jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ronghua Meng | Yuxiang Tian | Siwei Huang
Source: Research Square (preprint, 2024-09-09)
Field: Materials Science — Polymers and Plastics

Structural Design and Optimization of Egg Carrier for Dynamic Egg Slit Detection Platforms Workbench ; Process (computing) ; TRIZ ; Finite element method ; Key (lock) ; Computer science ; Genetic algorithm ; Adaptability ; Mechanical engineering ; Structural engineering ; Engineering ; Artificial intelligence Textile materials and evaluations ; Agriculture Sustainability and Environmental Impact ; Agricultural Engineering and Mechanization
Authors: M. Kh. Alieva | Z.J. Abzalova
Source:  (article, 2024-12-19)
Field: Chemistry — Organic Chemistry

INVESTIGATION OF THE COORDINATION COMPOUNDS OF CERTAIN D-METALS WITH BIOLOGICALLY ACTIVE LIGANDS BASED ON 2 (2 (-HYDROXYPHENYLAZOMETHINE) -1,3,4-THIADIAZOLE The article notes that international financial reporting standards (IFRS) is a holistic creative worldview system that requires specialists applying it, special mentality, courage to formulate sound professional judgments, have sufficient confidence that the decisions made will lead to the formation of high-quality financial statements.The main objective of IFRS is the adoption by its users of effective management decisions.The authors emphasized that in the face of high investment risks, the recognition of international financial reporting standards in the Republic of Tajikistan would be an important step both for attracting foreign investment, which is so necessary for the development of many areas of activity, and for improving the financial reporting system in the Republic of Tajikistan. Combinatorial chemistry ; Chemistry ; Coordination complex ; Computer science ; Organic chemistry ; Metal Synthesis and Characterization of Heterocyclic Compounds ; Synthesis and biological activity
Authors: Elena Ilyushina | Л. Ф. Зайнуллина | С. Б. Середенин
Source: NEUROSCIENCE FOR MEDICINE AND PSYCHOLOGY (article, 2024-04-24)
Field: Chemistry — Organic Chemistry

ANTI-APOPTOTIC PROPERTIES OF THE DIPEPTIDE MIMETIC NGF 20 !2024 . . , . 2005 2024 . 20 7329 , 8130 1260 , 285 45 . 305 10 , 98 -9 , 148 -8 , 152 -7 , 207 -6 , 288 -5 , 449 -4 , 676 -3 , 1393 -2 . 2024 . 214 .2957 (36,4%) 2 . : 308 20 ; 247 30 ( -93 , 49 26 ); 146 , ; 41 10 ; 76 , , 11 ; 86 ; 24 , , -, - ; 20 -; 18 ; 13 - ; 113 , , , , , . 2005 2024 . : 16 (303 ); 4 - (17 ); 46 (490 , 41 25 ); 21 -; 7 ; 7 3 . , 27 , 20 - , 2302 , 1136 3153 . X-XIII 21 : 9 12 : , , . , ! XX ! , , : , ...; , .. Dipeptide ; Apoptosis ; Computer science ; Chemistry ; Peptide ; Biochemistry Synthesis and biological activity ; Chemical Synthesis and Analysis
Authors: Tatiana B. Tikhonova | Boris S. Zhorov | Artem Sharkov | Alexander A. Vassilevski
Source: NEUROSCIENCE FOR MEDICINE AND PSYCHOLOGY (article, 2024-04-24)
Field: Materials Science — General Materials Science

IMPACT OF MUTATIONS IN THE LINKER BETWEEN REPEATS III AND IV OF SODIUM CHANNEL Nav1.4 ON ITS FUNCTIONAL PROPERTIES 20 !2024 . . , . 2005 2024 . 20 7329 , 8130 1260 , 285 45 . 305 10 , 98 -9 , 148 -8 , 152 -7 , 207 -6 , 288 -5 , 449 -4 , 676 -3 , 1393 -2 . 2024 . 214 .2957 (36,4%) 2 . : 308 20 ; 247 30 ( -93 , 49 26 ); 146 , ; 41 10 ; 76 , , 11 ; 86 ; 24 , , -, - ; 20 -; 18 ; 13 - ; 113 , , , , , . 2005 2024 . : 16 (303 ); 4 - (17 ); 46 (490 , 41 25 ); 21 -; 7 ; 7 3 . , 27 , 20 - , 2302 , 1136 3153 . X-XIII 21 : 9 12 : , , . , ! XX ! , , : , ...; , .. Linker ; NAV1 ; Sodium channel ; Computer science ; Channel (broadcasting) ; Chemistry ; Sodium ; Computer network ; Programming language Material Properties and Applications
Authors: Kushal Ramakrishna | Mani Lokamani | Attila Cangi
Source: arXiv (Cornell University) (preprint, 2024-09-23)
Field: Materials Science — Materials Chemistry

Electrical Conductivity of Warm Dense Hydrogen from Ohm's Law and Time-Dependent Density Functional Theory Understanding the electrical conductivity of warm dense hydrogen is critical for both fundamental physics and applications in planetary science and inertial confinement fusion. We demonstrate how to calculate the electrical conductivity using the continuum form of Ohm's law, with the current density obtained from real-time time-dependent density functional theory. This approach simulates the dynamic response of hydrogen under warm dense matter conditions, with temperatures around 30,000 K and mass densities ranging from 0.02 to 0.98 g/cc. We systematically address finite-size errors in real-time time-dependent density functional theory, demonstrating that our calculations are both numerically feasible and reliable. Our results show good agreement with other approaches, highlighting the effectiveness of this method for modeling electronic transport properties from ambient to extreme conditions. Ohm ; Ohm's law ; Electrical resistivity and conductivity ; Density functional theory ; Conductivity ; Condensed matter physics ; Hydrogen ; Materials science ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Advanced Physical and Chemical Molecular Interactions
Authors: Nikolai B. Melnikov | А. С. Гуленко | Борис Ильич Резер
Source: Физика металлов и металловедение (article, 2024-07-18)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Связь магнетизма сплавов 3d-металлов с электронной структурой в теории Стонера и в ДТСФ : , - d- . : , , , (). - Materials science Heusler alloys: electronic and magnetic properties ; Thermal Expansion and Ionic Conductivity ; Rare-earth and actinide compounds
Authors: W. Thorpe | P. R. Underhill | Thomas W. Krause
Source: Preprints.org (preprint, 2024-10-02)
Field: Materials Science — Materials Chemistry

Eddy Current Measurement of Electrical Resistivity in Heat Treated Zr-2.5%Nb Pressure Tubes Zr-2.5%Nb Pressure tubes (PT) house uranium fuel bundles in the fuel channels of CANDU® nuclear reactors. Preventing a failure mode caused by contact of the PT with an outer calandria tube (CT) is performed by inspection using eddy current (EC) testing and ultrasonic testing (UT) to measure the PT-CT gap. EC gap measurements are particularly sensitive to circumferential variation of the PT’s electrical resistivity, due to microstructural variations. A full-factorial experiment was performed to examine the statistical significance of variations in EC test parameters and manufacturing conditions on average circumferential electrical resistivity of as-manufactured PTs. It was found that 79% of the variance in the data could be attributed to variations caused by any of the test factors or combinations of test factors. The parameters that accounted for the majority of the variance were; 1) heat treatment (HT); 2) HT and EC frequency; 3) probe inner or outer surface placement; and 4) EC frequency. Measurements of circumferential resistivity showed up to ± 2.3% variation from the average of either surface. HT caused average PT resistivity to decrease at a rate of 1.53±0.08 (μΩ⋅cm)/log⁡(hr) and 1.1±0.4 (μΩ⋅cm)/log⁡(hr) for inner and outer PT surfaces, respectively. Results are correlated with literature reported differences in average β_Zr ribbon thickness in the axial-transverse cross-section between inner and outer PT surfaces. Results demonstrate potential for EC based resistivity measurements to characterize variations and changes in microstructure of Zr-2.5%Nb PT material. Eddy current ; Electrical resistivity and conductivity ; Materials science ; Current (fluid) ; Electrical current ; Electrical engineering ; Mechanics ; Mechanical engineering ; Physics ; Engineering Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Thermodynamic and Structural Properties of Metals and Alloys
Authors: Sergio Mosquim | Fredrik Levander
Source: PROTEOMICS (article, 2024-08-27)
Field: Chemistry — Spectroscopy

Automated multiplexed affinity‐based enrichment of peptides for LC‐MS/MS plasma proteomics Plasma proteomics offers high potential for biomarker discovery, as plasma is collected through a minimally invasive procedure and constitutes the most complex human-derived proteome. However, the wide dynamic range poses a significant challenge. Here, we propose a semi-automated method based on the use of multiple single chain variable fragment antibodies, each enriching for peptides found in up to a few hundred proteins. This approach allows for the analysis of a complementary fraction compared to full proteome analysis. Proteins from pooled plasma were extracted and digested before testing the performance of 29 different antibodies with the aim of reproducibly maximizing peptide enrichment. Our results demonstrate the enrichment of 3662 peptides not detected in neat plasma or negative controls. Moreover, most antibodies were able to enrich for at least 155 peptides across different levels of abundance in plasma. To further reduce analysis time, a combination of antibodies was used in a multiplexed setting. Repeated sample analyses showed low coefficients of variation, and the method is flexible in terms of affinity binders. It does not impose drastic increases in instrument time, thus showing excellent potential for usage in large scale discovery projects. Proteome ; Proteomics ; Biomarker discovery ; Computational biology ; Chromatography ; Antibody ; Human plasma ; Peptide ; Chemistry ; Sample preparation ; Biomarker ; Quantitative proteomics ; Biology ; Biochemistry ; Immunology Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Biosensors and Analytical Detection
Authors: Zezhong Zhang | Iván Lobato | Hamish G. Brown | D. Lamoen | Daen Jannis | Johan Verbeeck | Sandra Van Aert | Peter D. Nellist
Source: arXiv (Cornell University) (preprint, 2024-05-16)
Field: Materials Science — Surfaces, Coatings and Films

Relativistic EELS scattering cross-sections for microanalysis based on Dirac solutions The rich information of electron energy-loss spectroscopy (EELS) comes from the complex inelastic scattering process whereby fast electrons transfer energy and momentum to atoms, exciting bound electrons from their ground states to higher unoccupied states. To quantify EELS, the common practice is to compare the cross-sections integrated within an energy window or fit the observed spectrum with theoretical differential cross-sections calculated from a generalized oscillator strength (GOS) database with experimental parameters. The previous Hartree-Fock-based and DFT-based GOS are calculated from Schrödinger's solution of atomic orbitals, which does not include the full relativistic effects. Here, we attempt to go beyond the limitations of the Schrödinger solution in the GOS tabulation by including the full relativistic effects using the Dirac equation within the local density approximation, which is particularly important for core-shell electrons of heavy elements with strong spin-orbit coupling. This has been done for all elements in the periodic table (up to Z = 118) for all possible excitation edges using modern computing capabilities and parallelization algorithms. The relativistic effects of fast incoming electrons were included to calculate cross-sections that are specific to the acceleration voltage. We make these tabulated GOS available under an open-source license to the benefit of both academic users as well as allowing integration into commercial solutions. Microanalysis ; Dirac (video compression format) ; Scattering ; Physics ; Chemistry ; Nuclear physics ; Quantum mechanics Electron and X-Ray Spectroscopy Techniques ; Surface and Thin Film Phenomena ; Advanced Materials Characterization Techniques
Authors: Etienne Jooken | Ruis Amery | Boudewijn Meesschaert
Source: American Journal of Analytical Chemistry (article, 2024-01-01)
Field: Chemistry — Spectroscopy

Method Development and Validation of the Simultaneous Analysis of Methylisothiazolinone, Methylchloroisothiazolinone, Benzisothiazolinone and Bronopol in Washing-Up Liquid A method of analysis for the simultaneous determination of methylisothiazolinone (MI), methylchloroisothiazolinone (CMI), benzisothiazolinone (BIT) and Bronopol (BNP) in washing-up liquid was established. The method consisted of a gradient HPLC analysis at three different wavelengths. The four compounds could be analyzed with good precision and accuracy. Chemistry ; Chromatography ; Organic chemistry Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Essential Oils and Antimicrobial Activity
Authors: Timothy A. Burt
Source: arXiv (Cornell University) (preprint, 2024-11-04)
Field: Materials Science — Materials Chemistry

Computing critical exponents in 3D Ising model via pattern recognition/deep learning approach In this study, we computed three critical exponents ($α, β, γ$) for the 3D Ising model with Metropolis Algorithm using Finite-Size Scaling Analysis on six cube length scales (L=20,30,40,60,80,90), and performed a supervised Deep Learning (DL) approach (3D Convolutional Neural Network or CNN) to train a neural network on specific conformations of spin states. We find one can effectively reduce the information in thermodynamic ensemble-averaged quantities vs. reduced temperature t (magnetization per spin $(t)$, specific heat per spin $(t)$, magnetic susceptibility per spin $&lt;χ&gt;(t)$) to \textit{six} latent classes. We also demonstrate our CNN on a subset of L=20 conformations and achieve a train/test accuracy of 0.92 and 0.6875, respectively. However, more work remains to be done to quantify the feasibility of computing critical exponents from the output class labels (binned $m, c, χ$) from this approach and interpreting the results from DL models trained on systems in Condensed Matter Physics in general. Ising model ; Critical exponent ; Deep learning ; Statistical physics ; Artificial intelligence ; Computer science ; Physics ; Condensed matter physics ; Phase transition Machine Learning in Materials Science ; Neural Networks and Applications ; Theoretical and Computational Physics
Authors: Bouchemal Noureddine | Gherib Abdelaziz | AlShurbaji Mohammad
Source: Brazilian Journal of Technology (article, 2024-06-10)
Field: Materials Science — Biomaterials

Polyurethane Nanofiber Polymer: preparation, production, characterization and properties The present article provides an overview of polyurethane (PU) nanofibers (NFs), focusing on the process of fabrication of electrospun PU-NFs using the electrospinning method. The electrospinning device is used to produce PU by changing three main parameters in order to control the shape and thickness of the fibers, as well as the presence of bubble-like structures in the produced fibers. The first parameter is the PU concentration (8% and 10%), but this requires knowledge of the concentrations of the solvent (DMF: dimethylformamide, and THF: tetrahydrofuran). The second parameter is the flow rate of the dissolved PU from the syringe needle (0.02 and 0.03 mL/min), and the third parameter is the distance between the needle tip and the metal plate of the electrospinning device (7, 10, and 15 cm). These parameters were calibrated to obtain a sample with the desired strength and pressure characteristics. The obtained PU fibers are characterized using scanning electron microscopy (SEM), X-ray diffraction (XRD), and Fourier transform infrared spectroscopy (FTIR). The results show that 10% of PU fibers are in the nanoscale range in diameter and present a typical FTIR PU profile. Two concentrations were studied (8% and 10%), but only 10% systems gave satisfactory results. Because of their excellent mechanical properties, electrospun PU-NFs can be used in a wide range of applications, including high-performance air filters, wound dressing materials, protective textiles, and much more. Electrospinning ; Materials science ; Fourier transform infrared spectroscopy ; Polyurethane ; Nanofiber ; Scanning electron microscope ; Polymer ; Chemical engineering ; Composite material ; Solvent ; Chemistry ; Organic chemistry Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Conducting polymers and applications
Authors: Sara H. Mejías | Aitziber L. Cortajarena | Riccardo Mincigrucci | Cristian Svetina | C. Masciovecchio
Source: arXiv (Cornell University) (preprint, 2024-04-11)
Field: Materials Science — Materials Chemistry

A New Route for the Determination of Protein Structure and Function Understanding complex biological macromolecules, especially proteins, is vital for grasping their diverse chemical functions with direct impact in biology and pharmacology. While techniques like X-ray crystallography and cryo-electron microscopy have been valuable, they face limitations such as radiation damage and difficulties in crystallizing certain proteins. X-ray free-electron lasers (XFELs) offer promising solutions with their ultrafast, high-intensity pulses, potentially enabling structural determination before radiation damage occurs. However, challenges like low signal-to-noise ratio persist, particularly for single protein molecules. To address this, we propose a new method involving engineered protein scaffolds to create ordered arrays of proteins with controlled orientations, aiming at enhancing the signal at the detector. This innovative strategy has the potential to address signal limitations and protein crystallization issues, opening avenues for determining protein structures under physiological conditions. Moreover, it holds promise for studying conformational changes resulting from photo-induced changes, protein-drug and/or protein-protein interactions. Indeed, the prediction of protein-protein interactions, fundamental to numerous biochemical and cellular processes, and the time-dependent conformational changes they undergo, continue to pose a considerable challenge in biology and biochemistry. Protein crystallization ; Biophysics ; Structural biology ; Function (biology) ; Protein function ; Protein structure ; Protein–protein interaction ; Drug discovery ; Computational biology ; Nanotechnology ; Chemistry ; Biological system ; Computer science ; Biology ; Materials science ; Cell biology ; Crystallization ; Biochemistry Enzyme Structure and Function ; Advanced Electron Microscopy Techniques and Applications ; Protein Structure and Dynamics
Authors: SPC " | Sergey Fokin | Psychosomatic Normalization"
Source: NEUROSCIENCE FOR MEDICINE AND PSYCHOLOGY (article, 2024-04-24)
Field: Chemistry — Physical and Theoretical Chemistry

ENERGY METABOLISM OF WARM-BLOODED ORGANISMS. MODIFIED SURFACE RULE 20 !2024 . . , . 2005 2024 . 20 7329 , 8130 1260 , 285 45 . 305 10 , 98 -9 , 148 -8 , 152 -7 , 207 -6 , 288 -5 , 449 -4 , 676 -3 , 1393 -2 . 2024 . 214 .2957 (36,4%) 2 . : 308 20 ; 247 30 ( -93 , 49 26 ); 146 , ; 41 10 ; 76 , , 11 ; 86 ; 24 , , -, - ; 20 -; 18 ; 13 - ; 113 , , , , , . 2005 2024 . : 16 (303 ); 4 - (17 ); 46 (490 , 41 25 ); 21 -; 7 ; 7 3 . , 27 , 20 - , 2302 , 1136 3153 . X-XIII 21 : 9 12 : , , . , ! XX ! , , : , ...; , .. Energy metabolism ; Metabolism ; Computer science ; Energy (signal processing) ; Biological system ; Chemistry ; Biology ; Biochemistry ; Mathematics ; Statistics thermodynamics and calorimetric analyses ; Physiological and biochemical adaptations
Authors: Nipun Shantha Kahatapitiya | Tharindu D. Kalupahana | Hana Mohamed | Bhagya Nathali Silva | Udaya Wijenayake | Sangyeob Han | Daewoon Seong | Mansik Jeon | Jeehyun Kim | ﻿Ruchire Eranga ﻿Wijesinghe
Source:  (article, 2024-11-26)
Field: Chemistry — Analytical Chemistry

Detection of Peak Intensity Using an Integrated Optical Modeling Method for Identifying Defective Apple Leaves The identification of defects in apple leaf specimens is crucial for mitigating crop loss and maintaining harvest quality. This study investigates the applicability of an intensity detection simulation-integrated optical cross-sectional modeling method for detecting defective apple leaf specimens. The technique utilizes a customized 840 nm optical coherence tomography (OCT). The method involved using a peak-intensity detection technique to analyze OCT signal intensity variations in multi-layered leaf structures. Results demonstrate the potential of the method to identify morphological differences between leaf specimens from healthy and infected trees and, specifically, healthy leaf specimens from infected trees. Implementing this method enables cost saving through timely interventions to reduce the impact of leaf defects on crop production. Intensity (physics) ; Computer science ; Light intensity ; Optics ; Physics Spectroscopy and Chemometric Analyses ; Leaf Properties and Growth Measurement ; Smart Agriculture and AI
Authors: Siddaling Kamble - | Deepak Kumar | S. Kumarvel -
Source: International Journal For Multidisciplinary Research (article, 2024-03-26)
Field: Chemistry — Analytical Chemistry

Analytical Method Development and Validation Of Stability Indicating RP-HPLC Method For Assay and Related Substances of Paracetamol and Caffeine Effervescent Tablets: Review he ongoing, interdependent tasks related to the departments of research and development, quality control, and quality assurance are the creation and validation of analytical methods. Analytical methods are essential for risk management and equivalency assessments. It aids in the development of acceptability standards unique to a product and the consistency of outcomes. Validations establish whether the analytical process is appropriate for the goal for which it was designed. A review of the literature indicates that paracetamol and caffeine can be determined individually or in combination with other medications using analytical techniques based on UV spectroscopy, RP-HPLC, and HPTLC. The parameters were checked for correctness, precision, robustness, and other aspects of analytical validation in accordance with ICH guidelines. The discovered techniques can be applied to the bulk and tablet dosage form analysis of paracetamol and caffeine in effervescent form since they are straight forward, sensitive, and repeatable. The review also outlines the applicability and constraints of numerous published analytical techniques for paracetamol and caffeine analysis. Stability studies have to be conducted on time and in compliance with the standards issued by the World Health Organization, International Conference of Harmonization, and other bodies. The capacity of a pharmaceutical product to meet the physical, chemical, microbiological, toxicological, protective, and informational requirements of a specific formulation in a particular container-closure system is known as its stability. It also ensures that a pharmaceutical product's effectiveness, safety, and performance will be maintained for the duration of its shelf life, which is seen as a need for approval and acceptability. The requirement for ongoing quality and purity monitoring of medications and products gave rise to various stability test techniques. This review covers the various drug substance stability categories as well as the applicability of various techniques for drug substances that are stable, the applicability of various methods used to test the pharmaceutical product's stability, guidelines released to test the pharmaceutical product's stability, protocols for stability testing that outline the essential elements of a well-managed and regulated stability test, and other aspects of stability are all covered in this review. The researcher working on paracetamol and caffeine in effervescent form will greatly benefit from this thorough review study. Caffeine ; Chromatography ; High-performance liquid chromatography ; Chemistry ; Biochemical engineering ; Medicine ; Engineering ; Internal medicine Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Computational Drug Discovery Methods