jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Challa Gangu Naidu | Daniel Raju Kunda | Sheik Jakir Hussain Mustaq | Nagabharathi Marni | Srilekhya Ketha | Urmila Gorle | Shravitha Jakkula | Bhagavan Rajesh Babu Koppisetty
Source: Journal of Applied Pharmaceutical Science (article, 2024-01-01)
Field: Chemistry — Spectroscopy

QbD assisted RP-HPLC method for determination of Pyridoxine and Doxylamine in pharmaceutical formulation using central composite design The quality by design enabled the development of cost-effective, simple, precise, and rapid RP-HPLC techniques for determining Pyridoxine (PRD) and Doxylamine (DXA) in the tablet dosage form. Systematic method optimization was performed through central composite design by altering the flow rate and composition of the organic phase in the mobile phase as the critical method parameters for evaluating the necessary analytical attributes, namely the tailing factor, theoretical plate count, and resolution. The optimal separation was achieved on a column with C18 in nature and dimensions of (250 mm length × 4.6 mm id × 5 μm particle size) composed of a blend of acetate buffer and acetonitrile in a volumetric composition of 35:65, at a flow rate of 1.0 ml/minute. Detection was carried out at 254 nm. The PRD and DXA have retention times of 3.053 and 4.357 minutes, respectively. The developed method was useful for the determination of bulk drugs and formulations. Chromatography ; Central composite design ; Pyridoxine ; Chemistry ; High-performance liquid chromatography ; Composite number ; Mathematics ; Response surface methodology ; Algorithm ; Biochemistry Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Molecular Sensors and Ion Detection
Authors: Bo Dai | Changyue Wang | Junhao Chen | Xin Su | Yuning Shi | Yihan Zeng | Ying Wang | Kai Chen
Source: Nanomaterials (article, 2024-04-16)
Field: Materials Science — Materials Chemistry

Large Polaron Condensation in a Pseudo-Bilayer Quantum Hall Composite There is much interest regarding the "coupled ferroelectricity and superconductivity" in the two-dimensional material, bilayer <i>T<sub>d</sub></i>-MoTe<sub>2</sub>; however, the value and the type of electric polarization are unknown. The device structure and the measurement method show that the measured material is the composite of the pseudo-bilayer quantum Hall system, with a thickness of about thirty-six nanometers. The derived dielectric hysteresis loops and the calculated electronic structure reveal that the condensed large polarons are responsible for the reverse ferroelectricity and the coupled superconductivity. The maximum value of polaron-type electric polarization is ~12 nC/μm<sup>2</sup> or 1.2 × 10<sup>4</sup> μc/cm<sup>2</sup>. Polaron ; Condensed matter physics ; Ferroelectricity ; Bilayer ; Quantum Hall effect ; Materials science ; Polarization (electrochemistry) ; Superconductivity ; Dielectric ; Nanometre ; Physics ; Electron ; Chemistry ; Quantum mechanics ; Optoelectronics ; Composite material 2D Materials and Applications ; Electronic and Structural Properties of Oxides ; Graphene research and applications
Authors: Suya Ma | Yongmei Liu
Source: PLoS ONE (article, 2024-11-19)
Field: Materials Science — Biomaterials

Role of ruscogenin extracted from Radix Ophiopogon Japonicus in antagonizing 5-hydroxytryptamine and dopamine receptors through computational screening The 5-hydroxytryptamine (5-HT) and dopamine (DA) receptors have emerged as significant targets for therapeutic intervention in psychiatric disorders. Currently, the efficacy of psychiatric drugs is limited by challenges in achieving desired outcomes, the occurrence of adverse effects, dependence, and withdrawal reactions. Consequently, there is a pressing need for the development of safe and effective therapeutic agents for psychiatric disorders. To explore the potential effects of natural product extracts as therapeutic agents for psychiatric disorders, 73 active ingredients from natural medicine extracts were screened to identify potential inhibitors of the serotonin 2A receptor (5-HT2AR) and dopamine D2 receptor (DRD2) using computerized virtual molecular docking. The most effective inhibitor of 5-HT2AR and DRD2 among these natural extracts was then evaluated for its drug-like properties using ADMET analysis, and its mechanisms of antagonism on DRD2 and 5-HT2AR were studied through molecular dynamics simulation. Risperidone was used as a positive control drug. The results showed that ruscogenin (RUS) was the most effective inhibitor of 5-HT2AR and DRD2, possessing favorable drug-like properties (most values of ADMET analysis were within the optimal range). When compared to risperidone, RUS exhibited more stable root mean square deviation (RMSD) plots, lower root mean square fluctuation (RMSF) values from residues 50 to 260, stronger hydrogen bonding interactions, higher compactness, a smaller solvent-accessible surface area (SASA) value, and lower binding free energy (-43.81 kcal/mol vs. -35.68 kcal/mol). RUS also demonstrated inhibitory effects on DRD2, as indicated by stable RMSD plots, low RMSF values from residues 50 to 250, strong hydrogen bonding interactions, high compactness, a small SASA value, and low binding free energy (-35.00 kcal/mol). Consequently, this research suggests that RUS, a natural pharmaceutical extract, is a promising candidate for further validation through clinical studies, representing a potential development of a therapeutic agent targeting psychiatric disorders. Pharmacology ; Drug ; Dopamine ; Dopamine receptor D2 ; Risperidone ; Dopamine receptor ; Receptor ; Docking (animal) ; Chemistry ; Medicine ; Internal medicine ; Psychiatry ; Schizophrenia (object-oriented programming) Phytochemistry and Bioactive Compounds ; Phytochemical Studies and Bioactivities ; Computational Drug Discovery Methods
Authors: Jiarui Liu | Lulu Wang | Liangjiu Bai | Wenxiang Wang | Lixia Yang | Hou Chen | Huawei Yang | Donglei Wei
Source: Macromolecular Chemistry and Physics (article, 2024-09-23)
Field: Chemistry — Organic Chemistry

Fabrication of Nanocomposite Hydrogels Based on Cellulose Nanocrystals and Multi‐Walled Carbon Nanotubes for Human Motion Monitoring Abstract In this study, a flexible sensor is successfully fabricated using self‐healing nanocomposite hydrogels for monitoring human movement. The eco‐friendly cellulose nanocrystals (CNCs) are used as nano‐reinforcing materials, and the mechanical properties and self‐healing efficiency of the materials are improved. The self‐healing efficiency of hydrogels are realized by introducing a variety of reversible non‐covalent interactions such as hydrogen bonding, borax chelation, and metal coordination. Notably, the mechanical strength and self‐healing efficiency of these nanocomposite hydrogels can reach 2.8 MPa and 89.9%, respectively. Importantly, these self‐healing nanocomposite hydrogels have been widely used in wearable flexible sensors to achieve high sensitivity to large‐scale human movement. It is of great significance to design functional materials with good biocompatibility, sensitivity, and mechanical strength for wearable sensors. Nanocomposite ; Carbon nanotube ; Self-healing hydrogels ; Cellulose ; Fabrication ; Nanocrystal ; Materials science ; Nanotechnology ; Polymer chemistry ; Carbon fibers ; Chemical engineering ; Composite material ; Composite number ; Engineering Polydiacetylene-based materials and applications ; Advanced Sensor and Energy Harvesting Materials ; Advanced Cellulose Research Studies
Authors: Shreya Talreja | Shashank Tiwari
Source: Preprints.org (preprint, 2024-09-23)
Field: Chemistry — Spectroscopy

Recent Advancements In Hplc Method Development And Validation: Pushing The Boundaries Of Analysis The high performance of liquid chromatography(HPLC) has long been an indispensable tool for vigilance and analysis across range disciplines such as pharmaceuticals, environmental monitoring, food safety attributes etc. We will discuss about HPLC method development and validation, types of liquid chromatography methods focusing on proper use of a mobile phase like an eluent selection, how to optimize the conditions as well take it through its various procedures required for approval from regulatory bodies. Strategies to improve method robustness, sensitivity and reproducibility are highlighted. The future breakthroughs in HPLC technology and some innovative trends have also been speculated to limit this fundamental methodology. Computer science ; Development (topology) ; Data science ; Mathematics Analytical Chemistry and Chromatography ; Analytical Methods in Pharmaceuticals ; Pesticide Residue Analysis and Safety
Authors: Ai Wang | Yaohui Yin | Zhixin Sun | Guangyong Jin | Chao Xin
Source: Advanced Theory and Simulations (article, 2024-05-30)
Field: Materials Science — Materials Chemistry

The Application of Supervised Learning Algorithms in Predicting the Formation Energy of NLO Crystals Abstract Nonlinear optical crystals (NLO) are a key class of functional materials in the field of laser technology due to their excellent frequency conversion effects and physical–chemical stability. The research aims to find NLO crystals with superior stability by predicting their formation energy. In this study, only compositional information is utilized as input features and models are constructed using regression algorithms such as Random Forest Regression (RFR), Support Vector Regression (SVR), and Gradient Boosting Regression (GBR). Notably, the GBR model exhibited outstanding predictive performance, with an R 2 value of 0.935 and root mean square error ( RMSE ) of 0.248 eV per atom. Additionally, SHapley Additive exPlanations (SHAP) analysis is employed to elucidate the fundamental principles behind the predictions by assessing the contribution of each feature to the formation energy. To validate the reliability of the models, first‐principles calculations are conducted to predict the formation energy of materials of GaP, ZnGeP 2 , and CdSiP 2 . The error range between the model predictions and the Generalized Gradient Approximation (GGA) calculated values is ≈0.1 eV per atom, confirming the accuracy of the models. Mean squared error ; Gradient boosting ; Stability (learning theory) ; Random forest ; Boosting (machine learning) ; Atom (system on chip) ; Nonlinear system ; Support vector machine ; Root mean square ; Nonlinear regression ; Algorithm ; Computer science ; Regression analysis ; Artificial intelligence ; Machine learning ; Mathematics ; Statistics ; Physics ; Quantum mechanics Machine Learning in Materials Science ; Chalcogenide Semiconductor Thin Films ; X-ray Diffraction in Crystallography
Authors: Gaofeng Zhang | Lewei He | Jian Zhou
Source: Physica Scripta (article, 2024-05-24)
Field: Materials Science — Materials Chemistry

AtomTex: texture characterization software for atomic configurations Abstract A software named AtomTex has been developed for characterizing texture/orientation of atomic configurations. The software currently can generate orientation distribution functions, Miller indices, pole figures, inverse pole figures and angle-axis pairs between grains. Utilizing AtomTex, one can explicitly trace orientation evolution of a given atom, resembling an in situ probe with atomic scale resolution, which is expected to significantly deepen understanding how microstructure evolves upon various thermomechanical treatments. Characterization (materials science) ; Texture (cosmology) ; Software ; Computer science ; Materials science ; Artificial intelligence ; Nanotechnology ; Programming language ; Image (mathematics) X-ray Diffraction in Crystallography ; Machine Learning in Materials Science ; Microstructure and mechanical properties
Authors: Reid F Williams | Daniel I. Kaplan | Bryan Erdmann | Timothy A. DeVol | Brian A. Powell
Source: Journal of Environmental Radioactivity (article, 2024-09-07)
Field: Chemistry — Inorganic Chemistry

Cobalt-60, Barium-133, Cesium-137, and Europium-152 migration from cementitious sources through sediment under field conditions Radionuclide ; Lysimeter ; Radioactive waste ; Environmental science ; Caesium ; Sediment ; Environmental chemistry ; Barium ; Cementitious ; Radiochemistry ; Geology ; Soil science ; Chemistry ; Soil water ; Materials science ; Nuclear chemistry ; Cement ; Metallurgy Radioactive element chemistry and processing ; Radioactive contamination and transfer ; Radioactivity and Radon Measurements
Authors: O. Shinsky | Yu. H. Kvasnytska | Inna Shalevska | P.B. Kaliuzhnyi | O. Neima
Source: Eastern-European Journal of Enterprise Technologies (article, 2024-11-26)
Field: Materials Science — General Materials Science

Devising a technology for manufacturing hollow cast steel structures with composite and reinforced non-metallic functional filler The object of this study is the structure of hollow steel modules filled with various types of functional materials, as well as the technology of their production using lost foam casting. Computer simulation of hydrodynamic and heat-mass exchange processes and solidification was carried out to establish the laws and prerequisites for designing state-of-the-art hollow cast structures and to devise their production technology. The study investigated the influence of reinforced steel elements and reinforcement directly from the liquid alloy of the shell on the peculiarities of hydrodynamic, heat-mass transfer processes, and solidification during the production of hollow steel structures with functional fillers. It has been determined that the presence of polystyrene membranes in the functional filler for subsequent reinforcement from the liquid phase of the shell metal affects the hydrodynamics of filling the casting. In the thin channels formed in the filler, the metal flow rate increases from 2 m/s to 8 m/s in the upper channels, and from 3 m/s to 12 m/s in the lower channels, which is associated with an increase in metallostatic pressure. The presence of metal reinforcement in the functional filler and the reinforcement of the functional material from the liquid phase of the shell metal accelerates the heating of the non-metallic filler by 1.2–1.4 and 1.4–1.8 times, respectively. Reinforcement also helps increase the maximum heating temperature of the functional filler by 200–300 °C, which creates better conditions for its sintering. The grades of steels for their use as a matrix alloy in the production of hollow cast castings were determined; their structure and physical-mechanical properties were studied. The recommended modes of heat treatment of low-alloy steel to obtain the required properties have been determined. The study reported here is a theoretical prerequisite for verification in the manufacture of experimental cast hollow structures with metallic and non-metallic reinforcing phase Materials science ; Composite material ; Filler (materials) ; Casting ; Composite number ; Shell (structure) ; Liquid metal ; Reinforcement ; Alloy Material Properties and Applications ; Innovations in Concrete and Construction Materials ; Engineering and Environmental Studies
Authors: S.P. Sivakumar | Srivijeindran Srithayalan | K. Arunraj | Arumukham Manjceevan | Sashikesh Ganeshalingam | Velauthamurthy Kugamoorthy
Source: Heliyon (article, 2024-05-01)
Field: Chemistry — Analytical Chemistry

The feasible screening of genuine fresh palmyrah toddy and sugar or rice toddy using near-infrared spectroscopy The use of combination of Near-Infrared (NIR) absorption spectroscopic and k-mean multivariant statical cluster analysis as a screening tools for genuine fresh palmyrah toddy(G.F) and sugar (ATS) or rice toddy(ATS) is discussed. The quick and simple screening methods to ensure the authenticity of G.F is prime important to keep up its commercial value. Here we performed NIR spectroscopic analysis, k-mean multivariant analysis, and hierarchical cluster analysis to screen the G.F from ATR and ATS. For comparison, we performed chemical analysis and distinguished G.F from ATR and ATS. However, based on the NIR spectroscopic analysis together with the multivariant analysis G.F quickly screened from ATR and ATS. The plot of k-means cluster analysis and hierarchical cluster analysis shows three distinct clusters and it could be a useful tool to quickly screen the genuine toddy from artificial toddy. Biology ; Sugar ; Veterinary medicine ; Medicine ; Food science Spectroscopy and Chemometric Analyses ; Food composition and properties ; Biofuel production and bioconversion
Authors: Yang Liu | Junying Li | Huaijuan Guo | Chao Fang | Qiaoling Yang | Wen Qin | Hai I. Wang | Yong Jun Xian | Xuebing Yan | Binxu Yin | Kun Zhang
Source: iScience (review, 2024-10-09)
Field: Materials Science — Biomaterials

Nanomaterials for stroke diagnosis and treatment Nanomaterials and nanotechnology innovations possess unique physicochemical properties that present new opportunities in the realm of stroke detection, diagnosis, and treatment. This comprehensive review explores the utilization of nanomaterials in the diagnosis and treatment of strokes, encompassing recent advancements in computed tomography (CT), magnetic resonance imaging (MRI) and magnetic particle imaging (MPI), as well as groundbreaking applications of nanomaterials and bionanomaterials in drug delivery systems and brain tissue repair. Additionally, this review meticulously examines significant challenges such as biocompatibility toxicity and long-term safety, proposing potential strategies to surmount these obstacles. Moreover, this review delves into the application of nanomaterials to improve the clinical diagnosis of stroke patients, elucidates the potential of nanotechnology in post-stroke therapy, and identifies future research directions and potential clinical applications. Nanomaterials ; Stroke (engine) ; Nanotechnology ; Medicine ; Neuroscience ; Materials science ; Psychology ; Engineering Nanoparticle-Based Drug Delivery ; Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics
Authors: Pavani Bonagiri | Narender Malothu | Srilakshmi Nallapaty | Chakravarthi Guntupalli
Source: Journal of Applied Pharmaceutical Science (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Development and validation of a bioanalytical RP-HPLC method for quantification of ifenprodil in rat plasma This research aimed to develop a simple, reliable, efficient, and precise Reverse phase high-performance liquid chromatography technique for measuring or determining the quantity of Ifenprodil concentration in rat plasma. Dextromethorphan served as the internal standard (IS). The separation was achieved using the isocratic method with a Luna Phenyl hexyl column (dimensions: 150 mm × 4.6 mm, particle size: 3.5 μm) on a Waters 2,695 equipment with Empower software version 2.0. The analyte was extracted utilizing a liquid–liquid extraction technique, employing acetonitrile (ACN) as an additive. For the measurement of the drug in rat plasma, a mobile phase was utilized, consisting of a mixture of ammonium formate (pH 2.5) with formic acid (FA) and ACN, in a volumetric ratio of 60:40%. The separation procedure was performed utilizing a flow rate of 1 ml/minute and a detection wavelength of 220 nm. The retention time of Ifenprodil and IS were 2.362, and 5.603 minutes, respectively. The linearity of the separation is observed within the concentration range of 200–4,000 ng/ml, exhibiting a robust correlation coefficient of 0.9998. The validation and stability study was conducted by following the guidelines outlined by the US Food and Drug Administration. The findings obtained from the study imply that the proposed approach can be effectively employed for the pharmacokinetics and bioequivalence profiling of Ifenprodil in rat plasma. Bioanalysis ; Ifenprodil ; Chromatography ; Chemistry ; Biochemistry ; Glutamate receptor Analytical Methods in Pharmaceuticals ; Antibiotics Pharmacokinetics and Efficacy ; Analytical Chemistry and Chromatography
Authors: Yuan Zhuang | Yiwei Hao | Lei Guo | Xinhao Wu
Source: Lubricants (article, 2024-11-14)
Field: Materials Science — Materials Chemistry

Effect of Pressure on the Microstructure and Wear Performance of Cr-Mn-Mo Alloyed Steel Prepared by Squeeze Casting In this study, the effects of applied pressure (0, 90, 120, and 150 MPa) during solidification on the microstructure, mechanical properties, and impact–abrasive wear resistance of Cr-Mn-Mo steel prepared by squeeze casting were systematically investigated. The results demonstrated that the materials produced under pressure showed smaller grains compared to those of the samples fabricated without pressure. Compared to the unpressurized sample, the grain diameter of the sample prepared at 120 MPa decreased by 37.7%, the length of the primary arm shortened by 40.7%, and the spacing of the secondary arm contracted by 14.1%. Furthermore, the impact toughness results indicated that the samples prepared without pressure exhibited brittle fracture characteristics, whereas quasi-destructive fractures predominated in the samples prepared at 120 MPa. Simultaneously, three-point bending strength exhibited a gradual increase with increasing pressure, reaching a maximum value of 855.5 MPa when prepared under 150 MPa. Additionally, the impact–abrasive wear resistance of Cr-Mn-Mo alloyed steel produced by squeeze casting was significantly enhanced compared to the samples produced without pressure. The samples without external pressure exhibited a combination of abrasive and adhesive wear, whereas the wear characteristics of the samples prepared under pressure includes grooves, cutting marks, flaking pits, and accumulating ridges. Microstructure ; Metallurgy ; Materials science ; Casting Metal Alloys Wear and Properties ; Microstructure and Mechanical Properties of Steels ; Metallurgy and Material Forming
Authors: Maciej J. Szary
Source: ChemRxiv (preprint, 2024-02-21)
Field: Materials Science — Materials Chemistry

Toward High Selectivity of Sensor Arrays: Enhanced Adsorption Interaction and Selectivity of Gas Detection (N2, O2, NO, CO, CO2, NO2, SO2, AlH3, NH3, and PH3) on Transition Metal Dichalcogenides (MoS2, MoSe2, and MoTe2) Resistive gas sensors are essential for monitoring air quality, ensuring industrial safety, and controlling automotive emissions. However, conventional materials used for sensing layers often suffer from poor selectivity and require elevated operating temperatures, limiting their effectiveness. This study introduces a novel approach to address these challenges by utilizing the intrinsic physicochemical properties of Mo-bearing transition-metal dichalcogenides (TMDs). The findings reveal that variable charge availability on TMD surfaces leads to highly selective adsorption enhancements, resulting in significant differences in the TMD responses to various molecules, even at room temperature. This results in an exceptional relative sensitivity of the TMD monolayers, which in the case of combustion products exceeds what is feasible under the same conditions by conventional sensing materials such as ZnO and TiO2 by three orders of magnitude. Such an unprecedented variation in responses results in distinct sensing profiles. This enables effective cross-referencing of responses, offering significant benefits for sensor arrays. Consequently, even in relatively simple setups, TMD-based devices have the potential to prevent false-positive signals and even enable the determination of the composition of gas mixtures, which, if utilized, could revolutionize the field of gas monitoring with innovative lab-on-a-chip solutions. Selectivity ; Transition metal ; Adsorption ; Chemistry ; Metal ; Inorganic chemistry ; Materials science ; Physical chemistry ; Organic chemistry ; Catalysis 2D Materials and Applications ; Gas Sensing Nanomaterials and Sensors ; Chalcogenide Semiconductor Thin Films