jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Raagul Seenivasan | Jey Kumar Pachiyappan | Vivek Reddy Murthannagari | G N K Ganesh
Source: International Journal of Applied Pharmaceutics (article, 2024-03-07)
Field: Chemistry — Analytical Chemistry

A SYSTEMATIC REVIEW: EXPLORATION OF PROCESS ANALYTICAL TECHNOLOGY TECHNIQUES (PAT) AND THEIR MULTIFACETED ADVANTAGES IN INDUSTRIAL PROCESSES FDA initiated the PAT technology framework in the year of 2004 with the guidelines of “A framework of innovative pharmaceutical development, manufacturing and quality assurance. With that, the International Council for Harmonisation has also initiated continuous process verification to overcome the limitations of traditional methods and improve the understanding of the process and quality of the product throughout the product lifecycle. Since the year of implementation, the advancement of analytical and chemometric tools has evolved to deliver consistent quality products by understanding their process and product performance. However, the pharmaceutical industry was lacking in this technicality and implementation of highly regulated specifications. To this respect, we have stated some of the PAT tools, including NIR, Raman and Terahertz spectroscopy, as they will transfer to the futuristic prospects of analyzing the drug product with non-destructive, improved process understanding, real-time monitoring, and enhanced data integrity. This review article emphasizes the importance of PAT technology with different monitoring processes with their historical background and regulatory framework. Special attention was given to strategies, challenges, opportunities, and the compatibility of PAT tools with data fusion. Further, this will give a high-priority disciplinary scientific topic to Pharma 4.0. Process (computing) ; Biochemical engineering ; Process analytical technology ; Computer science ; Systematic process ; Management science ; Process engineering ; Engineering ; Work in process ; Operations management Spectroscopy and Chemometric Analyses ; Fault Detection and Control Systems ; Advanced Statistical Process Monitoring
Authors: Baoliang Peng | Lingfang Yuan | Xianqiong Tang | Yao Wang | Yingying Li | Weidong Liu | Yong Pei
Source: RSC Advances (article, 2024-01-01)
Field: Chemistry — Analytical Chemistry

Molecular dynamics simulations of aggregation and viscosity properties of model asphaltene molecules containing a polycyclic hydrocarbon nucleus with toluene additive under shear interactions Reducing the viscosity of heavy oil is beneficial to the process of oil recovery, so it is of great significance to explore the influence of different factors on the viscosity of heavy oil. In this study, molecular dynamics (MD) simulations were carried out to study the viscosity properties of 15 structurally homologous model polycyclic molecules under shear conditions and with a toluene additive with different concentrations. Over 50 sets of simulation systems were constructed and simulated in this work. The molecular structure effect including the phenyl ring arrangements, alkyl side chain decorations, and heteroatoms, as well as the solvent effect such as the concentration of the toluene additive was comprehensively studied. It was found that under the shear conditions, the more branched the benzene ring in the polycyclic hydrocarbon nucleus, the greater the molecular steric hindrance generated, resulting in higher viscosity compared to O-shaped polycyclic hydrocarbon nucleus molecules. The introduction of alkyl side chains and heteroatoms leads to increased intermolecular interactions and more face-to-face stacking configurations, resulting in an increase in viscosity. However, in comparison, the heteroatoms effect is more pronounced in intermolecular interactions and increases in viscosity. Molecular trajectory analysis further indicates the molecular aggregates undergo continuous fracture and recombination under shear interaction, which is related to the trend of changes in viscosity properties. The current research provides new atomic-level insights into the molecular motion of heavy oil components under shear interaction in the presence of a toluene additive. Toluene ; Asphaltene ; Hydrocarbon ; Chemistry ; Shear viscosity ; Molecule ; Viscosity ; Molecular dynamics ; Polycyclic aromatic hydrocarbon ; Chemical physics ; Computational chemistry ; Thermodynamics ; Organic chemistry ; Physics Petroleum Processing and Analysis ; Enhanced Oil Recovery Techniques ; Hydrocarbon exploration and reservoir analysis
Authors: Jihan Wang | Mengju Xue | Ya Hu | Jingwen Li | Zhenzhen Li | Yangyang Wang
Source: Biomolecules (article, 2024-05-04)
Field: Chemistry — Spectroscopy

Proteomic Insights into Osteoporosis: Unraveling Diagnostic Markers of and Therapeutic Targets for the Metabolic Bone Disease Osteoporosis (OP), a prevalent skeletal disorder characterized by compromised bone strength and increased susceptibility to fractures, poses a significant public health concern. This review aims to provide a comprehensive analysis of the current state of research in the field, focusing on the application of proteomic techniques to elucidate diagnostic markers and therapeutic targets for OP. The integration of cutting-edge proteomic technologies has enabled the identification and quantification of proteins associated with bone metabolism, leading to a deeper understanding of the molecular mechanisms underlying OP. In this review, we systematically examine recent advancements in proteomic studies related to OP, emphasizing the identification of potential biomarkers for OP diagnosis and the discovery of novel therapeutic targets. Additionally, we discuss the challenges and future directions in the field, highlighting the potential impact of proteomic research in transforming the landscape of OP diagnosis and treatment. Proteomics ; Osteoporosis ; Identification (biology) ; Disease ; Computational biology ; Bioinformatics ; Bone remodeling ; Medicine ; Bone disease ; Biology ; Pathology ; Internal medicine ; Genetics ; Gene Advanced Proteomics Techniques and Applications ; Bone Metabolism and Diseases ; Alkaline Phosphatase Research Studies
Authors: Thomas Head | Ryland T. Giebelhaus | Seo Lin Nam | A. Paulina de la Mata | James J. Harynuk | Paul R. Shipley
Source: Phytochemical Analysis (article, 2024-03-23)
Field: Chemistry — Analytical Chemistry

Discriminating extra virgin olive oils from common edible oils: Comparable performance of PLS‐DA models trained on low‐field and high‐field <sup>1</sup> H NMR data We demonstrate that PLS-DA models trained on low-field NMR spectra are highly predictive when classifying EVOOs from other oils and perform comparably to those trained on high-field spectra. We demonstrated that variance was primarily driven by regions of the spectra arising from olefinic protons and ester protons from unsaturated fatty acids in models derived from data at both field strengths. Chemistry ; Olive oil ; Partial least squares regression ; Olea ; NMR spectra database ; Proton NMR ; Edible oil ; Adulterant ; Chemometrics ; Pulp and paper industry ; Food science ; Chromatography ; Spectral line ; Machine learning ; Botany ; Organic chemistry ; Computer science Spectroscopy and Chemometric Analyses ; Metabolomics and Mass Spectrometry Studies ; Identification and Quantification in Food
Authors: Zongkai Peng | Nagib Ahsan | Zhibo Yang
Source: Journal of Proteome Research (article, 2024-06-22)
Field: Chemistry — Spectroscopy

Proteomics Analysis of Interactions between Drug-Resistant and Drug-Sensitive Cancer Cells: Comparative Studies of Monoculture and Coculture Cell Systems Cell-cell interactions, which allow cells to communicate with each other through molecules in their microenvironment, are critical for the growth, health, and functions of cells. Previous studies show that drug-resistant cells can interact with drug-sensitive cells to elevate their drug resistance level, which is partially responsible for cancer recurrence. Studying protein targets and pathways involved in cell-cell communication provides essential information for fundamental cell biology studies and therapeutics of human diseases. In the current studies, we performed direct coculture and indirect coculture of drug-resistant and drug-sensitive cell lines, aiming to investigate intracellular proteins responsible for cell communication. Comparative studies were carried out using monoculture cells. Shotgun bottom-up proteomics results indicate that the P53 signaling pathway has a strong association with drug resistance mechanisms, and multiple TP53-related proteins were upregulated in both direct and indirect coculture systems. In addition, cell-cell communication pathways, including the phagosome and the HIF-signaling pathway, contribute to both direct and indirect coculture systems. Consequently, AK3 and H3-3A proteins were identified as potential targets for cell-cell interactions that are relevant to drug resistance mechanisms. We propose that the P53 signaling pathway, in which mitochondrial proteins play an important role, is responsible for inducing drug resistance through communication between drug-resistant and drug-sensitive cancer cells. Drug ; Proteomics ; Cancer drugs ; Computational biology ; Drug resistance ; Cancer cell ; Cancer ; Biology ; Chemistry ; Pharmacology ; Biochemistry ; Genetics ; Gene Advanced Proteomics Techniques and Applications ; Cancer Research and Treatments ; Cancer Cells and Metastasis
Authors: Sk. Mashfiqur Rahman | S. Gautam | H. Vahedi Tafreshi | Behnam Pourdeyhimi
Source: Journal of Applied Physics (article, 2024-01-03)
Field: Materials Science — Biomaterials

The role of 3D electrostatic field in modeling the electrospinning process Electrospinning is a cost-effective but very intricate method of producing polymeric nanofibers at room temperature. Unfortunately however, it is extremely difficult to predict the diameter or other properties of the fibers produced via electrospinning a prior. In this paper, we present a new approach to simulate fiber formation during electrospinning. Our work builds on the mathematical framework that was originally developed by Reneker and Yarin in 2000. Our approach incorporates the 3D electrostatic field that surrounds the fiber in a Lagrangian discrete particle tracking algorithm that tracks the trajectory of the fiber in air and predicts its deposition velocity and diameter. We investigate the effects of electrostatic field spatial variation on fiber electrospinning and compare our results with those obtained using a constant electrostatic field, the traditional approach, and with experiments (conducted using polyurethane). We considered three different electrospinning configurations of single-needle-plate-collector, single-needle-drum-collector, and two-needles-drum-collector to investigate how different electrostatic fields impact fiber formation. The computational model developed in this work helps to advance the current state of the art in modeling the electrospinning process. Electrospinning ; Nanofiber ; Materials science ; Fiber ; Drum ; Electrostatics ; Work (physics) ; Nanotechnology ; Composite material ; Mechanics ; Mechanical engineering ; Polymer ; Physics ; Engineering Electrospun Nanofibers in Biomedical Applications ; Advanced Sensor and Energy Harvesting Materials ; Surface Modification and Superhydrophobicity
Authors: Younes Errouas | Ilyass El Kadmiri | Youssef Ben-Ali | Abdelaziz Ouariach | Driss Bria
Source: Progress In Electromagnetics Research M (article, 2024-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Metamaterials Photonic Filter Based on Electromagnetically Induced Transparency Resonance In this paper, we give an analytical demonstration of electromagnetic induced transparency (EIT) resonance by a simple photonic device consisting of two grafted resonators (metamaterials of type Epsilon Negative Gauchy (ENG)) of lengths d2 and d3. Then, we study theoretically the transmission spectrum and the dispersion relation of periodic photonic comb-like waveguides system built of periodic segments of length d1 (of right-handed material). The electrical permittivity, , of the two asymmetric resonators with lengths d2 and d3, depends on the frequency of the incident waves (ENG material). The presence of geometrical (ENG resonators) defects inside the perfect structure creates the defect modes inside the band gaps. Consequently, we demonstrate the existence of two filtered frequencies. This structure can be used as a new photonic filter in the microwave range with an important quality factor and a high transmission rate. Electromagnetically induced transparency ; Metamaterial ; Resonance (particle physics) ; Photonics ; Transparency (behavior) ; Optics ; Photonic metamaterial ; Filter (signal processing) ; Optoelectronics ; Physics ; Computer science ; Engineering ; Atomic physics ; Electrical engineering Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Plasmonic and Surface Plasmon Research
Authors: Ana R. Teixeira | Sílvia Afonso | Nuno Jorge | Ivo Oliveira | Berta Gonçalves | José A. Peres | Marco S. Lucas
Source: Water (article, 2024-05-26)
Field: Chemistry — Organic Chemistry

Valorization of Cherry By-Products as Coagulant/Flocculants Combined with Bentonite Clay for Olive Mill Wastewater Treatment In this study, two by-products resulting from the processing of cherry (stems and pits) were used as natural coagulants to promote the valorization of these wastes and treat olive mill wastewater (OMW). The efficacy of the plant-based coagulants (PBCs) in the coagulation–flocculation–decantation process (CFD) was evaluated through the removal of turbidity, total suspended solids (TSS), total polyphenols (TPh), and dissolved organic carbon (DOC). The CFD process was demonstrated to be effective in turbidity and TSS reduction in OMW. Using cherry stems (CSs), these reductions were 65.2% of turbidity and 58.0% of TSS, while cherry pits (CPs) achieved higher reductions, 78.6% of turbidity and 68.2% of TSS. To improve the effectiveness of OMW treatment, mainly regarding the removal of TPh and DOC, the CFD process was complemented with the adsorption process (using bentonite clay). The adsorption capacity of bentonite was higher in acidic conditions (pH 3.0) and, with a dosage of 3.0 g L−1, reached 17.3 mg of DOC and 13.8 mg of TPh per gram of bentonite. Several adsorption isothermal models were assessed, and the Langmuir (r2 = 0.985), SIPS (r2 = 0.992), and Jovanovic models (r2 = 0.994) provided the best fittings. According to the optimal operational conditions defined throughout the present work, the combination of CFD and adsorption removals were as follows: (1) 98.0 and 91.3% of turbidity, (2) 80.8 and 81.2% of TSS, (3) 98.1 and 97.6% of TPh and (4) 57.9 and 62.2% of DOC, for CSs and CPs, correspondingly. Overall, the results suggest that cherry by-products can be used as low-cost natural coagulants and, when combined with another natural, abundant, and cheap material, such as bentonite clay, can be a sustainable alternative for treating OMW. Turbidity ; Bentonite ; Total suspended solids ; Flocculation ; Chemistry ; Wastewater ; Adsorption ; Pulp and paper industry ; Dissolved air flotation ; Coagulation ; Suspended solids ; Sewage treatment ; Environmental engineering ; Chemical oxygen demand ; Environmental science ; Chemical engineering ; Geology ; Organic chemistry Edible Oils Quality and Analysis ; Phosphorus and nutrient management ; Coagulation and Flocculation Studies
Authors: Shinji Saito
Source: The Journal of Chemical Physics (preprint, 2024-05-20)
Field: Materials Science — Materials Chemistry

Unraveling the dynamic slowdown in supercooled water: The role of dynamic disorder in jump motions When a liquid is rapidly cooled below its melting point without inducing crystallization, its dynamics slow down significantly without noticeable structural changes. Elucidating the origin of this slowdown has been a long-standing challenge. Here, we report a theoretical investigation into the mechanism of the dynamic slowdown in supercooled water, a ubiquitous yet extraordinary substance characterized by various anomalous properties arising from local density fluctuations. Using molecular dynamics simulations, we found that the jump dynamics, which are elementary structural change processes, deviate from Poisson statistics with decreasing temperature. This deviation is attributed to slow variables competing with the jump motions, i.e., dynamic disorder. The present analysis of the dynamic disorder showed that the primary slow variable is the displacement of the fourth nearest oxygen atom of a jumping molecule, which occurs in an environment created by the fluctuations of molecules outside the first hydration shell. As the temperature decreases, the jump dynamics become slow and intermittent. These intermittent dynamics are attributed to the prolonged trapping of jumping molecules within extended and stable low-density domains. As the temperature continues to decrease, the number of slow variables increases due to the increased cooperative motions. Consequently, the jump dynamics proceed in a higher-dimensional space consisting of multiple slow variables, becoming slower and more intermittent. It is then conceivable that with further decreasing temperature, the slowing and intermittency of the jump dynamics intensify, eventually culminating in a glass transition. Slowdown ; Jump ; Supercooling ; Jumping ; Intermittency ; Dynamics (music) ; Molecular dynamics ; Chemical physics ; Statistical physics ; Physics ; Thermodynamics ; Quantum mechanics ; Geology Material Dynamics and Properties ; Spectroscopy and Quantum Chemical Studies ; Theoretical and Computational Physics
Authors: Yakun Zhang | Mengxin Guan | Libo Wang | Xiahua Cui | Tingting Li | Fu Zhang
Source: Agronomy (article, 2024-04-12)
Field: Chemistry — Analytical Chemistry

In Situ Nondestructive Detection of Nitrogen Content in Soybean Leaves Based on Hyperspectral Imaging Technology In this paper, hyperspectral imaging technology, combined with chemometrics methods, was used to detect the nitrogen content of soybean leaves, and to achieve the rapid, non-destructive and in situ detection of the nitrogen content in soybean leaves. Soybean leaves under different fertilization treatments were used as the research object, and the hyperspectral imaging data and the corresponding nitrogen content data of soybean leaves at different growth stages were obtained. Seven spectral preprocessing methods, such as Savitzky–Golay smoothing (SG), first derivative (1-Der), and direct orthogonal signal correction (DOSC), were used to establish the quantitative prediction models for soybean leaf nitrogen content, and the quantitative prediction models of different spectral preprocessing methods for soybean leaf nitrogen content were analyzed and compared. On this basis, successive projections algorithm (SPA), genetic algorithm (GA) and random frog (RF) were employed to select the characteristic wavelengths and compress the spectral data. The results showed the following: (1) The full-spectrum prediction model of soybean leaf nitrogen content based on DOSC pretreatment was the best. (2) The PLS model of soybean leaf nitrogen content based on the five characteristic wavelengths had the best prediction performance. (3) The spatial distribution map of soybean leaf nitrogen content was generated in a pixel manner using the extracted five characteristic wavelengths and the DOSC-RF-PLS model. The nitrogen content level of soybean leaves can be quantified in a simple way; this provides a foundation for rapid in situ non-destructive detection and the spatial distribution difference detection of soybean leaf nitrogen. (4) The overall results illustrated that hyperspectral imaging technology was a powerful tool for the spatial prediction of the nitrogen content in soybean leaves, which provided a new method for the spatial distribution of the soybean nutrient status and the dynamic monitoring of the growth status. Hyperspectral imaging ; Content (measure theory) ; Chemometrics ; Nitrogen ; Biological system ; Imaging spectrometer ; Smoothing ; Mathematics ; Agronomy ; Chemistry ; Spectrometer ; Artificial intelligence ; Computer science ; Biology ; Chromatography ; Optics ; Statistics Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Water Quality Monitoring and Analysis
Authors: Yichao Liu | Hanchuan Chen | Gang Zhao | Fei Sun
Source: iScience (article, 2024-05-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

On-chip omnidirectional electromagnetic-thermal cloak Simultaneously guiding electromagnetic waves and heat flow at any incidence angle to smoothly bypass some electromagnetic/thermal sensitive elements is a key factor to ensure efficient communication and thermal protection for an on-chip system. In this study, an omnidirectional on-chip electromagnetic-thermal cloak is proposed. Firstly, a holey metallic plate with periodic array of subwavelength apertures is designed by optical surface transformation to realize an omnidirectional electromagnetic cloaking module for on-chip electromagnetic signal. Secondly, a two-layer ring-shaped engineered thermal structure is designed by solving Laplace equation to realize an omnidirectional thermal cloaking module for in-chip heat flow. Finally, these two cloaking modules are combined to achieve cloaking effect for both the electromagnetic waves and thermal fields simultaneously, thus protecting the build-in electromagnetic/thermal sensitive elements without disturbing the external fields. The proposed electromagnetic-thermal cloak may have potential advantage in dealing with omnidirectional electromagnetic compatibility/shielding and multi-directional thermal management/dissipation of an on-chip system. Cloak ; Omnidirectional antenna ; Electromagnetic radiation ; Thermal ; Chip ; Metamaterial ; Optics ; Physics ; Engineering physics ; Optoelectronics ; Materials science ; Computer science ; Telecommunications ; Antenna (radio) Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Advanced Optical Imaging Technologies