jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Bokyeong Park | Su-Jin Lee | Yeontae Jang | Seu-Na Lee | Seungmi Kim | Jae‐Sung Woo | Kyung Lib Jang | Jaekyung Hyun
Source: Korean Society for Structural Biology (article, 2022-12-30)
Field: Materials Science — Surfaces, Coatings and Films

Cryo-Electron Microscopy Research Center at Pusan National University Growing demands for the structure determination of biological macromolecules using cryogenic electron microscopy (cryo-EM) necessitate expansion of national research infrastructure. In particular, better accessibility to transmission electron microscopes (TEMs) is needed for sample screening and high-resolution data collection as well as for newly emerging cryo-electron tomography (cryo-ET) analysis. Here we introduce recently established Cryo-EM Research Center at Pusan National University. The center is equipped with high-end TEM for data collection, lower-end TEM for sample screening and focused ion beam-scanning electron microscope (FIB-SEM) for sample milling at cryogenic temperature. Ancillary devices for sample vitrification and computational resources are also available for routine cryo-EM workflow. The center is anticipated to contribute to the development of structural biology field in Korea. Center (category theory) ; Electron microscope ; Materials science ; Nanotechnology ; Chemistry ; Physics ; Crystallography ; Optics Electron and X-Ray Spectroscopy Techniques ; nanoparticles nucleation surface interactions
Authors: Mai Aish | Hassan A. M. Hendawy | Alaa S. Amin | sayed moalla
Source: Egyptian Journal of Chemistry (article, 2022-09-08)
Field: Chemistry — Analytical Chemistry

Artificial Neural Networks for the Simultaneous Spectrophotometric Determination of Amoxicillin Trihydrate, Metronidazole and Pantoprazole in pharmaceutical Formulations. Amoxicillin Trihydrate, Metronidazole, and Pantoprazole have been spectrophotometric anticipated in drugs by utilization artificial Neural Networks and UV-Visible spectroscopy. Three components' spectra of absorption had been recorded within the 200-400 nm wavelength variety with a 1 nm interval. The standardization models were carefully tested at numerous levels of concentration the usage of artificial tertiary aggregate spectra (organized utilizing orthogonal strategy). For building and testing models, 3 layers feed-forward neural networks with the lower backward-spread set of rules (B.P) were used. numerous parameters had been optimized, consisting of the neuron quantity in the hidden layer, learning rate, and range of epochs. The RMSE for each analyte inside the actual pattern turned into 0.25, 0.34, and 0.43 for Amoxicillin Trihydrate, Metronidazole, and Pantoprazole, respectively. The results found out a high degree of agreement between predicted and actual values of concentration. The projected approach is a modest, properly described, and appropriate technique for figuring out the concentrations of Amoxicillin Trihydrate, Metronidazole, and Pantoprazole in tablets. Pantoprazole ; Amoxicillin ; Metronidazole ; Chromatography ; Chemistry ; Medicine ; Pharmacology ; Antibiotics ; Biochemistry ; Omeprazole Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Electrochemical sensors and biosensors
Authors: Yingqi Tian | Zhaoxuan Xie | Zhen Luo | Haibo Ma
Source: ChemRxiv (preprint, 2022-06-15)
Field: Materials Science — Materials Chemistry

A Mixed-Precision Implementation of the Density Matrix Renormalization Group Using the mixed precision strategy to optimize quantum chemistry codes has been proved promising in saving computational cost and maintaining chemical accuracy. Here, an efficient mixed-precision density matrix renormalization group (DMRG) scheme, containing a two-level mixed-precision hierarchy, is developed and demonstrated. At the coarse-grained level, based on the discovery that the single-precision orthogonalization may cause the DMRG generate a totally wrong answer, a feasible single-precision-sweep DMRG method with double-precision orthogonalization process is implemented. At the fine-grained level, a mixed-precision diagonalization algorithm is developed. This algorithm runs specific operations in the single-precision while preserving double-precision accuracy. Combining these two method, a hybrid mixed-precision scheme is presented. By applying this scheme, the DMRG single-point energy calculations are accelerated up to 131%. Mixed-precision DMRG yielded energies are accurate and deviate less than 0.01 kcal/mol compared with standard DMRG calculations. Density matrix renormalization group ; Orthogonalization ; Scheme (mathematics) ; Algorithm ; Matrix (chemical analysis) ; Computer science ; Quantum ; Mathematics ; Physics ; Chemistry ; Quantum mechanics Machine Learning in Materials Science ; Advanced Chemical Physics Studies ; Mass Spectrometry Techniques and Applications
Authors: Anjana Devi | Sanjay Kumar | Kamal Jeet | Vikas Sharma | Aman Chaudhary
Source: Asian Journal of Pharmaceutical Research and Development (article, 2022-08-14)
Field: Chemistry — Analytical Chemistry

Review on process validation of Amoxicillin Potassium Clavulanate Dry Syrup Modern medicines for human use are required to comply with specific standards and regulation set forth by the concerned authorities. A simple and sensitive UV spectrophotometric method was developed and validated for the simultaneous determination of Potassium Clavulanate (PC) and Amoxicillin. As complementary of this work, an assay method for amoxicillin and potassium clavulanate mixtures was developed and validated; stress-testing and stability studies of amox/clav mixtures was carried out under specified conditions according to ICH and analyzed by using validated stability-indicating assay and related substances methods. Aim of this study was to test the validation of derivative spectrophotometric method in simultaneous determination the content amoxicillin and clavulanate potassium in dry syrup by derivative spectrophotometric method with zero crossing technique, in buffer phosphate pH 4,4-methanol (91:9) mixture.&#x0D; &#x0D; Potassium ; Amoxicillin ; Chemistry ; Chromatography ; Derivative (finance) ; Methanol ; Biochemistry ; Organic chemistry Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography
Authors: Tijmen S. Bos | Jim Boelrijk | Stef Molenaar | Brian van ’t Veer | Leon E. Niezen | Denice van Herwerden | Saer Samanipour | Dwight R. Stoll | Patrick Forré | Bernd Ensing | Govert Somsen | Bob W.J. Pirok
Source: ChemRxiv (preprint, 2022-07-20)
Field: Chemistry — Spectroscopy

Chemometric Strategies for Fully Automated Interpretive Method Development in Liquid Chromatography The great potential gains in separation power and analysis time that can result from rigorously optimizing LC-MS and 2D-LC-MS methods for routine measurements has prompted many scientists to develop computer-aided method-development tools. The applicability of these has been proven in numerous applications, but their proliferation is still limited. Arguably, the majority of LC methods are still developed in a conventional manner, i.e. by analysts who rely on their knowledge and experience. In this work, a novel, open-source algorithm was developed for automated and interpretive method development of LC separations. A closed-loop workflow was constructed that interacted directly with the LC and ran unsupervised in an automated fashion. The algorithm was tested using two newly designed strategies. The first utilized retention modeling, whereas the second used the Bayesian-optimization machine-learning approach. In both cases, the algorithm could arrive within ten iterations at an optimum of the objective function, which included resolution and measurement time. The design of the algorithm was modular, so as to facilitate compatibility with previous works in literature and its performance thus hinged on each module (e.g., signal processing, choice of retention model, objective function). Key focus areas for further improvement were identified. Bayesian optimization did not require any peak tracking or retention modeling. Accurate prediction of elution profiles was found to be indispensable for the strategy using retention modeling. This is the first interpretive algorithm demonstrated with complex samples. Peak tracking was conducted using UV-Vis absorbance detection, but use of MS detection is expected to significantly broaden the applicability of the workflow. Workflow ; Computer science ; Modular design ; Artificial intelligence ; Machine learning ; Data mining ; Database Analytical Chemistry and Chromatography ; Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis
Authors: Максим Горшков
Source:  (preprint, 2022-06-02)
Field: Materials Science — Materials Chemistry

ФУНКЦИОНАЛИЗАЦИЯ УГЛЕРОДНЫХ НАНОМАТЕРИАЛОВ Н-БЕНЗИЛОКСИКАРБОНИЛГЛИЦИНОМ ДЛЯ ЦЕЛЕЙ СОЗДАНИЯ БИОСЕНСОРОВ ДЛЯ СЕРОЛОГИЧЕСКОЙ ДИАГНОСТИКИ, ИММУНОАНАЛИЗА И АНАЛИЗА ДРУГИХ БИОЛОГИЧЕСКИХ МАТЕРИАЛОВ В данной работе исследован метод изготовления биосенсоров на основе углеродных нанотрубок (УНТ). В основе работы лежит метод получения аминогрупп на поверхности УНТ при помощи фермента Н-бензилоксикарбонилглицина (Z-Gly-OH) с последующем присоединением иммуноглобулинов различными методами. Функционализация УНТ при помощи Z-Gly-OH относится к реакциям 1,3-диполярного циклоприсоединения. Преимущество данного метода заключается в том, что в процессе функционализации не разрушается кристаллическая решётка УНТ, и как следствие сохраняется проводимость нанотрубок. Данное свойство играет решающую роль в процессе детектирования измеряемого вещества, поскольку УНТ в данном процессе выступает в качестве трансдьюсера преобразующего химическую реакцию в электрический сигнал, который можно измерить. Получение аминогрупп на поверхности УНТ открывает возможность ковалентной иммобилизации ферментов, иммуноглобулинов, аптамеров и других органических молекул, что в свою очередь открывает широкий спектр детектирования анализируемых веществ, имеющих ценность для определения патологического состояния организма человека или состояния окружающей среды. Chemistry Carbon Nanotubes in Composites ; Transition Metal Oxide Nanomaterials ; Conducting polymers and applications
Authors: Meng‐Ru Ho | Yiming Wu | Yen-Chen Lu | Tzu‐Ping Ko | Kuen‐Phon Wu
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-08-19)
Field: Materials Science — Materials Chemistry

Cryo-EM reveals the structure and dynamics of a 723-residue malate synthase G Abstract Determination of sub-100 kilodalton (kDa) structures by cryo-electron microscopy (EM) is a longstanding but not straightforward goal. Here, we present a 2.9-Å cryo-EM structure of a 723-amino acid apo-form malate synthase G (MSG) from Escherichia coli . The cryo-EM structure of the 82-kDa MSG exhibits the same global folding as structures resolved by crystallography and nuclear magnetic resonance (NMR) spectroscopy, and the crystal and cryo-EM structures are indistinguishable. Analyses of MSG dynamics reveal consistent conformational flexibilities among the three structural approaches, most notably that the α/β domain exhibits heterogeneity. We observed that sidechains of F453, L454, M629, and E630 residues involved in hosting the cofactor acetyl-CoA and substrate rotate differently between the cryo-EM apo-form and complex crystal structures. Our work demonstrates that the cryo-EM technique can be used to determine structures and conformational heterogeneity of sub-100 kDa biomolecules to a quality as high as that obtained from crystallography and NMR spectroscopy. Crystallography ; Malate synthase ; Chemistry ; Nuclear magnetic resonance spectroscopy ; Protein structure ; Cryo-electron microscopy ; Residue (chemistry) ; Stereochemistry ; Enzyme ; Biochemistry Enzyme Structure and Function ; Biochemical and Molecular Research ; Advanced Electron Microscopy Techniques and Applications
Authors: Peter D. Lund | C. Lindsay Anderson | Marta C. Figueiredo | Pierluigi Mancarella | Lena Neij | Jun Wang | James Neenan
Source: Oxford Open Energy (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Introducing Oxford Open Energy and the energy quest Energy stands in the focal point of reducing the emissions. To reach the Paris Climate Agreement goals requiring carbon neutrality by the middle of this century, the emissions would need to be halved every ten years. The energy transition ahead thus encompasses a huge societal change, urging to view the change in a framework integrating technology, economics, policies and social aspects. Oxford Open Energy emerges from such a multi-dimensional and complex energy quest and from the demand to create a suitable platform to deal with the multi-disciplinary issues in energy, but with an innovative touch. Energy (signal processing) ; Neutrality ; Climate change ; Energy policy ; Energy transition ; Point (geometry) ; Carbon neutrality ; Energy demand ; Political science ; Environmental economics ; Economics ; Engineering ; Renewable energy ; Physics ; Law ; Electrical engineering ; Ecology Machine Learning in Materials Science
Authors: Shuaitao Wu | Chuwei Zhou
Source: Wireless Communications and Mobile Computing (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Numerical Simulation of Ballistic Limit of Protective Structure Based on Fractal Theory and Edge Computing Fractal theory, as a new research method, has been widely studied in various fields. Based on fractal theory and edge computing, the numerical simulation of ballistic limit of protective structure is deeply studied in this paper. In this paper, the ballistic limit of spherical aluminum projectiles colliding with Whipple protective structure under the condition of encounter velocity of 1~12 km/S is numerically simulated. By combining the existing experimental data with the data obtained by numerical simulation, the fitted impact limit equation is obtained by multiple linear regression, and the linear relationship of the fitted equation is tested for significance. According to the critical failure kinetic energy discrimination method proposed in this paper, the high‐speed impact protection performance evaluation of the above two structures is given, and the experimental verification is carried out in the ballistic range. The experimental results are consistent with the theoretical predictions. It is proved that the ballistic limit of Whipple protective structure in high‐speed region is significantly higher than that predicted by traditional ballistic limit equation, which has reference value for spacecraft protective structure design and spacecraft in‐orbit safety analysis. Ballistic limit ; Fractal ; Projectile ; Limit (mathematics) ; Spacecraft ; Computer simulation ; Physics ; Computer science ; Statistical physics ; Mathematical analysis ; Mechanics ; Mathematics ; Quantum mechanics High-Velocity Impact and Material Behavior ; Structural Response to Dynamic Loads ; Planetary Science and Exploration
Authors: Riki Effendi | Franka Hendra
Source: DINAMIS (article, 2022-12-31)
Field: Materials Science — Materials Chemistry

ANALISIS KARAKTERISTIK MATERIAL ELEKTRODA TIP UNTUK PROSES LAS TITIK PADA BODI MOBIL UNTUK RANGKA MEMPERPANJANG UMUR PAKAI One of the important components in the process of spot welding or spot welding is electrode tip or better known as”eltip". The quality of eltip material will greatly determine the welding results, the level of reliability and service life of eltip. The purpose of this study was to analyze the characteristics of eltip and find a suitable formulation of locally produced eltip to replace imported eltip. The chemical composition of the eltip material that is currently used is unknown and is a secret for import manufacturers. Local production Eltip used spot welding process has a disadvantage in service life. For this reason, chemical composition tests, hardness tests, and metallographic tests were carried out on the tip electrode. In the results of spot welding metallographic test and tark test, the results showed a minimum nugget diameter of 3 mm for 1 mm thick welding plate, can be met between 3.22 mm to 3.52 mm by local eltip. The service life of local eltip as many as 2000 spots is approaching the service life of imported eltip as many as 2400 spots. A slight improvement in Pb levels as an anti-wear will increase the service life of this local eltip in subsequent use. With reference to the quality standards of the Weld, such as the dimensions of the nugget, and visual check welding surface defects allowed by the car manufacturer, the results of this study are expected to be a reference for the use of eltip in the welding process elsewhere. Welding ; Spot welding ; Materials science ; Service life ; Metallurgy ; Heat-affected zone ; Composite material Material Selection and Properties ; Aluminum Alloys Composites Properties ; Advanced Welding Techniques Analysis
Authors: Chunyuan Zeng | Bo Yang | Yiming Han
Source: Frontiers in Energy Research (article, 2022-02-11)
Field: Materials Science — Materials Chemistry

Parameter Identification for Solid Oxide Fuel Cell Models: Crucial Comments OPINION article Front. Energy Res., 11 February 2022 | https://doi.org/10.3389/fenrg.2022.844690 Identification (biology) ; Solid oxide fuel cell ; Oxide ; Fuel cells ; Nuclear engineering ; Energy (signal processing) ; Materials science ; Chemistry ; Environmental science ; Engineering ; Chemical engineering ; Physics ; Physical chemistry ; Biology ; Metallurgy ; Anode Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Nuclear Materials and Properties
Authors: Zhizhong Zhang
Source: theses.fr (ABES) (preprint, 2022-11-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Étude de la dynamique d'aimantation pour les dispositifs spintroniques à haute performance Le développement rapide des technologies de l'information impose des exigences plus élevées aux dispositifs électroniques. Les performances des dispositifs électroniques basés sur le CMOS approchant de la limite théorique, le monde universitaire et l'industrie recherchent de toute urgence une technologie alternative pour des dispositifs électroniques plus performants. Parmi les nombreuses voies technologiques, la spintronique est considérée comme une voie prometteuse, car elle permet non seulement d'atteindre d'excellentes performances, mais aussi d'être fabriquée de manière compatible avec la fabrication CMOS. La recherche sur les dispositifs spintroniques s'est intensifiée et de nouveaux mécanismes physiques sont apparus. L'étude approfondie de ces mécanismes et leurs applications sont la base du développement de dispositifs spintroniques de haute performance. Le contenu de cette thèse se concentre sur le travail de recherche de la dynamique magnétique pour les dispositifs logiques et de stockage spintroniques sous trois aspects : le principe de la dynamique de magnétisation, l'établissement d'un cadre numérique de simulation micromagnétique pour différents matériaux (c'est-à-dire un matériau ferrimagnétique et un matériau antiferromagnétique non colinéaire), et la conception de dispositifs spintroniques basés sur la dynamique de magnétisation d'un matériau ferrimagnétique et antiferromagnétique non colinéaire. Grâce à des dérivations théoriques et des calculs numériques, nous étudions les principes de base de la dynamique de magnétisation à l'échelle nanométrique et établissons le cadre de simulation de la dynamique de magnétisation qui peut simuler les matériaux ferrimagnétiques et antiferromagnétiques non colinéaires. En outre, nous explorons également certains phénomènes uniques de dynamique de magnétisation dans différents systèmes de matériaux. En même temps, une série de dispositifs logiques et de stockage à haute performance sont conçus sur la base des mécanismes de magnétisation dynamique de différents matériaux, et les performances des dispositifs conçus sont vérifiées sur la base du nouveau cadre de simulation de la magnétisation dynamique. Spintronics ; Magnetization dynamics ; Magnetization ; Condensed matter physics ; Dynamics (music) ; Materials science ; Physics ; Ferromagnetism ; Quantum mechanics ; Magnetic field ; Acoustics Magnetic Properties and Applications ; Magnetic properties of thin films ; Electric Motor Design and Analysis
Authors: Shilei Ni | Zhiwei Li | Ye Qi | Lei Sun | Zheng Li | Shaojun Chen | Yuqi Zhang | Yuan Ma | Jinming Han | Zide Wang | Yulin Zhang | Huimin Geng | Bin Huang | Jian Wang | Gang Li | Xingang Li | Shaohua Wu
Source: Research Square (preprint, 2022-09-22)
Field: Materials Science — Biomaterials

Three-dimensional nanofibrous sponges with aligned architecture and controlled hierarchy regulating neural stem cell fate for spinal cord regeneration Abstract A strategy combining biomimetic nanomaterial scaffolds with neural stem cell (NSC) transplantation holds promise for spinal cord injury (SCI) treatment. In this study, innovative three-dimensional (3D) nanofibrous sponges (NSs) are designed and developed by a combination of directional electrospinning and subsequent gas-foaming treatment. The as-generated 3D NSs exhibit uniaxially aligned nano-architecture and highly controllable hierarchical structure with high porosity, outstanding hydrophilicity, and reasonable mechanical performance, and they are demonstrated to facilitate cell infiltration, induce cell alignment, promote neuronal differentiation of NSCs, and enhance their maturation by activating the cellular adhesion molecule (CAM) pathways. The in vivo data show that the NSC-seeded 3D NSs efficiently promote axon reinnervation and remyelination in a rat SCI model, with new “neural relays” constructed across the lesion gap. Notably, they significantly increase the neurological motor scores of SCI rats from ~2 to 16 (out of 21) and decrease the sensing time from 140 s to 36 s, accompanied by the restoration of ascending and descending electrophysiological signalling. Overall, the present study indicates that the as-fabricated 3D NSs can effectively regulate the fate of NSCs, and an advanced combination of 3D NS design and transplanted NSCs invites applications as an ideal tissue-engineered scaffold for SCI repair. Neural stem cell ; Regeneration (biology) ; Spinal cord injury ; Transplantation ; Axon ; Scaffold ; Neuroscience ; Decellularization ; Materials science ; Stem cell ; Spinal cord ; Nanotechnology ; Biomedical engineering ; Biology ; Cell biology ; Medicine Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Nerve injury and regeneration
Authors: Sunil Telang | Gaurav Bhange | Jay Dhakate | Mandar Petkar | Rohit Tembhurne | Rajat Shrirame
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2022-06-15)
Field: Materials Science — Polymers and Plastics

Design and Fabrication of Automatic Floor Cleaning Machine <em>Today, robotics is the supreme power in the globe. It is possible to harness the advantages of automation to do minor home duties when complicated procedures are automated in order to make jobs easier to execute. Cleaning is one example of this. The importance of cleaning is often underestimated because of the nature of the labor involved. Health is a result of cleanliness. However, in today's fast-paced society, it is easy to overlook the importance of cleanliness. Cleaning floors has never been easier or more efficient thanks to our automated floor cleaner. Using the dry mode, it is possible to accomplish thorough cleaning and a healthy environment. This summary covers a smart floor cleaning robot that can be operated by just telling the robot what to do. This robot uses a wireless robotic cleaning technology to quickly and easily clean floors. Using a microcontroller application, the robot may follow the logic it has put into its microcontroller in this wireless system. In order to clean effectively, the suggested robot has an Arduino controller with twelve digital input/output ports and a vacuum pump.</em> Fabrication ; Engineering drawing ; Computer science ; Process engineering ; Manufacturing engineering ; Mechanical engineering ; Engineering ; Medicine Textile materials and evaluations ; Engineering Applied Research ; Industrial Vision Systems and Defect Detection