jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: J. Schroeder | Sunny Howard | C. Eberle | J. Esslinger | Niklas Leopold‐Kerschbaumer | Kosmas V. Kepesidis | A. Döpp
Source: ArXiv.org (preprint, 2025-05-20)
Field: Chemistry — Analytical Chemistry

Information-optimal measurement: From fixed sampling protocols to adaptive spectroscopy All measurements of continuous signals rely on taking discrete snapshots, with the Nyquist-Shannon theorem dictating sampling paradigms. We present a broader framework of information-optimal measurement, showing that traditional sampling is optimal only when we are entirely ignorant about the system under investigation. This insight unlocks methods that efficiently leverage prior information to overcome long-held fundamental sampling limitations. We demonstrate this for optical spectroscopy - vital to research and medicine - and show how adaptively selected measurements yield higher information in medical blood analysis, optical metrology, and hyperspectral imaging. Through our rigorous statistical framework, performance never falls below conventional sampling while providing complete uncertainty quantification in real time. This establishes a new paradigm where measurement devices operate as information-optimal agents, fundamentally changing how scientific instruments collect and process data. Sampling (signal processing) ; Leverage (statistics) ; Adaptive sampling ; Process (computing) ; Sampling theory ; Measurement uncertainty Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Water Quality Monitoring and Analysis
Authors: Yanan Xue | Zhongyu Li
Source: Frontiers in Computing and Intelligent Systems (article, 2025-08-29)
Field: Chemistry — Analytical Chemistry

Research on Non-destructive Detection of Kiwi Fruit Internal Quality Based on Deep Learning In recent years, as people's awareness of dietary health has continuously increased, the nutritional value and intrinsic quality of fruits have gradually become the focus of consumers' attention. However, in China, the classification of fresh fruits still relies on empirical methods such as manual observation, lacking unified and scientific standards, resulting in uneven fruit quality in the market. To improve the accuracy and efficiency of fruit quality classification, this paper takes kiwifruit as the research object and proposes a non-destructive detection technology that integrates near-infrared spectroscopy technology and deep learning models to achieve kiwifruit quality classification based on soluble solid content (SSC). This study first collected full-band spectral data of kiwifruit samples using a near-infrared spectrometer and combined the physicochemical values of SSC measured by a refractometer to establish a complete dataset containing spectral and quality labels. In the data preprocessing stage, three common algorithms, MSC, SG, and CT, were tried, and their effects in noise reduction and smoothing were compared. The experiment found that the SG preprocessing method could most effectively improve the overall performance of the model. Subsequently, this paper built a deep neural network model based on the LSTM model, combining BiLSTM (bidirectional long short-term memory network) and MHA (multi-head attention mechanism), to better capture the temporal features and key band information in the spectral sequence. The final results show that the combination of SNV + BiLSTM + MHA performs excellently in the classification detection of apple SSC content, with an accuracy rate of 0.9574, a precision rate of 0.9575, a recall rate of 0.9601, and an F1 score of 0.9586, fully verifying the effectiveness and application potential of this method in the non-destructive detection of kiwifruit quality. Kiwi ; Artificial intelligence ; Quality (philosophy) ; Computer science ; Horticulture ; Biology ; Physics Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies
Authors: Anne Caroline da Silva Rocha | Jéssica de Lima Dias Boaventura Muniz | Alexandre Carneiro Silvino | Emerson Oliveira da Silva | Lívia Rodrigues de Menezes
Source: Polymers for Advanced Technologies (article, 2025-11-01)
Field: Materials Science — Biomaterials

Smart Food Packaging With Biodegradable Polymers: Progress and Prospects of Colorimetric Indicators ABSTRACT In the past 5 years, the development of biodegradable intelligent packaging has emerged as a sustainable alternative to conventional plastics, combining environmental responsibility with real‐time food quality monitoring. This review provides an integrated analysis of colorimetric indicators incorporated into biodegradable polymeric matrices. Natural pigments such as anthocyanins, curcumin, and betalains have been widely employed as pH‐ and gas‐responsive compounds in chitosan‐, starch‐, and alginate‐based films, offering biocompatibility, visual sensitivity, and environmental safety. Bibliometric mapping confirms the predominance of natural polysaccharides as functional matrices due to their abundance, low cost, and compatibility with sensitive indicators. Comparative analyses highlight that although significant laboratory‐scale progress has been achieved, large‐scale implementation remains limited by pigment instability, high processing costs, and the absence of standardized validation protocols. The review further identifies critical research gaps related to scalability, cost‐effectiveness, and regulatory approval of intelligent biodegradable packaging. Future perspectives emphasize the need for techno‐economic studies, pigment stabilization strategies, and scalable manufacturing routes compatible with industrial extrusion and lamination processes. These advances are essential to accelerate the transition from conceptual formulations to market‐ready, circular‐economy‐oriented smart packaging technologies. Food packaging ; Active packaging ; Sustainability ; Compatibility (geochemistry) ; Food industry ; Plastic packaging Nanocomposite Films for Food Packaging ; Botanical Research and Applications ; Postharvest Quality and Shelf Life Management
Authors: Peizhi Luo | Jin-Xuan Yang | Shaomin Fu | Bo Liu
Source: Beilstein Journal of Organic Chemistry (review, 2025-10-30)
Field: Chemistry — Organic Chemistry

Recent advances in Norrish–Yang cyclization and dicarbonyl photoredox reactions for natural product synthesis In recent years, the Norrish-Yang cyclization and related photoredox reactions of dicarbonyls have been extensively utilized in natural product synthesis. This review summarizes the latest advancements in these reactions for constructing terpenoids, alkaloids, and antibiotics. Through Norrish-Yang cyclization, dicarbonyls (e.g., 1,2-diketones and α-keto amides) can efficiently construct sterically hindered ring structures, which can further undergo ring-opening or rearrangement reaction to assemble complex molecular frameworks. Additionally, quinone photoredox reactions involving single-electron transfer (SET) processes provide novel strategies for the stereoselective synthesis of useful structures such as spiroketals. This review, drawing on examples from recently reported natural product syntheses, elaborates on reaction mechanisms, factors governing regioselectivity and stereoselectivity, and the impact of substrate structures on reaction pathways. These reactions not only serve as robust tools for the streamlined synthesis of natural products but also establish a solid foundation for subsequent pharmaceutical investigations. Natural product ; Regioselectivity ; Photoredox catalysis ; Steric effects ; Ring (chemistry) ; Stereoselectivity Radical Photochemical Reactions ; Synthesis of Indole Derivatives ; Photochromic and Fluorescence Chemistry
Authors: Александр В. Харченко | Ivan Cornu | Bernd Goldfuß | Konrad Tiefenbacher
Source: Helvetica Chimica Acta (article, 2025-12-16)
Field: Chemistry — Organic Chemistry

Methylene‐Bridged Calixarene Polyhedra: An Elusive Class of Symmetric Molecular Architectures ABSTRACT This perspective highlights a distinctive class of symmetric molecular architectures, methylene‐bridged calixarene polyhedral, that, despite long‐standing theoretical interest, have not yet been synthesized. It consolidates all previously proposed members of this family, introduces a new representative, and assesses their synthetic feasibility through computational strain analyses. Five polyhedra were examined: methanospherophane, Cram's prototype carcerand, two augmented prismatic dimers, and the newly postulated calix[5]arene‐based icosidodecahedron. Homodesmotic hydrogenolysis reactions were employed to estimate strain energies, complemented by angular deviation analysis from ideal collinearity (180°). Among all candidates, the methanospherophane emerged as the only nearly strain‐free structure, while Cram's carcerand and the icosidodecahedron exhibited significant strain. The prismatic dimers showed intermediate stability. Methanospherophane thus emerges as the leading candidate for the first successful synthesis, potentially opening the door to this fascinating class of methylene‐bridged calixarene polyhedra. Calixarene ; Class (philosophy) ; Collinearity ; Perspective (graphical) ; Ideal (ethics) ; Polyhedron ; Stereocenter ; Supramolecular chemistry Supramolecular Chemistry and Complexes ; Synthesis and Properties of Aromatic Compounds ; Crystallography and molecular interactions
Authors: Jorge I. Mendoza | R.M. Carranza | Monique dos Santos | Luis Carral | María Isabel Lamas Galdo
Source: Applied Sciences (article, 2025-10-22)
Field: Materials Science — Metals and Alloys

Experimental and Numerical Analysis of Hydrogen-Induced Effects in ASTM A131 and A36 Steels for Naval Fuel Systems Hydrogen embrittlement (HE) can degrade the mechanical integrity of steel pipes, increasing failure risks in naval fuel systems. This study assesses HE effects on ASTM A131 and A36 steels through tensile testing and numerical modeling. Tests conducted with varying exposure times to hydrogen revealed that A131 outperformed A36 in terms of mechanical strength. However, both materials experienced property degradation after six hours. After nine hours, a transient increase in strength occurred, due to temporary microstructural hardening, though the overall trend remained a decline. The maximum reductions in ultimate tensile strength and toughness were 19% and 47% for A131 and 39% and 61% for A36, respectively. Additionally, microstructural analysis revealed the presence of inclusions, intergranular decohesion and micro-crack, in specimens exposed for longer periods. Finally, a combined GTN-PLNIH numerical model was implemented, demonstrating its effectiveness in predicting the mechanical behavior of structures exposed to hydrogen. Ultimate tensile strength ; Hydrogen embrittlement ; Embrittlement ; Intergranular corrosion ; Toughness ; Numerical analysis ; Tensile testing Hydrogen embrittlement and corrosion behaviors in metals ; Material Properties and Failure Mechanisms ; Nuclear Materials and Properties
Authors: Cemile Ceren Kahraman | Nima Pourrasoul Sardroudi | Hande Eski | Arife Candaş Adıgüzel Zengin
Source: Renewable Energy and Environmental Sustainability (article, 2025-01-01)
Field: Materials Science — Biomaterials

Sustainable collagen-based films cross-linked with <i>Vitex agnus-castus</i> for enhanced water retention and thermal stability This study presented a sustainable methodology for designing collagen-based biomaterials by using natural reinforcing agents and environmentally friendly cross-linking to improve water absorption, water retention and thermal stability − key features for biomedical and environmental applications. Collagen films were enhanced with keratin and natural polysaccharides (carboxymethyl cellulose, microcrystalline cellulose, acacia gum, soy protein, and carrageenan), then cross-linked by Vitex agnus-castus (VAC) extract as an eco-friendly alternative for synthetic cross-linkers. Glutaraldehyde was used for comparative analysis. A series of comprehensive analyses were conducted, including Fourier-transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), differential scanning calorimetry (DSC), and water absorption testing. Among all compositions, films containing 30% acacia gum and 3% VAC demonstrated the highest water absorption and retention capacity (5.90 g/g after 48 h) and enhanced thermal stability, with the minimal weight loss observed at 600 °C. FTIR analysis confirmed enhanced molecular connections through cross-linking, while DSC results validated increased structural resilience. The results indicated that VAC serves as both a structural and functional cross-linker, facilitating the creation of biodegradable, thermally resilient, and moisture-retentive films. This natural system presents significant potential for wound dressing and other biomedical applications within a sustainable material framework. Thermogravimetric analysis ; Differential scanning calorimetry ; Thermal stability ; Absorption of water ; Water retention ; Fourier transform infrared spectroscopy ; Glutaraldehyde ; Microcrystalline Collagen: Extraction and Characterization ; Wound Healing and Treatments ; Dyeing and Modifying Textile Fibers
Authors: Joris Krull | C. Crawford | Chandni Sidhu | Vipul Solanki | Margot Bligh | Leonard Rößler | R. K. Singh | Guoyin Huang | Craig S. Robb | Hanno Teeling | Peter H. Seeberger | Thomas Schweder | J-H. Hehemann
Source: Research Square (preprint, 2025-10-27)
Field: Materials Science — Biomaterials

Sulfated mannan helps diatoms domesticate their microbiome Metagenomics ; Microbiome ; Mannan ; Bacteria ; Metabolic pathway ; Transcriptome ; Microbial metabolism ; Biorefinery ; Polysaccharide Diatoms and Algae Research ; Microbial Community Ecology and Physiology
Authors: Kelvyn M. L. Rocha | Érica C. M. Nascimento | João B. L. Martins
Source: Molecules (article, 2025-10-21)
Field: Chemistry — Organic Chemistry

Under ONIOM Layers: Analysis of BCR-ABL Enzyme Inhibitors Through Bond-Critical Points and Natural Orbitals Considering the relevance of hydrogen bonds and other intermolecular interactions in regulating the activity of the tyrosine kinase class of enzymes, an in-depth electronic structure study of these forces in the context of the BCR-ABL protein was performed through full optimizations using the ONIOM method. Rebastinib and ponatinib were docked to the target enzyme using AutoDock Vina to provide starting-point geometries, which were then optimized through ONIOM calculations. This study evaluated Frontier Molecular Orbitals (FMOs) and Bond-Critical Points (BCPs) located in the sites of interactions formed with accessible residues, such as Glu286, Met318, and Asp381. Ponatinib's ONIOM-optimized structure was shown to not only form and preserve prominent interactions, which were shown to be significantly stronger than those formed by rebastinib, but also to be associated with a significant increase in the HOMO (Highest Occupied Molecular Orbital)-LUMO (Lowest Unoccupied Molecular Orbital) gap, indicating its potential to hinder catalytic activity by providing higher chemical stability when compared to rebastinib. ONIOM ; Molecular orbital ; Context (archaeology) ; Hydrogen bond ; Active site ; Intermolecular force ; Molecule ; Molecular model ; Atomic orbital Click Chemistry and Applications ; Computational Drug Discovery Methods ; Chemical Synthesis and Analysis
Authors: Nesrine Djeddou | Fabrice Morganti | Stéphane Duchesne | Olivier Deblecker | Bashir Bakhshideh Zad
Source: ORBi UMONS (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Estimating Remaining Lifetime of Electrical Insulations in Motor Windings Based on Measured Indicators International audience Electromagnetic coil ; Electric motor ; Materials testing ; Thermography High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Electrical Fault Detection and Protection
Authors: Przemysław Grenda | Martyna Ogoś | Eugen Hruška
Source: ChemRxiv (preprint, 2025-06-30)
Field: Chemistry — Spectroscopy

AUTOMATED STRUCTURAL REFINEMENT OF DOCKED COMPLEXES IN CYTOCHROME P450 USING MOLECULAR DYNAMICS Docking and molecular dynamics are commonly used methods in drug development for the prediction of interactions between the drug in question and the target protein. When used together, docking studies can provide starting structures for molecular dynamics, which can improve the relatively low accuracy of docking but at greater computational cost. When the structure contains a cofactor with covalently bound metal atom, few automated methods are capable of setting up the system to perform molecular dynamics simulations. Another limitation that can be encountered is the parametrization of the ligand, which is not always easy to set up and automate using popular suites, such as AMBER or GROMACS. Here, we propose an automated workflow for setting up and running the simulation, providing a seamless integration for both flexible and rigid protein docking engines. The automatic setup works for around 90\% of all ligands for rigid docking engines, with this number decreasing for RoseTTAFold All-Atom (flexible docking engine) to around 30\% due to its known problem with hallucination of the ligand conformation. Molecular dynamics ; Chemistry ; Cytochrome P450 ; Cytochrome ; Dynamics (music) ; Computational biology ; Computer science ; Computational chemistry ; Biochemistry ; Biology ; Enzyme ; Physics Analytical Chemistry and Chromatography ; Computational Drug Discovery Methods ; Pharmacogenetics and Drug Metabolism
Authors: Mallak S. AL Ghafri | Marwa A. AL Shuaili | Jumana M. AL Ghafri | Mayson H. Alkhatib | Hanan S. AL-yahyai | Mohammed Al‐Broumi | Mohammed AL Azri | Sausan Alyaqoobi | Wafa S. AlSaidi
Source: Water Practice & Technology (article, 2025-01-22)
Field: Chemistry — Organic Chemistry

Synthesis and evaluation of chitosan/essential oil nanoemulsion beads for water treatment ABSTRACT Water treatment receives wide attention due to its close relationship with the environment and its protection from pollutants. This study investigates the effectiveness of applying chitosan/essential oil/nanoemulsion (NE) hydrogel beads in water treatment, which were produced by combining chitosan and various NEs containing different fractions of mixed surfactants of tween 80 and span 20, oils of either clove or peppermint, and distilled water. The physicochemical properties were determined using the scanning electron microscope (SEM), differential scanning calorimetry (DSC), and Fourier transform infrared (FTIR). SEM images exhibited that the clove beads presented sharp edges with parallel lines of networks and uniform pores (6.947 ± 1.45 μm, coefficient of variation (CV) = 20%), whereas peppermint beads displayed a spongy surface with spherical pores (11.203 ± 3.34 μm, CV = 29%). DSC analysis revealed that both clove and peppermint beads were thermally stable until 100 °C. The FTIR curve of the beads displayed new peaks confirming chemical interactions between the chitosan and the constituents of the NE. The adsorption capacity of the beads for the copper sulfate and bromophenol blue was more than 50% achieved within 1 h at 25 °C. In conclusion, chitosan–NE hydrogel beads have promising potential for use in water treatment. Chitosan ; Differential scanning calorimetry ; Distilled water ; Fourier transform infrared spectroscopy ; Scanning electron microscope ; Adsorption ; Materials science ; Chemistry ; Nuclear chemistry ; Chromatography ; Chemical engineering ; Organic chemistry ; Composite material Surfactants and Colloidal Systems ; Solar-Powered Water Purification Methods ; Pickering emulsions and particle stabilization
Source: Letters in Applied NanoBioScience (article, 2025-01-11)
Field: Chemistry — Organic Chemistry

Trifluoroacetyl-Substituted Quinolones as New Antibacterials Against Antibiotic Resistant Strains This article describes the design of a series of new trifluoroacetyl-substituted quinolones, synthesis, and characterization by 1H and 19F NMR, mass spectroscopy, and their antimicrobial activity against a number of bacteria of medical interest. The online Chemical Modeling Environment (OCHEM) was used to perform a QSAR analysis on the new trifluoro acylated quinolones set that tested against E. coli. The six most promising compounds were identified, synthesized, and tested. Among these derivatives, compounds 2, 3, and 7 exhibited a wide spectrum of antibacterial properties against Gram-positive S. aureus and Gram-negative E. coli and A. baumannii bacteria, including antibiotic-resistant ones, while all compounds showed lower activity. The acute toxicity results of trifluoroacetyl-substituted quinolones to D. magna investigated in a series of 48-h immobilization assays in synthetic test solutions demonstrated the LC50 values in the range of 10.22-76.23 mg/L (slightly toxic compounds). Molecular docking results suggest that the antibacterial mechanisms of the compounds may be related to the inhibition of bacterial DNA gyrase or topoisomerase IV. Antibiotics ; Microbiology ; Medicine ; Biology Synthesis and biological activity ; Synthesis and properties of polymers ; Analytical Chemistry and Sensors
Authors: Vladimir A. Srécković | Bratislav P. Marinković | Ljubinko M. Ignjatović | Veljko Vujčić
Source: Contributions of the Astronomical Observatory Skalnaté Pleso (article, 2025-02-01)
Field: Chemistry — Spectroscopy

MolD, EMol and ACol atomic and molecular databases for astrophysics: current stage and new directions of development Stage (stratigraphy) ; Mold ; Current (fluid) ; Database ; Astrophysics ; Nanotechnology ; Physics ; Materials science ; Computer science ; Biology ; Composite material Molecular Spectroscopy and Structure ; Inorganic Fluorides and Related Compounds ; Atomic and Molecular Physics
Authors: Guotai Tan | Jinyu Zou | Gang Xu
Source: Research Square (preprint, 2025-11-14)
Field: Materials Science — Materials Chemistry

Promising ferroelectric metal EuAuBi with switchable giant shift current Ferroelectricity ; Semimetal ; Metal ; Polarization (electrochemistry) ; Coupling (piping) ; Metallicity ; Current (fluid) ; Conductivity Chemical and Physical Properties of Materials ; Ferroelectric and Piezoelectric Materials ; Advanced Physical and Chemical Molecular Interactions