bo Nilsson | Mats Sandgren | Vadim G. Kessler
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-06-13)
Field: Materials Science — Materials Chemistry

Titanium Nanoparticle Regulates Innate Immunity Abstract In-vivo studies on wound healing have shown that small metal oxide nanoparticles (NPs), such as titania, ferria, and alumina, promote wound closure, likely by enhancing blood coagulation and via activation of the contact system. However, titania differs from the others as it supports the regrowth of normal skin tissue without scarring. This unique effect was hypothesised to result from its ability to suppress inflammation, possibly by interfering with the complement system. E x-vivo whole blood experiments within the present study confirm that titania NPs significantly dampen the immune response and surface plasmon resonance (SPR) biosensor analysis confirms that the nanoparticle binds with nanomolar affinity to complement C3, a central protein in the human innate immune system. To elucidate the molecular basis of this effect, we developed a novel cryo-electron microscopy (cryo-EM) methodology capable of resolving the challenging interface between metal NPs and proteins. This approach revealed that TiO□ binds with high specificity to a single domain on C3. The NP restricts the conformational dynamics of C3 and thus blocks the initiation of the complement cascade. These structural and biophysical insights support the biochemical findings and previous observations within the contact system. Our method advancement demonstrates that cryo-EM can uncover physiologically relevant interactions between proteins and nanomaterials at high resolution and offers a strong foundation for others investigating metal-biological interactions. Innate immune system ; Immunity ; Business ; Immunology ; Medicine ; Immune system Advanced Nanomaterials in Catalysis
Authors: K. Mishra M. | C. Nworah
Source: Journal of Basics and Applied Sciences Research (article, 2025-08-06)
Field: Chemistry — Analytical Chemistry

Enhancing multivariate process monitoring in soybean meal production using robust statistical quality control techniques Statistical process monitoring of many quality variables independently can lead to confounding results. A production process with two or more correlated quality features, require the use of Multivariate Statistical Process Control and Multivariate Capability Analysis. This study employed Multivariate Statistical Quality Control techniques to analyze the soybean meal production at Hule and Sons Nigeria Limited. Quality characteristic of interest were percentage of crude residual oil in the meal after extraction using solvent extraction method; percentage moisture content; free fatty acid (FFA); amount of phosphorus and the flash point. The study investigates the stability and capability of the multivariate process using advanced statistical process control techniques. Hoteling’s T2 square control chart, applied on the transformed data, indicated statistical control with no out-of-control signals detected as all the points fall below the upper control limit of 13.19. In contrast, Robust principal component analysis (ROBPCA) identified one observation exceeding the 95% control limit which suggests the presence of an assignable variation which the conventional method may overlook. Furthermore, the orthogonal distance (OD) chart revealed two samples outside the 95% control threshold, although all the OD values were almost all zeros, indicating potential collinearity or numerical issues in orthogonal projections. The process capability indices were 0.3864; ; =0.0086 and , signifying a substantial deviation from the desired performance standard. These results highlight the limitations of relying solely on traditional control charts and emphasize the importance of incorporating robust multivariate techniques for more sensitive and reliable process monitoring in high-dimensional data. Statistical process control ; Control chart ; Collinearity ; Principal component analysis ; Multivariate statistics ; Control limits ; Process capability ; Process control Spectroscopy and Chemometric Analyses ; Fault Detection and Control Systems
Authors: Johannes Gorges | Stefan Grimme
Source: ChemRxiv (preprint, 2025-01-22)
Field: Chemistry — Spectroscopy

QCxMS2 - a program for the calculation of electron ion- ization mass spectra via automated reaction network dis- covery We present a new fully-automated computational workflow for the calculation of electron ionization mass spectra by automated reaction network discovery, transition state theory and Monte-Carlo simulations. Compared to its predecessor QCxMS [S. Grimme Angew. Chem. Int. Ed., 52, 6306-6312] based on extensive molecular dynamics (MD) simulations, QCxMS2’s more efficient approach of using stationary points on the potential energy surface (PES) enables the usage of accurate quantum chemical methods. Fragment geometries and reaction paths are optimized with fast semi-empirical quantum mechanical (SQM) methods and reaction barriers are refined at the density functional theory (DFT) level. This composite approach using GFN2-xTB geometries in combination with energies at the ωB97X-3c level proved to be an efficient combination. On a small but diverse test set of 16 organic and inorganic molecules, QCxMS2 spectra are more accurate than ones from QCxMS yielding on average a higher mass spectral matching of 0.700 compared to QCxMS with 0.622, and QCxMS2 is more robust with a minimal matching of 0.498 versus 0.100. Further improvements were observed when both geometries and energies were computed at the ωB97X-3c level, yielding an average matching score of 0.730 and a minimal score of 0.527. Due to its higher accuracy and robustness while maintaining computational efficiency, we propose QCxMS2 as a complementary, more reliable and systematically improvable successor to QCxMS for elucidating fragmentation pathways and predicting electron ionization mass spectra of unknown chemical substances, e.g., in analytical chemistry applications. If coupled to currently developed improved SQM methods, QCxMS2 opens an efficient route to accurate, and routine mass spectra predictions. The QCxMS2 program suite is freely available on GitHub. Ion ; Mass spectrum ; Spectral line ; Electron ; Chemistry ; Atomic physics ; Physics ; Nuclear physics Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Mojtaba Bezaatpour | Miikka Dal Maso | Matti Rissanen
Source:  (preprint, 2025-06-26)
Field: Chemistry — Organic Chemistry

VaPOrS v1.0.1: An automated model for estimating vapor pressure of organic compounds using SMILES notation Abstract. Volatile organic compounds play a significant role in atmospheric chemistry, influencing air quality and climate change. Accurate prediction of their physical properties is essential for understanding their behavior. This paper introduces the VaPOrS (Vapor Pressure in Organics via SMILES) as a comprehensive tool designed to process SMILES notation of organic compounds, identify key functional groups, and calculate their saturation vapor pressure and enthalpy of vaporization at any specified temperature. While this first study focuses on applying the SIMPOL method for parameterization, VaPOrS is inherently adaptable to other structure-based parameterization approaches, such as group additivity and volatility basis set (VBS) methods by extracting substructure information from each string that is meaningful to property predictive techniques. It can also be extended to any thermodynamic property that relies on structural group-based parameterizations. In its current version, the tool automates the detection of 30 critical structural groups and has been validated against manually counted functional groups and experimental saturation vapor pressure data for a diverse set of compounds. The results demonstrate high accuracy, with the tool correctly identifying the same functional groups, followed by providing prompt saturation vapor pressure predictions according to the SIMPOL parameterization. The developed method can be integrated into large-scale simulation models targeting secondary aerosol formation and involving thousands of organic species at once. Thus, the developed tool offers a robust computational approach for research in atmospheric chemistry and environmental science, allowing to streamline the analysis of a large collection of organic compounds, aiding in the assessment of their climatic impacts. Notation ; Vapor pressure ; Computer science ; Process engineering ; Environmental science ; Environmental chemistry ; Chemistry ; Organic chemistry ; Mathematics ; Engineering ; Arithmetic Chemical Thermodynamics and Molecular Structure ; Advanced Chemical Sensor Technologies ; Spectroscopy and Laser Applications
Authors: Mehmet Bulut | Lutuf Ertürk
Source: Cumhuriyet Science Journal (article, 2025-09-30)
Field: Materials Science — Polymers and Plastics

Investigation of Mechanical Properties of Polymer Matrix Composites Reinforced with Waste Iron Powder Recycling industrial waste plays a crucial role in sustainable environmental balance. Therefore, it is essential to effectively coordinate recycling and waste management, recovering materials like paper, plastic, and metal that are unsuitable for disposal. The investigation of mechanical properties of polymer matrix composites reinforced with waste iron powder can reveal significant enhancements in mechanical properties. Therefore, this study experimentally examines the tensile and flexural mechanical properties of polymer matrix composites reinforced with waste iron metal powder. Morphology investigations were carried out on the fractured tensile and flexural test specimens and comments were made on the results. For this purpose, the effect of reusability of iron powder additive as filler material on mechanical properties at four different iron powder/epoxy weight ratios (0, 2%, 4%, and 8%) was investigated. Subsequently, epoxy/iron powder homogeneous polymer matrix composite blends were cast into metal molds and test specimens were obtained. The results showed that the addition of 4 wt. % iron powder increased the tensile strength by 28%; however, it was concluded that the addition of iron powder negatively affected the flexural strength and modulus with concluding that this decrease in flexural test results was the result of the decrease in the interfacial adhesion strength between iron powder/epoxy. Flexural strength ; Ultimate tensile strength ; Iron powder ; Polymer ; Composite number ; Flexural modulus ; Metal ; Cast iron Natural Fiber Reinforced Composites ; Innovations in Concrete and Construction Materials ; Innovative concrete reinforcement materials
Authors: Shivajirao R. Patil
Source: International Journal for Research in Applied Science and Engineering Technology (article, 2025-11-30)
Field: Materials Science — Polymers and Plastics

Theoretical Modeling of Mechanical Property Enhancement in Styrene Butadiene Rubber Reinforced with Hexagonal Boron Nitride Nanoparticles This paper conducts a theoretical analysis of how incorporating hexagonal boron nitride (hBN) nanoparticles affects some mechanical properties of styrene-butadiene rubber (SBR). Several established micromechanical models—namely Einstein, Guth–Gold, Halpin–Tsai, and Nielsen—were applied to predict the elastic modulus of these nanocomposites. The study considers filler contents of 0%, 1%, 3%, and 5% by weight, using standard values for SBR (density 0.94 g/cm³, modulus 5 MPa) and h-BN (density 2.1 g/cm³, modulus 800 MPa). Results suggest an increase in modulus by about 4–6% at 5 wt% h-BN, primarily due to improved interfacial stress transfer and limited movement of polymer chains. These findings provide a robust theoretical basis for developing lightweight, thermally stable rubber nanocomposites for industrial and automotive use.The findings contribute to a theoretical foundation for designing lightweight, thermally stable rubber nanocomposites suitable for automotive and industrial applications. Future research may experimentally validate these predictions and explore viscoelastic behavior. Natural rubber ; Boron nitride ; Viscoelasticity ; Modulus ; Nanocomposite ; Styrene-butadiene ; Elastic modulus ; Polymer Polymer Nanocomposites and Properties ; Thermal properties of materials ; Elasticity and Material Modeling
Authors: Sadoon Abdallah | Bekir Salih | Abdulrahman S. Mohammed | Mizi Fan | Ameer A. Hilal | Philip E.F. Collins | Jamal O. Sameer
Source: Research Square (preprint, 2025-08-19)
Field: Materials Science — Polymers and Plastics

Effect of Alkali Treatment on Mechanical Properties of Concrete Reinforced with Phragmites Australis Fibres Phragmites ; Alkali metal ; Materials science ; Reinforced concrete ; Composite material ; Chemistry ; Wetland ; Ecology ; Biology Natural Fiber Reinforced Composites ; Innovations in Concrete and Construction Materials ; Innovative concrete reinforcement materials
Authors: Somnath Kumar | Suria Devi Vijaya Kumar | Saravanan Karuppanan | Mark Ovinis | Veeradasan Perumal
Source: Discover Applied Sciences (article, 2025-08-01)
Field: Materials Science — Metals and Alloys

Failure pressure prediction of an API 5L X120 pipe elbow with longitudinally aligned interacting corrosion defects subjected to internal pressure The influence of longitudinally aligned interacting corrosion defects on the failure pressure of API 5L X120 pipe elbows under internal pressure was investigated in this work. The impact of defect geometry, specifically depth, length, and spacing, on failure pressure was measured using verified Finite Element Method (FEM) simulations and artificial neural networks (ANN). The most important geometry was defect depth; failure pressure dropped by up to 66.8% at the intrados as depth increased. High accuracy with R2 values of 0.99 and mean squared error of 0.000319 was obtained by developing ANN models for defects found at the intrados, crown, and extrados. With a maximum variation of 9.23%, empirical equations obtained from the trained ANNs showed strong agreement with FEM results, hence, fit for fast and conservative failure pressure calculation in engineering applications. Internal pressure ; Corrosion ; Elbow ; Materials science ; High pressure ; Structural engineering ; Composite material ; Medicine ; Physics ; Engineering ; Mechanics ; Surgery Hydrogen embrittlement and corrosion behaviors in metals ; Structural Integrity and Reliability Analysis ; Fatigue and fracture mechanics
Authors: K. Abu-Shandi
Source: Journal of Biosciences and Medicines (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Comprehensive Evaluation and Stability Indication of HPLC-UV and HPLC-Fl Methods for the Synchronic Analysis of Three Antihypertension Agents Hydrochlorothiazide, Amlodipine, and Valsartan Simultaneous determination of hydrochlorothiazide (HCT), amlodipine (Am), and valsartan (Val) drugs is performed. A high-performance liquid chromatography (HPLC) method with UV detection is used at 315 nm for the determination of hydrochlorothiazide, 357 nm for amlodipine, and 245 nm for valsartan. The method is applied in solution and pharmaceutical formulations. The method was extended to detect the three drugs by HPLC with a fluorescence detector at (λex = 315/λem = 321 nm for hydrochlorothiazide, λex = 357/λem = 365 nm for amlodipine, and λex = 245/λem = 247 nm for valsartan). The HPLC/UV and HPLC/Fl methods were found to be precise, accurate, and sensitive. Gradient separation was employed on a C18 column (250 × 4.6 mm i.d., 5 µm) at room temperature. A water/acetonitrile/glacial acetic acid mixture (300:700:1 by volume) was used as the mobile phase. The drugs under investigation were found to have 93% - 101% recovery from solution and pharmaceutical formulations. The calibration curve was linear over the range of 0.010 - 10.0 µg/mL for hydrochlorothiazide, amlodipine, and valsartan. The limits of quantification (LOQ) were: (0.020 µg/mL) for hydrochlorothiazide, (0.030 µg/mL) for amlodipine, and (0.030 µg/mL) for valsartan. The limits of detection (LOD) were: 0.010, 0.020 µg/mL, and 0.020 µg/mL for hydrochlorothiazide, amlodipine, and valsartan, respectively.Graphical Abstract Valsartan ; Hydrochlorothiazide ; Calibration curve ; Detection limit ; Calibration ; Acetic acid ; High-performance liquid chromatography ; Dosage form Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Analytical Chemistry and Sensors
Authors: V.A. Pchelkina
Source: Bulletin of KSAU (article, 2025-09-26)
Field: Chemistry — Analytical Chemistry

POSSIBILITIES OF SPECTROSCOPIC METHODS IN MEAT QUALITY ANALYSIS The aim of the study is to review the possibilities of using spectroscopic methods to assess the quality and composition of meat, to determine their advantages and disadvantages, as well as the prospects for further use in meat industry enterprises. The problems of meat quality assessment are relevant and attract the attention of both producers and consumers. Traditional methods, such as organoleptic, physicochemical, biochemical and microbiological, are labor-intensive and destructive. Therefore, the search for fast, non-destructive and accurate control methods, which include spectroscopy, is especially important. The most common is near infrared spectroscopy, which has a large penetration depth and moderate sensitivity and allows you to obtain information about the chemical composition and physical properties of samples. Less common is Raman spectroscopy, which has become popular with the development of modern laser spectroscopes. The use of terahertz spectroscopy is limited by the content of a large amount of water in meat, which absorbs radiation. The use of fluorescence spectroscopy is limited by the presence of intrinsic fluorophores in the analyzed samples, and the analysis result depends on the location of measurement. Impedance spectroscopy analyzes electrical properties and is applicable to studies of meat during maturation and freeze-thaw processes. Nuclear magnetic resonance spectroscopy provides data on the “chemical fingerprint” of samples and metabolic changes that have occurred in meat during storage and processing, while electron paramagnetic resonance is effective for determining the oxidative/antioxidant status. Despite their shortcomings, the spectroscopic methods presented in the paper have great potential for use directly in production, including online. Spectroscopy ; Raman spectroscopy ; Near-infrared spectroscopy ; Analytical Chemistry (journal) ; Quality (philosophy) ; Electron paramagnetic resonance spectroscopy ; Fluorescence spectroscopy Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Advanced Chemical Sensor Technologies
Authors: T. V. C. Antão | Yitao Sun | Adolfo O. Fumega | José L. Lado
Source: ArXiv.org (preprint, 2025-06-05)
Field: Materials Science — Materials Chemistry

Tensor network method for real-space topology in quasicrystal Chern mosaics Computing topological invariants in two-dimensional quasicrystals and super-moire matter is a remarkable open challenge, due to the absence of translational symmetry and the colossal number of sites inherent to these systems. Here, we establish a method to compute local topological invariants of exceptionally large systems using tensor networks, enabling the computation of invariants for Hamiltonians with hundreds of millions of sites, several orders of magnitude above the capabilities of conventional methodologies. Our approach leverages a tensor-network representation of the density matrix using a Chebyshev tensor network algorithm, enabling large-scale calculations of topological markers in quasicrystalline and moire systems. We demonstrate our methodology with two-dimensional quasicrystals featuring $C_8$ and $C_{10}$ rotational symmetries and mosaics of Chern phases. Our work establishes a powerful method to compute topological phases in exceptionally large-scale topological systems, providing the required tool to rationalize generic supe-moire and quasicrystalline topological matter. Quasicrystal ; Topology (electrical circuits) ; Tensor (intrinsic definition) ; Representation (politics) ; Homogeneous space ; Computation ; Symmetry (geometry) ; Matrix (chemical analysis) Quasicrystal Structures and Properties ; Topological Materials and Phenomena ; Quantum many-body systems
Authors: Sirin Oba
Source: Turkish Journal of Agriculture - Food Science and Technology (article, 2025-11-23)
Field: Chemistry — Spectroscopy

Preparatif Kromatografi: Temel Prensipleri, Uygulamaları ve Analitik Kromatografiden Ayrıntılı Değerlendirilmesi Bu derleme çalışmasında, analitik ve preparatif kromatografi teknikleri, temel prensipleri, uygulama alanları, avantajları ve sınırlılıkları bakımından karşılaştırmalı olarak ele alınmıştır. İnce tabaka kromatografisi (İTK), sıvı-sıvı kromatografi, karşı akım kromatografisi ve yüksek performanslı sıvı kromatografi (HPLC) gibi yöntemlerin hem analitik hem de preparatif varyantları detaylı biçimde incelenmiştir. Bu yöntemlerin, özellikle gıda, doğal ürün ve farmasötik matrislerdeki biyoaktif bileşiklerin izolasyonu ve saflaştırılmasındaki işlevselliği, literatür örnekleriyle desteklenerek değerlendirilmiştir. Preparatif tekniklerin yüksek saflıkta bileşik elde etme, düşük solvent kullanımı ve kolay ölçeklenebilirlik gibi avantajlar sunduğu; analitik tekniklerin ise kalitatif ve kantitatif analizlerde öncelikli tercih edildiği vurgulanmıştır. Derleme kapsamında, kromatografik ayırma teknolojilerinin disiplinlerarası kullanımı ve teknik farklılıklarına ilişkin bütüncül bir perspektif sunulmaktadır. Analitik ve preparatif yaklaşımların birlikte değerlendirilmesi, özellikle gıda analizleri ve bileşen izolasyon süreçlerinde yöntem seçimi ve optimizasyonu açısından önemli katkılar sağlaması öngörülmektedir. Medium term Analytical Chemistry and Chromatography ; Chromatography in Natural Products ; Plant-Derived Bioactive Compounds
Authors: Bhawini Prasad
Source: International Journal of Mathematical Engineering and Management Sciences (article, 2025-03-06)
Field: Materials Science — Materials Chemistry

Mathematical Study of Dispersion of Nano Biosensors in an Artery with Multiple Stenosis This research article deals with the usefulness of nanobiosensors to treat multiple stenosis in an artery. Nanobiosensors dispersed in blood are recognised as nanofluids, and their properties have been used to define the mathematical model. The problem is solved using the analytical method given by Sankarsubramanian and Gill to find the temperature and velocity of nanofluid and the transport coefficients of nanobiosensors. MATLAB was used plot the graphs and see the variation of different parameters like slip parameter, stenosis depth and nanolayer thickness. It was found that once the nanobiosensors were dispersed, the temperature escalated as the nanobiosensors hit the stenosis. If the stenosis depths are around 0.1x10(-3) m to 0.3x10(-3) m, in a diseased artery, then nano-biosensors with a layer thickness of about 30 nm shall be suitable for the temperature range of 310-320K. This mathematical model bears possible applications in target detection and drug delivery at stenosed sites. Dispersion (optics) ; Nano- ; Biosensor ; Stenosis ; Nanotechnology ; Medicine ; Materials science ; Radiology ; Optics ; Physics ; Composite material Carbon Nanotubes in Composites ; Diamond and Carbon-based Materials Research ; Electrohydrodynamics and Fluid Dynamics