jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yu Wang | Pengyu Liu | Sicheng Liang | Yan Zhang | Ke Zhu | Qun Yu
Source: Foods (article, 2026-01-04)
Field: Chemistry — Analytical Chemistry

Quantitative Analysis Model for the Powder Content of Zanthoxylum bungeanum Based on IncepSpect-CBAM The adulteration of <i>Zanthoxylum bungeanum</i> powder presents a complex challenge, as current near-infrared spectroscopy (NIRS) models are typically designed for specific adulterants and require extensive preprocessing, limiting their practical utility. To overcome these limitations, this study proposes IncepSpect-CBAM, an end-to-end one-dimensional convolutional neural network that integrates multi-scale Inception modules, a Convolutional Block Attention Module (CBAM), and residual connections. The model directly learns features from raw spectra while maintaining robustness across multiple adulteration scenarios, focusing specifically on quantifying <i>Zanthoxylum bungeanum</i> powder content. When evaluated on a dataset containing four common adulterants (corn flour, wheat bran powder, rice bran powder, and <i>Zanthoxylum bungeanum</i> stem powder), the model achieved a Root Mean Square Error of Prediction (RMSEP) of 0.058 and a coefficient of determination for prediction (RP2) of 0.980, demonstrating superior performance over traditional methods including Partial Least Squares Regression (PLSR) and Support Vector Regression (SVR), as well as deep learning benchmarks such as 1D-CNN and DeepSpectra. The results establish that the proposed model enables high-precision quantitative analysis of <i>Zanthoxylum bungeanum</i> powder content across diverse adulteration types, providing a robust technical framework for rapid, non-destructive quality assessment of powdered food products using near-infrared spectroscopy. Partial least squares regression ; Residual ; Robustness (evolution) ; Bran ; Pattern recognition (psychology) ; Convolutional neural network ; Support vector machine ; Regression analysis ; Artificial neural network Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Edible Oils Quality and Analysis
Authors: Leong Yu Pei | Saiful Irwan Zubairi | Ruth Noami Manuel | Zalifah Mohd Kasim
Source: Sains Malaysiana (article, 2026-01-31)
Field: Chemistry — Analytical Chemistry

Kinetic Analysis of Extraction Processes and Characterization of Nutrient Composition, Heavy Metals and Caffeine Content in Malaysian Guarana Seeds (Paullinia cupana) The demand for bioactive compounds derived from plants has been steadily increasing. Alongside traditional solid-liquid extraction, ultrasonic extraction has emerged as a technique to enhance the recovery of bioactive compounds. Guarana seeds grown in Malaysia may exhibit distinct nutrient profiles compared to those from other regions due to environmental factors such as location, temperature, and climate. This study aims to determine the exhaustive extraction time for conventional and ultrasonic methods by evaluating the total phenolic content of guarana seeds using Peleg's mathematical model and Solver. Additionally, proximate analysis, heavy metal analysis (via ICP-MS), and caffeine content determination (via HPLC) were performed. The results indicate that ultrasonic extraction significantly reduced extraction time (1.30 ± 0.027 h) compared to conventional extraction (35.07 ± 8.036 h) (p&lt;0.05). Although this shorter extraction time enhances processing efficiency, it was associated with slightly lower yields of certain bioactive compounds such as caffeine. However, shorter extraction times resulted in a lower reaction rate and reduced yield. Proximate analysis showed that guarana seed extract is a poor source of protein (0.6%) but contains high moisture content (97.9%). The extract also showed low levels of ash (&lt;0.1%), fat (&lt;0.1%), and carbohydrates (1.5%). ICP-MS analysis confirmed that the concentrations of heavy metals, including arsenic (As), mercury (Hg), lead (Pb), cadmium (Cd), and antimony (Sb), were within the safe limits set by the Ministry of Health Malaysia (MOH) (1 mg/kg for As, 2 mg/kg for Pb, 0.05 mg/kg for Hg, 1 mg/kg for Cd, and 1 mg/kg for Sb). Specifically, conventional extraction yielded 0.456 mg/kg As, 0.046 mg/kg Pb, 0.043 mg/kg Hg, 0.010 mg/kg Cd, and 0.005 mg/kg Sb, while ultrasonic extraction yielded 0.369 mg/kg As, 0.026 mg/kg Pb, 0.022 mg/kg Hg, 0.006 mg/kg Cd, and 0.003 mg/kg Sb. Caffeine content was 23% higher in extracts obtained using the conventional method (4.75 ± 0.001%, w/w) compared to ultrasonic extraction (3.65 ± 0.002%, w/w) (p&lt;0.05) in powdery dried seed. Despite this, ultrasonic extraction was identified as the more efficient method due to its shorter extraction time and sufficient yield of bioactive compounds, supporting its use for future guarana-based applications. Overall, guarana seeds are a safe and nutrient-rich source with potential applications in the food industry for the commercial development of guarana-based products. Extraction (chemistry) ; Cadmium ; Nutrient ; Caffeine ; Arsenic ; Mercury (programming language) Heavy Metals in Plants ; Ginkgo biloba and Cashew Applications ; Coffee research and impacts
Authors: Lilac Macmillan | Eduardo Costa Girão | Vincent Meunier
Source: npj Computational Materials (article, 2026-01-14)
Field: Materials Science — Materials Chemistry

Graph embedding tensor: unifying topological description, symmetry detection, and structure generation for two-dimensional carbon allotropes We introduce the embedding tensor Φ, a rank-3, purely integer tensor that elevates faces and edges to the same footing as vertices to provide a unique, coordinate-free representation of any three-connected two-dimensional carbon lattice. Defined by the incidence of vertices, edges, and polygonal faces, Φ obeys simple summation rules derived from Euler characteristics. Casting Φ into a flag graph enables exact, tolerance-free identification of wallpaper symmetries. Building on this algebraic framework, we develop an iterative add-dimer search that generates all structures with NF faces from all crystals with NF − 1 faces, while automatically discarding duplicates via tensor isomorphism and spotting non-primitive cells through symmetry checks. Exploiting symmetry keeps the combinatorial growth of dimer insertions tractable even for NF > 5, transforming an otherwise exponential search into a practically feasible approach for high-throughput exploration. Once candidate topologies are enumerated, approximate real-space coordinates and lattice vectors can be reconstructed analytically from Φ and sparse crossing matrices, providing initial geometries for electronic or vibrational calculations. The method delivers an end-to-end pipeline from exhaustive, symmetry-aware enumeration to metadata tagging and coordinate generation, while requiring only integer arithmetic. Embedding ; Graph embedding ; Vertex (graph theory) ; Topology (electrical circuits) ; Euler's formula ; Tensor (intrinsic definition) ; Invariant (physics) ; Euler characteristic ; Symmetry (geometry) Machine Learning in Materials Science ; Carbon Nanotubes in Composites ; Graphene research and applications
Authors: Philipp Parzefall
Source: University of Regensburg Publication Server (University of Regensburg) (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Optical spectroscopy of reconstructed and moiré van-der-Waals bilayers The field of conventional silicon-based electronics is approaching its quantum-mechanical limits, making further miniaturization increasingly challenging. To overcome these constraints, alternative low-dimensional semiconductors and novel device architectures are being explored, enabling new ways to manipulate information carriers such as photons, excitons, and spins. In this work, van der Waals bilayers, consisting of transition-metal dichalcogenide monolayers, are investigated using optical spectroscopy. These materials exhibit a direct band gap, strongly bound excitons, and valley-selective spin properties, making them promising platforms for quantum optoelectronics. By controlling the layer composition and stacking angle, the electronic band structure can be engineered, giving rise to rich physical phenomena, such as hybridization. A key parameter is the lattice constant of the resulting superlattice, which determines lattice vibrations and excitonic behavior and may induce atomic reconstruction. Here, we explore how lattice vibrations and excitonic properties can be tailored both in regular moiré lattices and in systems exhibiting atomic reconstruction, revealing new possibilities for controlling quantum states in two-dimensional materials. van der Waals force ; Stacking ; Spectroscopy ; Optical lattice ; Miniaturization ; Exciton ; Semiconductor ; Lattice (music) 2D Materials and Applications ; Graphene research and applications ; Topological Materials and Phenomena
Authors: Dileswar Pradhan | Swarna Jaiswal | Brijesh Kumar Tiwari | Amit K. Jaiswal
Source: Molecules (article, 2026-01-28)
Field: Materials Science — Biomaterials

Valorisation of Barley Straw for Sustainable Nanocellulose Production via Subcritical Alkaline Hydrolysis and HDES-Assisted Processing This study investigates a sustainable and efficient approach to valorising barley straw by producing nanocellulose via an integrated subcritical alkaline hydrolysis and HDES-assisted processing pathway. Subcritical alkaline pretreatment under best processing conditions (150 bar, 200 °C, 125 min) enabled effective biomass fractionation, achieving average hemicellulose and lignin solubilisation of 57.72% and 82.69%, respectively. Subsequent purification of the pretreated solid fraction yielded cellulose fibres with an average cellulose yield of 41.97% and a purity of 87.87%. Nanocellulose was then obtained using a sequential HDES treatment followed by high-intensity ultrasound (HIUS), producing a sample (NC-BTW-3) in which 66% of particles exhibited diameters below 100 nm, 15.2% were between 100 and 200 nm, and 19% were within the 200-1000 nm range. The resulting nanocellulose demonstrated good colloidal stability, with an average zeta potential of -33.0 mV. Overall, the work highlights a green and effective processing strategy for the valorisation of agricultural residues into high-value nanocellulose suitable for bio-based material applications. Nanocellulose ; Valorisation ; Cellulose ; Hemicellulose ; Biomass (ecology) ; Hydrolysis ; Raw material ; Lignin ; Straw Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Natural Fiber Reinforced Composites
Authors: Andres Pirolo
Source: Research Square (preprint, 2026-02-04)
Field: Materials Science — Materials Chemistry

Ambient-Pressure Room-Temperature Superconductivity in TernaryYHf2H24 Nanoribbons Acoustic Phonon Pumping: AComprehensive Theoretical Prediction Superconductivity ; Ternary operation ; Hydride ; Hydrogen ; Coupling (piping) ; Joule heating ; Phonon ; Phase (matter) Hydrogen Storage and Materials ; Quantum, superfluid, helium dynamics ; Rare-earth and actinide compounds
Authors: Masahiko Kubota | Seong-Yun KIM | Tsuyoshi Arai | Sou Watanabe | Tatsuya Itô | Ryuji Nagaishi
Source: Research Square (preprint, 2026-02-27)
Field: Chemistry — Inorganic Chemistry

Separation behavior of MA(III) from simulated high-level liquid waste using TEHDGA and HONTA impregnated XAD7-HP adsorbents Amberlite ; Adsorption ; Fission products ; Actinide ; Process (computing) ; Separation process Radioactive element chemistry and processing ; Extraction and Separation Processes ; Adsorption and biosorption for pollutant removal
Authors: Daniel Staros | Abdulgani Annaberdiyev | Kevin Gasperich | Anouar Benali | Panchapakesan Ganesh | Brenda M. Rubenstein
Source: npj 2D Materials and Applications (article, 2026-01-16)
Field: Materials Science — Materials Chemistry

A many-body characterization of the fundamental gap in monolayer CrI3 Abstract Many-body fermionic Diffusion Monte Carlo (DMC) methods are applied to accurately predict the fundamental gap of the monolayer ferromagnet CrI 3 . The fundamental gap obtained, Δ f = 2.9(1) eV, agrees well with the highest peak in optical spectroscopy measurements and a previous G W result. We numerically show that the same value of Δ f is obtained in the thermodynamic limit using both neutral promotions and the standard definition of Δ f based on the ionization potential and electron affinity. Analysis of the differences between density matrices of natural orbitals obtained from configuration interaction calculations explains why a single-reference trial wave function can produce an accurate excitation. We find that accounting for electron correlation is more crucial than accounting for spin-orbit effects in determining Δ f . These results highlight the power of DMC for benchmarking 2D material physics and emphasize the importance of using beyond-DFT methods for studying 2D materials. Monolayer ; Spectroscopy ; Atomic orbital ; Limit (mathematics) ; Characterization (materials science) ; Ionization ; Monte Carlo method ; Ferromagnetism ; Electron 2D Materials and Applications ; Heusler alloys: electronic and magnetic properties ; Machine Learning in Materials Science
Authors: Sowmya R. Ramachandran | Priyanka Prakash | Subashini Raman | Mohammed Ali Dheyab | Kumar Sudesh | E. Emetere Moses | Thaigarajan Parumasivam
Source: Scientific Reports (article, 2026-03-05)
Field: Materials Science — Biomaterials

Optimisation of verapamil hydrochloride loaded polyhydroxyalkanoate nano and microparticles using response surface methodology Polyhydroxyalkanoates (PHAs) are biodegradable polymers with significant potential for drug delivery. However, a challenge remains in their application for encapsulating highly water-soluble drugs. This study aims to develop and optimise PHA-based nanoparticles (NPs) and microparticles (MPs) for the delivery of verapamil hydrochloride (VRP·HCl) using a systematic statistical approach. A quaternary PHA copolymer, poly(3-hydroxybutyrate-co-4-hydroxybutyrate-co-5-hydroxyvalerate-co-3-hydroxyhexanoate) [P(3HB-co-4HB-co-5HV-co-3HHx)], was biosynthesised using genetically modified Cupriavidus necator. Polymer characterisation by Nuclear Magnetic Resonance (1H NMR), Gas Chromatography (GC), Gel Permeation Chromatography (GPC), and Limulus Amebocyte Lysate (LAL) assay confirmed a high-purity (97 ± 5 wt%) and endotoxin-free P(3HB-co-4HB-co-5HV-co-3HHx) copolymer with a monomer composition of 69 mol% 3HB, 14 mol% 4HB, 12 mol% 5HV, and 5 mol% 3HHx. VRP·HCl-loaded NPs and MPs were prepared via a double-emulsion solvent evaporation method and optimised using response surface methodology (RSM) based on a central composite design (CCD) to predict and evaluate the influence of polymer mass, drug mass, and stabiliser concentration on particle size, drug loading (DL), and encapsulation efficiency (EE). Particle size, polydispersity index (PDI), zeta potential (ZP), DL, and EE were evaluated experimentally. The optimised NP and MP formulations achieved mean particle sizes of 245.06 ± 0.01 nm and 2.23 ± 1.50 µm, with maximum EE of 38.95 ± 20.37% and 45.23 ± 2.85%, respectively. The corresponding DL values for NPs and MPs were 23.37 ± 12.22% and 18.09 ± 1.14%, respectively. Statistical analysis demonstrated good model predictability within the explored design space, enabling the identification of formulation regions governed primarily by polymer mass, drug distribution, and emulsion characteristics. In conclusion, this study demonstrates the feasibility of encapsulating a hydrophilic drug within a fully hydrophobic, biodegradable PHA matrix while establishing a systematic optimisation framework for the development of PHA-based NP and MP drug delivery systems. Response surface methodology ; Polyhydroxyalkanoates ; Particle size ; Polymer ; Zeta potential ; Dispersity ; Diltiazem hydrochloride ; Nanoparticle ; Copolymer biodegradable polymer synthesis and properties ; Hydrogels: synthesis, properties, applications ; Advanced Polymer Synthesis and Characterization
Authors: Ramesh Ganugapenta | V.V. Anantha Chakravarthy | Ch. Hemadri | Mark Sudarsanam | Matavalam Dorababu
Source: EPJ Web of Conferences (article, 2026-01-01)
Field: Materials Science — Metals and Alloys

Micro structural and mechanical characterization of SS32750 welded using GTAW and CO <sub>2</sub> welding Stainless steel 32750 (SS32750) is a duplex stainless steel renowned for its exceptional corrosion resistance and mechanical properties, making it ideal for demanding applications, particularly in harsh environments such as offshore and marine industries. This study examines the microstructure and mechanical properties of SS32750 weldments produced using two distinct welding techniques: Gas Tungsten Arc Welding (GTAW) and Laser Welding. The investigation focuses on the effect of various welding parameters, including heat input, welding speed, and shielding gas composition, on the resulting microstructure. Mechanical properties such as tensile strength, surface roughness, distortion, and weld integrity were evaluated using methods like tensile load testing, X-ray radiography, and wire-cut EDM. The study provides critical insights into the relationship between welding techniques, process parameters, and the resulting performance of SS32750 weldments. Welding ; Gas tungsten arc welding ; Ultimate tensile strength ; Heat-affected zone ; Microstructure ; Gas metal arc welding ; Arc welding ; Laser beam welding ; Corrosion Hydrogen embrittlement and corrosion behaviors in metals ; Welding Techniques and Residual Stresses ; Structural Integrity and Reliability Analysis
Authors: Alaa Ahmed Mostafa | Soad S. Abd El-Hay | Youstina Mekhail Metias | Mohamed Adel Said | Michael Gamal Fawzy
Source: RSC Advances (article, 2026-01-01)
Field: Chemistry — Analytical Chemistry

Assisted evaluation of aniline's <i>in silico</i> toxicity using artificial intelligence and its simultaneous determination as a toxic impurity with widely used cardiovascular drugs using a green micellar chromatographic method The safety of pharmaceutical products is critically influenced by the presence of impurities and degradation products. Aniline (ANN) is a very toxic degradation product of atorvastatin (ATN), which can cause life-threatening diseases such as methemoglobinemia. For the first time, a comprehensive artificial intelligence study using molecular docking was applied to assess the ANN-induced methemoglobinemia by simulating different binding energies in different pockets of cytochrome P450 (CYP 1A2), revealing the most suitable position leading to toxicity. Moreover, environmental concerns have become increasingly important due to the toxic effects of the excessive use of organic solvents in chromatographic separation systems. Accordingly, greener surfactant systems comprising sodium dodecyl sulfate (SDS) and polyoxyethylene-23-lauryl ether (Brij-35) were employed as safer alternatives were used for the quantitation of ANN in the presence of salicylic acid as an aspirin impurity alongside four widely used cardiovascular drugs of aspirin (APN), atenolol (AEN), atorvastatin calcium (ATN), and losartan potassium (LSN) in pure form and pharmaceuticals. The method validation was done according to the International Conference for Harmonisation (ICH) guidelines with linearity ranges of (10-200), (5-140), (5-100), (5-130), (0.5-40), and (0.5-30) µg mL<sup>-1</sup> for APN, AEN, ATN, LSN, SAA, and ANN, respectively, and the results obtained were highly accurate. The greenness of the proposed method was ascertained using the green analytical procedure index: score (0.80), blue applicability grade index: score (0.85), and the Analytical GREEnness calculator. A statistical comparison between the results of our study and the reported method showed no significant difference in precision or accuracy. Impurity ; Atenolol ; Atorvastatin ; Solvent ; Toxicity Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Analytical chemistry methods development
Authors: Antigoni Akrivou | Nikolaos G. Tsiropoulos | Evangelos Karanasios | Emilia Markellou | Panagiotis Madesis
Source: Plants (article, 2026-02-25)
Field: Materials Science — Materials Chemistry

Basic Substances and Nanotechnology: Bridging Sustainability and Innovation for Fungal Disease Management in Plants Plant diseases caused by fungi remain a major challenge for global agriculture, undermining both food security and ecosystem resilience. The increasing concern about the use of chemical pesticides, the onset of resistance, and environmental pollution are accelerating the search for effective and more sustainable plant protection alternatives. In this context, basic substances have emerged as prominent solutions for integrated pest management because they are naturally derived and have consistently been shown to present a low risk to human health and the environment. In the meantime, advances in green nanotechnology are enhancing their functional potential through improved stability, bioavailability, and targeted delivery. By reducing application rates and decreasing residues, environmentally friendly nanoformulations, which may be produced using biopolymers, plant extracts, or mineral precursors, would have greater durability. These innovations are in line with the Farm to Fork Strategy under the European Green Deal and the United Nations' 2030 Agenda for Sustainable Development, enabling the transition to more sustainable food systems. Addressing challenges related to safety evaluations of nanoformulations and production scalability will contribute to public acceptance. This review synthesizes current scientific advances in the formulation and application of natural compound-based nanoformulations alongside evolving policy frameworks and identifies pathways to integrate harmonized risk-assessment approaches into future governance. It aims to promote the adoption of nano-based natural substances as key elements of next-generation sustainable crop protection strategies. Sustainability ; Food security ; Sustainable development ; Sustainable management ; Applications of nanotechnology ; Sustainable agriculture ; Environmentally friendly ; Bridging (networking) Nanoparticles: synthesis and applications ; Polymer-Based Agricultural Enhancements ; Insect Pest Control Strategies
Authors: Miguel Sergio Huerta-Zavala | Citlalli Gaona-Tiburcio | Demetrio Nieves-Mendoza | Jesús Manuel Jáquez-Muñoz | Jose Cabral-Miramontes | Erick Maldonado-Bandala | Rene Croche-Belin | Miguel Ángel Baltazar-Zamora | Laura Landa-Ruiz | Luis Daimir López-Léon | Javier Olguin-Coca | Facundo Almeraya-Calderón
Source: Materials (article, 2026-03-31)
Field: Materials Science — Metals and Alloys

Susceptibility to Pitting Corrosion of AerMet 100 and 4340 Alloys for Aeronautical Applications In the aeronautics industry, high-strength steels such as AerMet 100 and 4340 are widely used in critical structural components that must withstand extreme operating environments. These materials possess high tensile strength, fracture toughness, and fatigue resistance. The aim of this investigation is to study the susceptibility to localized pitting corrosion of two aeronautics alloys, AerMet 100 and 4340, and their immersion in H2SO4, NaCl, and HCl solutions at room temperature, using electrochemical noise (EN) according to the ASTM ASTM-G199 standard. The EN signal was filtered by two different methods, and the polynomial method was employed to obtain Rn, LI, Kurtosis, Skewness, and the potential spectral density analysis (PSD). Results indicate that AerMet 100 exhibits lower corrosion rate—up to an order of magnitude lower than 4340. The resistance noise of 1599 Ω·cm2 in NaCl is higher. This same behavior is replicated when analyzing the noise impedance response (Zn). In conjunction with the analyses of PSD slope, it is reported that localized corrosion is the predominant mechanism in the evaluated environments. Electrochemical noise ; Pitting corrosion ; Corrosion ; Electrical impedance ; Ultimate tensile strength ; Noise (video) Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Fatigue and fracture mechanics