jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Peihua Shi | Yuan Wang | Congfei Yin | Kaiqing Fan | Yinfei Qian | Chen Gui
Source: Frontiers in Plant Science (article, 2024-12-16)
Field: Chemistry — Analytical Chemistry

Mitigating saturation effects in rice nitrogen estimation using Dualex measurements and machine learning Nitrogen is essential for rice growth and yield formation, but traditional methods for assessing nitrogen status are often labor-intensive and unreliable at high nitrogen levels due to saturation effects. This study evaluates the effectiveness of flavonoid content (Flav) and the Nitrogen Balance Index (NBI), measured using a Dualex sensor and combined with machine learning models, for precise nitrogen status estimation in rice. Field experiments involving 15 rice varieties under varying nitrogen application levels collected Dualex measurements of chlorophyll (Chl), Flav, and NBI from the top five leaves at key growth stages. Incremental analysis was performed to quantify saturation effects, revealing that chlorophyll measurements saturated at high nitrogen levels, limiting their reliability. In contrast, Flav and NBI remained sensitive across all nitrogen levels, accurately reflecting nitrogen status. Machine learning models, particularly random forest and extreme gradient boosting, achieved high prediction accuracy for leaf and plant nitrogen concentrations (R<sup>2</sup> > 0.82), with SHAP analysis identifying NBI and Flav from the top two leaves as the most influential predictors. By combining Flav and NBI measurements with machine learning, this approach effectively overcomes chlorophyll-based saturation limitations, enabling precise nitrogen estimation across diverse conditions and offering practical solutions for improved nitrogen management in rice cultivation. Saturation (graph theory) ; Nitrogen ; Biological system ; Estimation ; Environmental science ; Agronomy ; Artificial intelligence ; Computer science ; Botany ; Agricultural engineering ; Chemistry ; Mathematics ; Biology ; Engineering Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Remote Sensing in Agriculture
Authors: Iciar Serrano | Zainab Afailal | Naiara Sánchez-Paniagua | Pablo García González | Ana Bautista | Noemí Gil-Lalaguna | Alberto Gonzalo | J. Arauzo | C. Crespo | José Luis Sánchez
Source: Cellulose (article, 2024-01-28)
Field: Materials Science — Biomaterials

Production of derivatives from wheat straw as reinforcement material for paper produced from secondary fibers Abstract Nowadays, a high percentage (&gt; 50%) of the paper produced in Europe uses recovered paper (secondary fibers) as raw material. In order to improve the mechanical properties of the paper produced, different kinds of additives are usually incorporated into the paper. Emerging renewable materials based on agricultural or forest residues, such as cellulose nanomaterials, have recently proved good capacities as reinforcing agents for different applications. In this work, pulp from wheat straw with a content of cellulose nanomaterial has been produced and tested as a mechanical reinforcing agent for paper production. A soda semi-chemical process was applied for the delignification of straw, to produce pulp with high cellulose content. Posteriorly, pulps with cellulose nanofibers were obtained in a high-pressure homogenizer, applying three different pretreatments to the cellulose pulp (acid hydrolysis, enzymatic hydrolysis and thermal treatment with glycerol) in order to facilitate the obtention of cellulose nanomaterial. Handsheets of paper were prepared from two sources of secondary fiber (fluting paper and old corrugated containers), adding different percentages of wheat straw derivatives (0, 3.5, 5 and 7%). The fibers' morphology and the papers' mechanical properties were investigated. Noticeable improvement rates (up to 25%) were observed for some mechanical properties of paper containing nanocellulose produced after the enzymatic and acid pretreatments. The quality of the secondary fibers source also affected the improvement rates achieved, with higher percentage changes for the lower-quality recycled paper. Straw ; Reinforcement ; Materials science ; Composite material ; Production (economics) ; Bioorganic chemistry ; Pulp and paper industry ; Polymer science ; Agronomy ; Chemistry ; Engineering ; Organic chemistry ; Biology Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Nanocomposite Films for Food Packaging
Authors: В. А. Шипелин | Е. А. Скиба | В. В. Будаева | А. А. Шумакова | A. I. Kolobanov | Ilya Sokolov | Kirill Maisaya | Г В Гусева | Н В Трусов | A. G. Masyutin | Yanina Delegan | Yulia Kocharovskaya | Alexander Bogun | Ivan V. Gmoshinski | Khotimchenko Sa | Dmitry Nikityuk
Source: Nanomaterials (article, 2024-04-26)
Field: Materials Science — Biomaterials

Toxicological Characteristics of Bacterial Nanocellulose in an In Vivo Experiment—Part 1: The Systemic Effects The adverse effects of BNC are either not dose-dependent or fall within normal physiological ranges. Any effects on rats are likely due to micronutrient deficiencies or impacts on intestinal microbiota. Nanocellulose ; In vivo ; Biochemical engineering ; Nanotechnology ; Environmental science ; Materials science ; Biology ; Engineering ; Chemical engineering ; Biotechnology ; Cellulose Advanced Cellulose Research Studies ; Microplastics and Plastic Pollution ; Nanoparticles: synthesis and applications
Authors: William O. F. Carvalho | E. Moncada-Villa | J. R. Mejía-Salazar | Danilo H. Spadoti
Source: Journal of Physics D Applied Physics (article, 2024-01-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Dynamic terahertz beamforming based on magnetically switchable hyperbolic materials Abstract In this work, we introduce a concept to enable dynamic beamforming of terahertz (THz) wavefronts using applied magnetic fields ( B ). The proposed system exploits the magnetically switchable hyperbolic dispersion of the InSb semiconductor. This phenomenology, combined with diffractive surfaces and magnetic tilting of scattered fields, allows the design of a metasurface that works with either circularly or linearly polarized wavefronts. In particular, we demonstrate numerically that the transmitted beam tilting can be manipulated with the direction and magnitude of B . Numerical results, obtained through the finite element method, are qualitatively supported by semi-analytical results from the generalized dipole theory. Motivated by potential applications in future Tera-WiFi active links, a metasurface is simulated for the working frequency f = 300 GHz. The results indicate that the transmitted field can be actively tuned to point in five different directions with beamforming of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" overflow="scroll"> <mml:mo>±</mml:mo> <mml:msup> <mml:mn>45</mml:mn> <mml:mrow> <mml:mo>∘</mml:mo> </mml:mrow> </mml:msup> </mml:math> , depending on the magnitude and direction of B . In addition to magnetic beamforming, we also demonstrate that our proposal exhibits magnetic circular dichroism, which can also find applications in magnetically tunable THz isolators for one-way transmission/reflection. Beamforming ; Terahertz radiation ; Physics ; Magnetic field ; Optics ; Wavefront ; Dipole ; Computational physics ; Computer science ; Quantum mechanics ; Telecommunications Metamaterials and Metasurfaces Applications ; Antenna Design and Analysis ; Advanced Antenna and Metasurface Technologies
Authors: Feiyu Guo | Xiao‐Wu Chen | Junmin Zhang | Jinshan Yang | Xiangyu Zhang | Yanmei Kan | Yudong Xue | Hao Qin | Shaoming Dong
Source: Journal of the American Ceramic Society (article, 2024-01-16)
Field: Materials Science — Ceramics and Composites

Corrosion behavior of precracked SiC <sub>f</sub> /SiC composites under 1200–1300°C Na <sub>2</sub> SO <sub>4</sub> ‐wet‐oxygen environment Abstract SiC f /SiC composites, as promising materials for the hot‐section components of turbine engines, are susceptible to hot corrosion due to the steam environments. Especially, under rotational and thermal stress, numerous microcracks may be generated in the SiC f /SiC ceramic matrix, which can trigger the rapid invasion of corrosive gases and deteriorate the composite mechanical properties. Therefore, it is of great importance to investigate the degradation mechanisms of SiC f /SiC with precracks existing. Here, the corrosion behavior of precracked SiC f /SiC in the Na 2 SO 4 ‐wet‐oxygen environment was evaluated. By comparing mechanical evolution under different corrosion conditions, microfailure mechanisms of SiC f /SiC were revealed. The results indicate that brittle cracking of the matrix and oxidation erosion of fibers are the key factors in reducing the tensile strain of composites. Specifically, the composite damage resistance increases at 67 MPa‐1300°C. At this point, the prestress level is moderate and close to the matrix cracking limit. The prefabricated microcracks can be healed at 1300°C by liquid oxidation products, which hinders cracks bridging large‐scale. This study is conducive to a better understanding of failure mechanisms of SiC f /SiC in complex service environments. Materials science ; Corrosion ; Composite material ; Ceramic matrix composite ; Brittleness ; Composite number ; Ceramic ; Silicon carbide ; Cracking ; Ultimate tensile strength ; Stress corrosion cracking ; Degradation (telecommunications) Advanced ceramic materials synthesis ; Aluminum Alloys Composites Properties ; Advanced materials and composites
Authors: Kumaran Baskaran | Eliza Płoskoń | Roberto Tejero | Masashi Yokochi | Déborah Harrus | Yu‐He Liang | Ezra Peisach | Irina Persikova | Theresa A. Ramelot | Monica Sekharan | James Tolchard | John Westbrook | Benjamin Bardiaux | Charles D. Schwieters | Ardan Patwardhan | Sameer Velankar | S.K. Burley | Genji Kurisu | Jeffrey C. Hoch | G.T. Montelione | Geerten W. Vuister | Jasmine Young
Source: Structure (article, 2024-03-14)
Field: Materials Science — Materials Chemistry

Restraint validation of biomolecular structures determined by NMR in the Protein Data Bank Biomolecular structure analysis from experimental NMR studies generally relies on restraints derived from a combination of experimental and knowledge-based data. A challenge for the structural biology community has been a lack of standards for representing these restraints, preventing the establishment of uniform methods of model-vs-data structure validation against restraints and limiting interoperability between restraint-based structure modeling programs. The NEF and NMR-STAR formats provide a standardized approach for representing commonly used NMR restraints. Using these restraint formats, a standardized validation system for assessing structural models of biopolymers against restraints has been developed and implemented in the wwPDB OneDep data deposition-validation-biocuration system. The resulting wwPDB restraint violation report provides a model vs. data assessment of biomolecule structures determined using distance and dihedral restraints, with extensions to other restraint types currently being implemented. These tools are useful for assessing NMR models, as well as for assessing biomolecular structure predictions based on distance restraints. Protein Data Bank ; Interoperability ; Limiting ; Computer science ; Dihedral angle ; Model validation ; Experimental data ; Data mining ; Computational biology ; Protein structure ; Biological system ; Chemistry ; Data science ; Engineering ; Mathematics ; Biology ; Biochemistry ; Statistics ; Molecule Enzyme Structure and Function ; Protein Structure and Dynamics ; Scientific Computing and Data Management
Authors: Stephanie Thibert | Deseree Reid | Jesse Wilson | Rohith Varikoti | Natalia Maltseva | Katherine Schultz | Agustin Kruel | G. Babnigg | A. Joachimiak | Neeraj Kumar | Mowei Zhou
Source: Journal of the American Society for Mass Spectrometry (article, 2024-03-27)
Field: Chemistry — Spectroscopy

Native Mass Spectrometry Dissects the Structural Dynamics of an Allosteric Heterodimer of SARS-CoV-2 Nonstructural Proteins Structure-based drug design, which relies on precise understanding of the target protein and its interaction with the drug candidate, is dramatically expedited by advances in computational methods for candidate prediction. Yet, the accuracy needs to be improved with more structural data from high throughput experiments, which are challenging to generate, especially for dynamic and weak associations. Herein, we applied native mass spectrometry (native MS) to rapidly characterize ligand binding of an allosteric heterodimeric complex of SARS-CoV-2 nonstructural proteins (nsp) nsp10 and nsp16 (nsp10/16), a complex essential for virus survival in the host and thus a desirable drug target. Native MS showed that the dimer is in equilibrium with monomeric states in solution. Consistent with the literature, well characterized small cosubstrate, RNA substrate, and product bind with high specificity and affinity to the dimer but not the free monomers. Unsuccessfully designed ligands bind indiscriminately to all forms. Using neutral gas collision, the nsp16 monomer with bound cosubstrate can be released from the holo dimer complex, confirming the binding to nsp16 as revealed by the crystal structure. However, we observed an unusual migration of the endogenous zinc ions bound to nsp10 to nsp16 after collisional dissociation. The metal migration can be suppressed by using surface collision with reduced precursor charge states, which presumably resulted in minimal gas-phase structural rearrangement and highlighted the importance of complementary techniques. With minimal sample input (∼μg), native MS can rapidly detect ligand binding affinities and locations in dynamic multisubunit protein complexes, demonstrating the potential of an "all-in-one" native MS assay for rapid structural profiling of protein-to-AI-based compound systems to expedite drug discovery. Chemistry ; Allosteric regulation ; Dimer ; Ligand (biochemistry) ; Ion-mobility spectrometry ; Monomer ; Stereochemistry ; Drug discovery ; Collision-induced dissociation ; Mass spectrometry ; Protein structure ; Molecular dynamics ; Biophysics ; Crystallography ; Combinatorial chemistry ; Tandem mass spectrometry ; Biochemistry ; Computational chemistry ; Enzyme ; Receptor ; Chromatography Mass Spectrometry Techniques and Applications ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: Yi Deng | Jiazheng Liu | Kuihu Zhu | Xie Quan | Hai Liu
Source: Sensors (article, 2024-05-23)
Field: Materials Science — Materials Chemistry

PMSNet: Multiscale Partial-Discharge Signal Feature Recognition Model via a Spatial Interaction Attention Mechanism Partial discharge (PD) is a localized discharge phenomenon in the insulator of electrical equipment resulting from the electric field strength exceeding the local dielectric breakdown electric field. Partial-discharge signal identification is an important means of assessing the insulation status of electrical equipment and critical to the safe operation of electrical equipment. The identification effect of traditional methods is not ideal because the PD signal collected is subject to strong noise interference. To overcome noise interference, quickly and accurately identify PD signals, and eliminate potential safety hazards, this study proposes a PD signal identification method based on multiscale feature fusion. The method improves identification efficiency through the multiscale feature fusion and feature aggregation of phase-resolved partial-discharge (PRPD) diagrams by using PMSNet. The whole network consists of three parts: a CNN backbone composed of a multiscale feature fusion pyramid, a down-sampling feature enhancement (DSFB) module for each layer of the pyramid to acquire features from different layers, a Transformer encoder module dominated by a spatial interaction-attention mechanism to enhance subspace feature interactions, a final categorized feature recognition method for the PRPD maps and a final classification feature generation module (F-Collect). PMSNet improves recognition accuracy by 10% compared with traditional high-frequency current detection methods and current pulse detection methods. On the PRPD dataset, the validation accuracy of PMSNet is above 80%, the validation loss is about 0.3%, and the training accuracy exceeds 85%. Experimental results show that the use of PMSNet can greatly improve the recognition accuracy and robustness of PD signals and has good practicality and application prospects. Partial discharge ; Pattern recognition (psychology) ; Artificial intelligence ; Feature (linguistics) ; Computer science ; Robustness (evolution) ; Feature extraction ; SIGNAL (programming language) ; Engineering ; Voltage ; Electrical engineering High voltage insulation and dielectric phenomena ; Fire Detection and Safety Systems ; Advanced Sensor and Energy Harvesting Materials
Authors: Yang Yu | Weiwei Ni | Qin Hu | Huihai Li | Yi Zhang | Xu Gao | Lingjia Zhou | Shu-Ming Zhang | Shuoyang Ma | Yanliang Zhang | Hui Huang | Fei Li | Jinsong Han
Source: Angewandte Chemie (article, 2024-02-26)
Field: Materials Science — Materials Chemistry

A Dual Fluorescence Turn‐On Sensor Array Formed by Poly(<i>para</i>‐aryleneethynylene) and Aggregation‐Induced Emission Fluorophores for Sensitive Multiplexed Bacterial Recognition Abstract Bacterial infections have emerged as the leading causes of mortality and morbidity worldwide. Herein, we developed a dual‐channel fluorescence “turn‐on” sensor array, comprising six electrostatic complexes formed from one negatively charged poly( para ‐aryleneethynylene) (PPE) and six positively charged aggregation‐induced emission (AIE) fluorophores. The 6‐element array enabled the simultaneous identification of 20 bacteria (OD 600 =0.005) within 30s (99.0 % accuracy), demonstrating significant advantages over the array constituted by the 7 separate elements that constitute the complexes. Meanwhile, the array realized different mixing ratios and quantitative detection of prevalent bacteria associated with urinary tract infection (UTI). It also excelled in distinguishing six simulated bacteria samples in artificial urine. Remarkably, the limit of detection for E. coli and E. faecalis was notably low, at 0.000295 and 0.000329 (OD 600 ), respectively. Finally, optimized by diverse machine learning algorithms, the designed array achieved 96.7 % accuracy in differentiating UTI clinical samples from healthy individuals using a random forest model, demonstrating the great potential for medical diagnostic applications. Aggregation-induced emission ; Fluorescence ; Chemistry ; Dual (grammatical number) ; Turn (biochemistry) ; Photochemistry ; Multiplexing ; Physics ; Optics ; Telecommunications ; Computer science ; Biochemistry Luminescence and Fluorescent Materials ; Advanced biosensing and bioanalysis techniques ; Polydiacetylene-based materials and applications
Authors: Linglei Li | Long Li | Guoyuan Gou | Lang Jia | Yonghu Zhang | Xiaogang Shen | Ruge Cao | Lili Wang
Source: Foods (article, 2024-11-07)
Field: Chemistry — Analytical Chemistry

A Nondestructive Detection Method for the Muti-Quality Attributes of Oats Using Near-Infrared Spectroscopy This study aimed to achieve a precise and non-destructive quantification of the amounts of total starch, protein, β-glucan, and fat in oats using near-infrared technology in conjunction with chemometrics methods. Eight preprocessing methods (SNV, MSC, Nor, DE, FD, SD, BC, SS) were employed to process the original spectra. Subsequently, the optimal PLS model was obtained by integrating feature wavelength selection algorithms (CARS, SPA, UVE, LAR). After SD-SPA, total starch reached its optimal state (<i>R</i><sub>p</sub><sup>2</sup> = 0.768, <i>RMSEP</i> = 2.057). Protein achieved the best result after MSC-CARS (<i>R</i><sub>p</sub><sup>2</sup> = 0.853, <i>RMSEP</i> = 1.142). β-glucan reached the optimal value after BC-SPA (<i>R</i><sub>p</sub><sup>2</sup> = 0.759, <i>RMSEP</i> = 0.315). Fat achieved the optimal state after SS-SPA (<i>R</i><sub>p</sub><sup>2</sup> = 0.903, <i>RMSEP</i> = 0.692). The research has shown the performance of the portable FT-NIR for a rapid and non-destructive quantification of nutritional components in oats, holding significant importance for quality control and quality assessment within the oat industry. Chemometrics ; Near-infrared spectroscopy ; Starch ; Feature selection ; Preprocessor ; Infrared spectroscopy ; Principal component analysis ; Biological system ; Chemistry ; Analytical Chemistry (journal) ; Pattern recognition (psychology) ; Mathematics ; Materials science ; Computer science ; Artificial intelligence ; Chromatography ; Food science ; Biology ; Physics ; Optics Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Advanced Chemical Sensor Technologies
Authors: Federico Ghimenti | Ludovic Berthier | Grzegorz Szamel | Frédéric van Wijland
Source: Physical review. E (article, 2024-09-17)
Field: Materials Science — Materials Chemistry

Irreversible Boltzmann samplers in dense liquids: Weak-coupling approximation and mode-coupling theory Exerting a nonequilibrium drive on an otherwise equilibrium Langevin process brings the dynamics out of equilibrium but can also speed up the approach to the Boltzmann steady state. Transverse forces are a minimal framework to achieve dynamical acceleration of the Boltzmann sampling. We consider a simple liquid in three space dimensions subjected to additional transverse pairwise forces, and quantify the extent to which transverse forces accelerate the dynamics. We first explore the dynamics of a tracer in a weak coupling regime describing high temperatures. The resulting acceleration is correlated with a monotonous increase of the magnitude of odd transport coefficients (mobility and diffusivity) with the amplitude of the transverse drive. We then develop a nonequilibrium version of the mode-coupling theory able to capture the effect of transverse forces, and more generally of forces created by additional degrees of freedom. Based on an analysis of transport coefficients, both odd and longitudinal, both for the collective modes and for a tracer particle, we find a systematic acceleration of the dynamics. Quantitatively, the gain, which is guaranteed throughout the ergodic phase, turns out to be a decreasing function of temperature beyond a temperature crossover, in particular as the glass transition is approached. Our theoretical results are in good agreement with available numerical results. Coupling (piping) ; Mode (computer interface) ; Boltzmann constant ; Mode coupling ; Physics ; Statistical physics ; Quantum electrodynamics ; Computational physics ; Classical mechanics ; Quantum mechanics ; Materials science ; Computer science Material Dynamics and Properties ; Quantum, superfluid, helium dynamics ; Advanced Thermodynamics and Statistical Mechanics