jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: I. F. Carvalho | Edson Guedes da Costa | Luiz Augusto Medeiros Martins Nobrega | Allan David da Costa Silva
Source: Sensors (article, 2024-03-30)
Field: Materials Science — Materials Chemistry

Identification of Partial Discharge Sources by Feature Extraction from a Signal Conditioning System This paper addresses the critical challenge of detecting, separating, and classifying partial discharges in substations. It proposes two solutions: the first involves developing a signal conditioning system to reduce the sampling requirements for PD detection and increase the signal-to-noise ratio. The second approach uses machine learning techniques to separate and classify PD based on features extracted from the conditioned signal. Three clustering algorithms (K-means, Gaussian Mixture Model (GMM), and Mean-shift) and the Support Vector Machine (SVM) method were used for signal separation and classification. The proposed system effectively reduced high-frequency components up to 50 MHz, improved the signal-to-noise ratio, and effectively separated different sources of partial discharges without losing relevant information. An accuracy of up to 93% was achieved in classifying the partial discharge sources. The successful implementation of the signal conditioning system and the machine learning-based signal separation approach opens avenues for more economical, scalable, and reliable PD monitoring systems. Signal conditioning ; Support vector machine ; SIGNAL (programming language) ; Partial discharge ; Artificial intelligence ; Cluster analysis ; Pattern recognition (psychology) ; Noise (video) ; Computer science ; Mixture model ; Feature extraction ; Sampling (signal processing) ; Scalability ; Machine learning ; Engineering ; Power (physics) ; Voltage ; Computer vision High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Lightning and Electromagnetic Phenomena
Authors: Guilherme Reis‐de‐Oliveira | Victor Corasolla Carregari | Gabriel Rodrigues dos Reis de Sousa | Daniel Martins‐de‐Souza
Source: Nature Communications (article, 2024-08-02)
Field: Chemistry — Spectroscopy

OmicScope unravels systems-level insights from quantitative proteomics data Shotgun proteomics analysis presents multifaceted challenges, demanding diverse tool integration for insights. Addressing this complexity, OmicScope emerges as an innovative solution for quantitative proteomics data analysis. Engineered to handle various data formats, it performs data pre-processing - including joining replicates, normalization, data imputation - and conducts differential proteomics analysis for both static and longitudinal experimental designs. Empowered by Enrichr with over 224 databases, OmicScope performs Over Representation Analysis (ORA) and Gene Set Enrichment Analysis (GSEA). Additionally, its Nebula module facilitates meta-analysis from independent datasets, providing a systems biology approach for enriched insights. Complete with a data visualization toolkit and accessible as Python package and a web application, OmicScope democratizes proteomics analysis, offering an efficient and high-quality pipeline for researchers. Computer science ; Proteomics ; Shotgun proteomics ; Visualization ; Python (programming language) ; Data science ; Pipeline (software) ; Data mining ; Biology ; Programming language Advanced Proteomics Techniques and Applications ; Bioinformatics and Genomic Networks ; Microbial Metabolic Engineering and Bioproduction
Authors: Magdalena Kędzierska | Magdalena Bańkosz
Source: Journal of Clinical Medicine (review, 2024-11-25)
Field: Chemistry — Spectroscopy

Role of Proteins in Oncology: Advances in Cancer Diagnosis, Prognosis, and Targeted Therapy—A Narrative Review Modern oncology increasingly relies on the role of proteins as key components in cancer diagnosis, prognosis, and targeted therapy. This review examines advancements in protein biomarkers across several cancer types, including breast cancer, lung cancer, ovarian cancer, and hepatocellular carcinoma. These biomarkers have proven critical for early detection, treatment response monitoring, and tailoring personalized therapeutic strategies. The article highlights the utility of targeted therapies, such as tyrosine kinase inhibitors and monoclonal antibodies, in improving treatment efficacy while minimizing systemic toxicity. Despite these advancements, challenges like tumor resistance, variability in protein expression, and diagnostic heterogeneity persist, complicating universal application. The review underscores future directions, including the integration of artificial intelligence, advanced protein analysis technologies, and the development of combination therapies to overcome these barriers and refine personalized cancer treatment. Medicine ; Targeted therapy ; Precision medicine ; Cancer ; Personalized medicine ; Ovarian cancer ; Lung cancer ; Narrative review ; Breast cancer ; Oncology ; Internal medicine ; Bioinformatics ; Intensive care medicine ; Pathology Advanced Proteomics Techniques and Applications ; Peptidase Inhibition and Analysis ; Cancer Research and Treatments
Authors: Maosen Xu | Wei Tian | Yuzhe Lin | Yan Xu | Jifang Tao
Source: Micromachines (article, 2024-09-28)
Field: Chemistry — Spectroscopy

Development of a Compact NDIR CO2 Gas Sensor for a Portable Gas Analyzer A carbon dioxide (CO<sub>2</sub>) gas sensor based on non-dispersive infrared (NDIR) technology has been developed and is suitable for use in portable devices for high-precision CO<sub>2</sub> detection. The NDIR gas sensor comprises a MEMS infrared emitter, a MEMS thermopile detector with an integrated optical filter, and a compact gas cell with high optical coupling efficiency. A dual-ellipsoid mirror optical system was designed, and based on optical simulation analysis, the structure of the dual-ellipsoid reflective gas chamber was designed and optimized, achieving a coupling efficiency of up to 54%. Optical and thermal simulations were conducted to design the sensor structure, considering thermal management and light analysis. By optimizing the gas cell structure and conditioning circuit, we effectively reduced the sensor's baseline noise, enhancing the overall reliability and stability of the system. The sensor's dimensions were 20 mm × 10 mm × 4 mm (L × W × H), only 15% of the size of traditional NDIR gas sensors with equivalent detection resolution. The developed sensor offers high sensitivity and low noise, with a sensitivity of 15 μV/ppm, a detection limit of 90 ppm, and a resolution of 30 ppm. The total power consumption of the whole sensor system is 6.5 mW, with a maximum power consumption of only 90 mW. Spectrum analyzer ; Gas analysis ; Gas analyzer ; Materials science ; Analytical Chemistry (journal) ; Optoelectronics ; Chemistry ; Electrical engineering ; Engineering ; Chromatography ; Environmental chemistry Spectroscopy and Laser Applications ; Gas Sensing Nanomaterials and Sensors ; Air Quality Monitoring and Forecasting
Authors: Maxime Vassaux
Source: Biomacromolecules (article, 2024-07-08)
Field: Materials Science — Biomaterials

Heterogeneous Structure and Dynamics of Water in a Hydrated Collagen Microfibril Collagen type I is well-known for its outstanding mechanical properties which it inherits from its hierarchical structure. Collagen type I fibrils may be viewed as a heterogeneous material made of protein, macromolecules (such as glycosaminoglycans and proteoglycans) and water. Water content modulates the properties of these fibrils. Yet, the properties of water and the fine interactions of water with the protein constituent of these heterofibrils have only received limited attention. Here, we propose to model collagen type I fibrils as a hydrated structure made of tropocollagen molecules assembled in a microfibril crystal. We perform large-scale all-atom molecular dynamics simulations of the hydration of collagen fibrils beyond the onset of disassembly. We found that the structural and dynamic properties of water vary strongly with the level of hydration of the microfibril. More importantly, we found that the properties vary spatially within the 67 nm D-spacing periodic structure. Alteration of the structural and dynamical properties of the collagen microfibril occur first in the gap region. Overall, we identify that the change in the role of water molecules from glue to lubricant between tropocollagen molecules arises around 100% hydration while the microfibril begins to disassemble beyond 130% water content. Our findings are supported by a decrease in hydrogen bonding, recovery of bulk water properties and amorphization of the tropocollagen molecules packing. Our simulations reveal the structure and dynamics of hydrated collagen fibrils with unprecedented spatial resolution from physiological conditions to disassembly. Beyond the process of self-assembly and the emergence of mechanical properties of collagen type I fibrils, our results may also provide new insights into mineralization of collagen fibrils. Microfibril ; Fibril ; Molecule ; Macromolecule ; Molecular dynamics ; Biophysics ; Chemistry ; Hydrogen bond ; Chemical physics ; Collagen fibril ; Chemical engineering ; Crystallography ; Materials science ; Cellulose ; Biochemistry ; Computational chemistry ; Organic chemistry Collagen: Extraction and Characterization ; Proteins in Food Systems ; Meat and Animal Product Quality
Authors: Jae Hyun Nam | Gaurav Nayak | Stephen Exarhos | Chelsea M. Mueller | Dongxuan Xu | George C. Schatz | Peter Bruggeman
Source: Chemical Science (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mechanisms of controlled stabilizer-free synthesis of gold nanoparticles in liquid aerosol containing plasma The interaction between low-temperature plasma and liquid enables highly reactive solution phase chemistry and fast reaction kinetics. In this work, we demonstrate the rapid synthesis of stabilizer-free, spherical and crystalline gold nanoparticles (AuNP). More than 70% of gold ion complex (AuCl<sup>-</sup> <sub>4</sub>) conversion is achieved within a droplet residence time in the plasma of ∼10 ms. The average size of the AuNPs increases with an increase in the droplet residence time and the particle synthesis showed a power threshold effect suggesting the applicability of the classical nucleation theory. Leveraging UV-vis absorption and emission spectroscopy, and nanoparticle size distributions obtained from TEM measurements, we showed that the AuCl<sup>-</sup> <sub>4</sub> conversion exceeded by 250 times the maximum faradaic efficiency. We identified important roles of both short-lived reducing species including solvated electrons and possibly vacuum ultraviolet (VUV) photons, and long-lived species, H<sub>2</sub>O<sub>2</sub>, in the reduction of AuCl<sup>-</sup> <sub>4</sub>. A quantitative investigation was performed by a 1-D reaction-diffusion model which includes transport, plasma-enabled interfacial reduction of AuCl<sup>-</sup> <sub>4</sub>, classical nucleation, monomer absorption and autocatalytic surface growth enabled by H<sub>2</sub>O<sub>2</sub>. The model shows good agreement with the experimental results. The timescale analysis of the simulation revealed that nucleation is enabled by fast reduction of gold ions, and autocatalytic growth mainly determines the particle size and is responsible for the majority of the ion precursor conversion while also explaining the excessively large faradaic efficiency found experimentally. Stabilizer (aeronautics) ; Aerosol ; Nanoparticle ; Plasma ; Colloidal gold ; Nanotechnology ; Chemistry ; Materials science ; Chemical engineering ; Organic chemistry ; Physics ; Engineering Gold and Silver Nanoparticles Synthesis and Applications ; nanoparticles nucleation surface interactions ; Electrohydrodynamics and Fluid Dynamics
Authors: Junyi Xiang | Xi Lu | Luwei Bai | Hongru Rao | Sheng Liu | Qingyun Huang | Shengqin Zhang | Guishang Pei | Xue-wei Lü
Source: International Journal of Minerals Metallurgy and Materials (article, 2024-08-01)
Field: Materials Science — Materials Chemistry

Oxidation behavior of FeV2O4 and FeCr2O4 particles in the air: Nonisothermal kinetic and reaction mechanism Thermogravimetry ; Activation energy ; Redox ; Chemistry ; Spinel ; Reaction mechanism ; Chromium ; Oxidation process ; Diffusion ; Oxidation state ; Vanadium ; Materials science ; Inorganic chemistry ; Nuclear chemistry ; Metallurgy ; Chemical engineering ; Metal ; Catalysis ; Physical chemistry ; Thermodynamics ; Organic chemistry Thermal and Kinetic Analysis ; Advanced materials and composites ; Metal Extraction and Bioleaching
Authors: Diego Sánchez González | César Pazo-Carballo | Esteban Camú | Yoan Hidalgo‐Rosa | Ximena Zárate | N. Escalona | Eduardo Schott
Source: Dalton Transactions (article, 2024-01-01)
Field: Chemistry — Inorganic Chemistry

Adsorption properties of M-UiO-66 (M = Zr(<scp>iv</scp>); Hf(<scp>iv</scp>) or Ce(<scp>iv</scp>)) with BDC or PDC linker The increasing CO<sub>2</sub> emissions and their direct impact on climate change due to the greenhouse effect are environmental issues that must be solved as soon as possible. Metal-organic frameworks (MOFs) are one class of crystalline adsorbent materials that are thought to have enormous potential in CO<sub>2</sub> capture applications. In this research, the effect of changing the metal center between Zr(IV), Ce(IV), and Hf(IV), and the linker between BDC and PDC has been fully studied. Thus, the six UiO-66 isoreticular derivatives have been synthesized and characterized by FTIR, PXRD, TGA, and N<sub>2</sub> adsorption. We also report the BET surface area, CO<sub>2</sub> adsorption capacities, kinetics, and the adsorption isosteric heat (<i>Q</i><sub>st</sub>) of the UiO-66 derivatives mentioned family. The CO<sub>2</sub> adsorption kinetics were evaluated using pseudo-first order, pseudo-second order, Avrami's kinetic models, and the rate-limiting step with Boyd's film diffusion, interparticle diffusion, and intraparticle diffusion models. The isosteric heats of CO<sub>2</sub> adsorption using various MOFs are in the range 20-65 kJ mol<sup>-1</sup> observing differences in adsorption capacities between 1.15 and 4.72 mmol g<sup>-1</sup> at different temperatures due to the electrostatic interactions between CO<sub>2</sub> and extra-framework metal ions. The isosteric heat of adsorption calculation in this report, which accounts for the unexpectedly high heat released from Zr-UiO-66-PDC, is finally represented as an increase in the interaction of CO<sub>2</sub> with the PDC linker and an increase in <i>Q</i><sub>st</sub> with defects. Linker ; Adsorption ; Chemistry ; Nuclear chemistry ; Crystallography ; Physical chemistry ; Computer science Radioactive element chemistry and processing ; Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science
Authors: Samar M. Mahgoub | Doaa Essam | Zienab E. Eldin | S. A. Abdel Moaty | Mohamed R. Shehata | Ahmed A. Farghali | Saif Elden B. Abdalla | Sarah I. Othman | Ahmed A. Allam | Fatma I. Abo El‐Ela | Rehab Mahmoud
Source: Scientific Reports (article, 2024-02-17)
Field: Materials Science — Materials Chemistry

Carbon supported ternary layered double hydroxide nanocomposite for Fluoxetine removal and subsequent utilization of spent adsorbent as antidepressant Fluoxetine (FLX) is one of the most persistent pharmaceuticals found in wastewater due to increased use of antidepressant drugs in recent decades. In this study, a nanocomposite of ternary ZnCoAl layered double hydroxide supported on activated carbon (LAC) was used as an adsorbent for FLX in wastewater effluents. The nanocomposite was characterized using Fourier Transform Infrared Spectroscopy (FTIR), scanning electron microscope (SEM), transmission electron microscope (TEM), X-ray diffraction (XRD), and surface area analysis (BET). The adsorption investigations showed that the maximum removal capacity was achieved at pH 10, with a 0.1 g/L adsorbent dose, 50 mL volume of solution, and at a temperature of 25 °C. The FLX adsorption process followed the Langmuir-Freundlich model with a maximum adsorption capacity of 450.92 mg/g at FLX concentration of 50 µg/mL. Density functional theory (DFT) computations were used to study the adsorption mechanism of FLX and its protonated species. The safety and toxicity of the nanocomposite formed from the adsorption of FLX onto LAC (FLX-LAC) was investigated in male albino rats. Acute toxicity was evaluated using probit analysis after 2, 6, and 24 h to determine LD<sub>50</sub> and LD<sub>100</sub> values in a rat model. The FLX-LAC (20 mg/kg) significantly increased and lengthened the sleep time of the rats, which is important, especially with commonly used antidepressants, compared to the pure standard FLX (7 mg/kg), regular thiopental sodium medicine (30 mg/kg), and LAC alone (9 mg/kg). This study demonstrated the safety and longer sleeping duration in insomniac patients after single-dose therapy with FLX-LAC. Selective serotonin reuptake inhibitors (SSRIs) like FLX were found to have decreased side effects and were considered the first-line mood disorder therapies. Ternary operation ; Antidepressant ; Fluoxetine ; Adsorption ; Nanocomposite ; Hydroxide ; Materials science ; Chemistry ; Medicine ; Psychiatry ; Composite material ; Organic chemistry ; Internal medicine ; Computer science ; Serotonin Layered Double Hydroxides Synthesis and Applications ; Covalent Organic Framework Applications ; Adsorption and biosorption for pollutant removal
Authors: Chironjit Kumar Shaha | Md Abdullah Al Mahmud | Sudipta Saha | Subarna Karmaker | Tapan Saha
Source: Heliyon (article, 2024-06-25)
Field: Chemistry — Organic Chemistry

Efficient removal of sparfloxacin antibiotic from water using sulfonated graphene oxide: Kinetics, thermodynamics, and environmental implications Pharmaceutical contamination poses a significant threat to global health. Due to their high solubility in water, antibiotics are difficult to remove. This study produced and used sulfonated graphene oxide (SGO) to adsorb sparfloxacin from aquatic environments. UV-Visible, Fourier transform infrared (FTIR), X-ray diffraction (XRD), XPS, SEM, TEM, EDX, particle size, Thermogravimetric analysis (TGA), and acid-base titration were used to characterize synthesized SGO particles. The BET technique determined SGO's surface area (32.25 m<sup>2</sup>/g). The calculated pH<sub>PZC</sub> of SGO was 2.5. Sparfloxacin adsorption onto SGO was analyzed using adsorption duration, medium pH, adsorbent dosages, antibiotic concentration, cations, and solution temperature. The pseudo-second-order kinetic model better described experimental kinetic data than the pseudo-first-order and Elovich models. Equilibrium isotherm data supported the Langmuir model, revealing a peak absorption capacity of 1428.57 μmol/g at 25 °C. The kinetic and isotherm models' applicability was assessed using error analysis. A thermodynamic analysis revealed an endothermic, spontaneous adsorption process with a change in entropy (Δ<i>S</i>) of 114.15 J/mol K and enthalpy (Δ<i>H</i>) of 8.44 kJ/mol. A regeneration analysis showed that SGO adsorption efficiency topped 86.4 % after five cycles. Kinetics ; Sparfloxacin ; Graphene ; Oxide ; Thermodynamics ; Chemistry ; Environmental chemistry ; Chemical engineering ; Materials science ; Antibiotics ; Nanotechnology ; Physics ; Organic chemistry ; Engineering ; Biochemistry Nanomaterials for catalytic reactions ; Extraction and Separation Processes ; Adsorption and biosorption for pollutant removal
Authors: Amira Essam | S.I. El‐Dek | Nabila Shehata
Source: Journal of Environmental Health Science and Engineering (article, 2024-05-20)
Field: Chemistry — Inorganic Chemistry

Management of caffeine in wastewater using MOF and perovskite materials: optimization, kinetics, and adsorption isotherm modelling Pharmaceuticals and personal care products (PPCPs) have been increasingly used all over the world and they have been reported on water cycle and cause contamination. Among these pharmaceuticals is caffeine (CAF). In this work, CAF removal from aqueous samples by metal-organic framework (UIO-66) and perovskite (La<sub>0.7</sub>Sr<sub>0.3</sub>FeO<sub>3</sub>) was achieved. Detailed studies on the preparation of MOFs and perovskite oxides compounds have been presented. Extensive characterizations such as X-Ray diffraction (XRD), field emission scanning electron microscope (FESEM), Fourier transform infrared spectra (FT-IR), N<sub>2</sub> adsorption-desorption isotherms were also carried out to assure proper formation and to better understand the physico-chemical behavior of the synthesized samples before and after adsorption. Batch experiments of CAF adsorption onto both MOFs and perovskite were performed to compare the effectiveness of both materials on the removal competence of the CAF residue at different conditions including the effect of pH, initial concentration, and contact time. It was observed that the adsorption capacity of CAF by MOF increased with increasing acidity. On the other hand, the adsorption capacity of perovskite is stable in pH 4-10. The maximum adsorption capacities of UiO-66 and perovskite toward CAF are high as 62.5 mg g<sup>-1</sup> and 35.25 mg g<sup>-1</sup>, respectively. Equilibrium isotherms were investigated by numerous models: Langmuir, Freundlich, Temkin, Redlich-Peterson, Sips, Langmuir-Freundlich, Toth, Kahn, Baudu, and Fritz Schlunder. Moreover, the kinetics of the CAF@MOF and CAF@Perovskite systems have been studied by five kinetic models (Pseudo-1st -order (PFO), Pseudo-2nd -order (PSO), Mixed 1st, 2nd-order, Intraparticle diffusion and Avrami). The best model described the adsorption of CAF onto both of MOF and perovskite was the mixed 1st, 2nd-order model. The metal-organic framework and perovskite were applied to quickly extract CAF from water samples successfully. The maximum removal percentage obtained for MOF and perovskite was 0.89% and 0.94% respectively within 30 min contact time which suggests that these materials are considered as promising adsorbents for CAF. Adsorption ; Wastewater ; Kinetics ; Caffeine ; Chemical engineering ; Sorption isotherm ; Materials science ; Chemistry ; Chromatography ; Environmental science ; Environmental engineering ; Engineering ; Medicine ; Organic chemistry ; Physics Metal-Organic Frameworks: Synthesis and Applications ; Gas Sensing Nanomaterials and Sensors ; Electrochemical sensors and biosensors