jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Norhan S AlSawy | Ehab F. Elkady | Eman A. Mostafa
Source: Journal of Chemometrics (article, 2023-03-14)
Field: Chemistry — Analytical Chemistry

A novel eco‐friendly methods for simultaneous determination of aspirin, clopidogrel, and atorvastatin or rosuvastatin in their fixed‐dose combination using chemometric techniques and artificial neural networks Abstract In this study, the simultaneous determination of aspirin, clopidogrel, and either atorvastatin or rosuvastatin in their fixed‐dose combination (FDC) formulations has been reported. As a straightforward substitute for employing distinct models for each component, UV spectrophotometry was applied with chemometric approaches and artificial neural networks to achieve this. Three chemometric techniques, including principal component regression (PCR), partial least‐squares (PLS), and classical least‐squares (CLS), were applied in addition to the radial basis function‐artificial neural network (RBF‐ANN). The validation of a set of laboratory‐prepared combinations of aspirin, clopidogrel, and atorvastatin in one ternary mixture and aspirin, clopidogrel, and rosuvastatin in a second ternary mixture was assessed, and the results from the use of these approaches were recorded and compared. The absorbance data matrix matching the concentration data matrix in CLS, PCR, and PLS was created using measurements of absorbances in the range of 250–280 nm at intervals of 0.2 nm in their zero‐order spectra. Then, in order to forecast the unknown concentrations, calibration or regression was created utilizing the concentration and absorbance data matrices. Using RBF‐ANN for the simultaneous determination of aspirin, clopidogrel, and atorvastatin or rosuvastatin in their formulations was achieved by providing the input layer with 151 neurons; there are 2 hidden layers and 3 output neurons were obtained. The green profile of the developed methods has been assessed and compared with previously reported spectrophotometric methods. The suggested techniques were effectively applied to FDC dosage forms that contained the cited medications. Rosuvastatin ; Atorvastatin ; Clopidogrel ; Partial least squares regression ; Artificial neural network ; Principal component regression ; Absorbance ; Ternary operation ; Aspirin ; Matrix (chemical analysis) ; Calibration ; Chemistry ; Mathematics ; Chromatography ; Principal component analysis ; Computer science ; Artificial intelligence ; Medicine ; Pharmacology ; Statistics Analytical Methods in Pharmaceuticals ; Pesticide Residue Analysis and Safety ; Pharmaceutical Practices and Patient Outcomes
Authors: Rémi Dupuy | Jakob Filser | Clemens Richter | Tillmann Buttersack | Florian Trinter | Shirin Gholami | Robert Seidel | Christophe Nicolas | John D. Bozek | David A. Egger | Harald Oberhofer | Stephan Thürmer | U. Hergenhahn | Karsten Reuter | Bernd Winter | Hendrik Bluhm
Source: Physical Review Letters (article, 2023-04-12)
Field: Materials Science — Surfaces, Coatings and Films

Ångstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface The determination of depth profiles across interfaces is of primary importance in many scientific and technological areas. Photoemission spectroscopy is in principle well suited for this purpose, yet a quantitative implementation for investigations of liquid-vapor interfaces is hindered by the lack of understanding of electron-scattering processes in liquids. Previous studies have shown, however, that core-level photoelectron angular distributions (PADs) are altered by depth-dependent elastic electron scattering and can, thus, reveal information on the depth distribution of species across the interface. Here, we explore this concept further and show that the experimental anisotropy parameter characterizing the PAD scales linearly with the average distance of atoms along the surface normal obtained by molecular dynamics simulations. This behavior can be accounted for in the low-collision-number regime. We also show that results for different atomic species can be compared on the same length scale. We demonstrate that atoms separated by about 1 Å along the surface normal can be clearly distinguished with this method, achieving excellent depth resolution. Interface (matter) ; Materials science ; Resolution (logic) ; Chemical physics ; Analytical Chemistry (journal) ; Chromatography ; Chemistry ; Computer science ; Wetting ; Composite material Electron and X-Ray Spectroscopy Techniques ; Electronic and Structural Properties of Oxides ; Electrochemical Analysis and Applications
Authors: Guangfang Chi | Huiqun Liu
Source: Journal of materials research/Pratt's guide to venture capital sources (article, 2023-12-07)
Field: Materials Science — Materials Chemistry

Microstructure evolution and its effect on the impact toughness of the Ti-Al-V-Mo-Zr alloy tube Abstract Titanium alloys are widely used in the petrochemical industry owing to their excellent overall performance. In this study, a high-temperature solution treatment in the two-phase region was proposed, with a slow cooling rate resulting in the successful partial globularization of lamellar α microstructure, achieving an extruded Ti-Al-V-Mo-Zr alloy tube elongation increase of 69% and impact toughness increase of 51%. The kinking of lamellar α microstructure promoted its continuous globularization by increasing misorientation. Consequently, the elongation and impact toughness of Ti-Al-V-Mo-Zr alloy tubes could be greatly improved by tuning the microstructure to a mix of coarse equiaxed and lamellar α microstructures, the improved strength being attributed to the secondary α phase (α s ) obtained using the proposed method and aging. The results of this study can be expected to provide guidance for the fabrication of highly ductile titanium-alloy oil-drilling tubes. Graphical abstract Materials science ; Microstructure ; Lamellar structure ; Equiaxed crystals ; Toughness ; Alloy ; Titanium alloy ; Misorientation ; Elongation ; Metallurgy ; Phase (matter) ; Composite material ; Ultimate tensile strength Titanium Alloys Microstructure and Properties ; Hydrogen embrittlement and corrosion behaviors in metals ; Nuclear Materials and Properties
Authors: William F. Li | Gaurav Arya | Charles Roques‐Carmes | Zin Lin | Steven G. Johnson | Marin Soljačić
Source: Optics Express (article, 2023-05-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Transcending shift-invariance in the paraxial regime via end-to-end inverse design of freeform nanophotonics Traditional optical elements and conventional metasurfaces obey shift-invariance in the paraxial regime. For imaging systems obeying paraxial shift-invariance, a small shift in input angle causes a corresponding shift in the sensor image. Shift-invariance has deep implications for the design and functionality of optical devices, such as the necessity of free space between components (as in compound objectives made of several curved surfaces). We present a method for nanophotonic inverse design of compact imaging systems whose resolution is not constrained by paraxial shift-invariance. Our method is end-to-end, in that it integrates density-based full-Maxwell topology optimization with a fully iterative elastic-net reconstruction algorithm. By the design of nanophotonic structures that scatter light in a non-shift-invariant manner, our optimized nanophotonic imaging system overcomes the limitations of paraxial shift-invariance, achieving accurate, noise-robust image reconstruction beyond shift-invariant resolution. Paraxial approximation ; Nanophotonics ; Physics ; Optics ; Invariant (physics) ; Inverse problem ; Computer science ; Topology (electrical circuits) ; Mathematical analysis ; Mathematics ; Quantum mechanics ; Beam (structure) Metamaterials and Metasurfaces Applications ; Photonic Crystals and Applications ; Advanced Optical Imaging Technologies
Authors: Xinqi Huang | Yumei An | Shengye Yuan | Chen Chen | Haiyan Shan | Mingyang Zhang
Source: Frontiers in Pharmacology (review, 2023-05-05)
Field: Materials Science — Biomaterials

Silk fibroin carriers with sustained release capacity for treating neurological diseases Neurological diseases such as traumatic brain injury, cerebral ischemia, Parkinson's, and Alzheimer's disease usually occur in the central and peripheral nervous system and result in nervous dysfunction, such as cognitive impairment and motor dysfunction. Long-term clinical intervention is necessary for neurological diseases where neural stem cell transplantation has made substantial progress. However, many risks remain for cell therapy, such as puncture bleeding, postoperative infection, low transplantation success rate, and tumor formation. Sustained drug delivery, which aims to maintain the desired steady-state drug concentrations in plasma or local injection sites, is considered as a feasible option to help overcome side effects and improve the therapeutic efficiency of drugs on neurological diseases. Natural polymers such as silk fibroin have excellent biocompatibility, which can be prepared for various end-use material formats, such as microsphere, gel, coating/film, scaffold/conduit, microneedle, and enables the dynamic release of loaded drugs to achieve a desired therapeutic response. Sustained-release drug delivery systems are based on the mechanism of diffusion and degradation by altering the structures of silk fibroin and drugs, factors, and cells, which can induce nerve recovery and restore the function of the nervous system in a slow and persistent manner. Based on these desirable properties of silk fibroin as a carrier with sustained-release capacity, this paper discusses the role of various forms of silk fibroin-based drug delivery materials in treating neurological diseases in recent years. Fibroin ; SILK ; Medicine ; Chemistry ; Nanotechnology ; Materials science ; Composite material Silk-based biomaterials and applications ; Bone Tissue Engineering Materials ; Biochemical and Structural Characterization
Authors: Cristiano Lo Pò | Valentina Iacono | Stefano Boscarino | Maria Grazia Grimaldi | F. Ruffino
Source: Micromachines (article, 2023-12-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Monte Carlo Approach to the Evaluation of Nanoparticles Size Distribution from the Analysis of UV-Vis-NIR Spectra How nice would it be to obtain the size distribution of a nanoparticle dispersion fast and without electron microscope measurements? UV-Vis-NIR spectrophotometry offers a very rapid solution; however, the spectra interpretation can be very challenging and needs to take into account the size distribution of the nanoparticles and agglomeration. This work suggests a Monte Carlo method for rapid fitting UV-Vis-NIR spectra using one or two size distributions starting from a dataset of precomputed spectra based on Mie theory. The proposed algorithm is tested on copper nanoparticles produced with Pulsed Laser Ablation in Liquid and on gold nanoparticles from the literature. The fitted distribution results are comparable with Transmission Electron Microscope results and, in some cases, reflect the presence of agglomeration. Nanoparticle ; Monte Carlo method ; Spectral line ; Transmission electron microscopy ; Materials science ; Laser ablation ; Dispersion (optics) ; Economies of agglomeration ; Colloidal gold ; Analytical Chemistry (journal) ; Particle-size distribution ; Optics ; Molecular physics ; Particle size ; Nanotechnology ; Chemistry ; Laser ; Physics ; Chromatography ; Chemical engineering ; Mathematics ; Physical chemistry ; Statistics Gold and Silver Nanoparticles Synthesis and Applications ; nanoparticles nucleation surface interactions ; Laser-Ablation Synthesis of Nanoparticles
Authors: Jun Tang | Ying Guo | Jun Zhang
Source: Scientific Reports (article, 2023-02-10)
Field: Chemistry — Inorganic Chemistry

Colorimetry characteristics and color contribution of fluorescence in natural Cr-containing spinel Fluorescence plays an important role in determining the color appearance of fluorescing minerals. This paper discusses the color mechanism in the red spinel and the color effects from the light source as well as the background on the spinel color. Excitation-Emission Matrices (EEMs) fluorescence spectroscopy was utilized to characterize the fluorescence of natural Cr-doped magnesia-alumina spinel from Myanmar. EMP, LA-ICP-MS, and optical spectroscopy were applied to study the spinel's chemical compositions and color mechanism. X-Rite Ci-7800 spectrophotometer, which is useful to measure colors for fluorescing minerals, was employed to acquire color data of spinel in daylight and incandescent light. The results indicated the higher value of Cr/Fe makes pinkish-red spinel has a much stronger red fluorescence effect than dark-red spinel. The two narrow absorption bands at ~ 25,500 cm<sup>-1</sup> (with a broad absorption band at ~ 24,100 cm<sup>-1</sup>) and ~ 18,570 cm<sup>-1</sup> in the optical absorption spectrum are assigned to spin-allowed electronic d-d transitions <sup>4</sup>A<sub>2g</sub> → <sup>4</sup>T<sub>1g</sub>(F) and <sup>4</sup>A<sub>2g</sub> → <sup>4</sup>T<sub>2g</sub>(F) in Cr<sup>3+</sup> at the M site. The EEMs spectra of the pinkish-red spinels show twin emissions at 706 nm excited both by ~ 380 nm and ~ 535 nm radiations, which is the key to the bright neon red color in pinkish-red spinel. The colorimetry study suggests the strong red fluorescence produced by < 460 nm radiation contributes more than 10% lightness and chroma in pinkish-red spinel under daylight. The lightness and the chroma of the spinels grow with the decrease of the background grayscale. The differentiation of spinel colors in dark conditions is lower than that in a bright environment. Spinel ; Fluorescence ; Lightness ; Absorption (acoustics) ; Analytical Chemistry (journal) ; Red Color ; Absorption spectroscopy ; Materials science ; Spectroscopy ; Chemistry ; Optics ; Mineralogy ; Physics ; Metallurgy Pigment Synthesis and Properties ; Mineralogy and Gemology Studies ; Crystal Structures and Properties
Authors: Hend M. Nagieb | Nada S. Abdelwahab | Maha M. Abdelrahman | Hala E. Zaazaa | Nermine S. Ghoniem
Source: Scientific Reports (article, 2023-11-07)
Field: Chemistry — Analytical Chemistry

Greenness assessment of UPLC/MS/MS method for determination of two antihypertensive agents and their harmful impurities with ADME/TOX profile study Hypertension is described by the world health organization (WHO) as a serious medical problem that significantly affects the heart, brain and kidneys. It is a major cause of premature death worldwide. The present study aims to quantify the combination of captopril (CPL), hydrochlorothiazide (HCZ) and their harmful impurities; captopril disulphide (CDS), chlorothiaizde (CTZ) and salamide (SMD). In-silico study was conducted for estimation of pharmacokinetic parameters (ADMET) as well as toxicity profile of the proposed impurities. The results showed that the three impurities under investigation had poor permeability to CNS and cannot pass the blood-brain barrier (BBB), reducing the likelihood of causing side effects in the brain. On the other hand, all studied impurities were found to be hepatotoxic. In consequence, a highly sensitive and green ultra-performance liquid chromatography- tandem mass spectrometric (UPLC/MS/MS) method was developed and validated for separation of the cited drugs in the presence of their harmful impurities; methanol and 0.1% formic acid (90:10, v/v) mixture was used as a mobile phase, eluted at a constant flow rate of 0.7 mL/min at room temperature. Detection was adopted using a tandem mass spectrometer in a positive mode only for CPL and negative mode for HCZ, CDS, CTZ and SMD. Separation was performed within 1 min. Calibration graphs were found to be linear in the ranges of (50.0-500.0 ng mL<sup>-1</sup>), (20.0-500.0 ng mL<sup>-1</sup>), (10.0-250.0 ng mL<sup>-1</sup>), (5.0-250.0 ng mL<sup>-1</sup>) and (20.0-400.0 ng mL<sup>-1</sup>) corresponding to CPL, HCZ, CDS, CTZ and SMD, respectively. Additionally, comparative study of greenness profile was established for the proposed and reported methods using five green metric tools. The proposed method was found to be greener than the reported HPLC method. The developed (UPLC/MS/MS) method was validated according to (ICH) guidelines and it was found to has greater sensitivity, shorter analysis time and lower environmental impact compared to the reported methods. Chromatography ; Captopril ; Formic acid ; Chemistry ; Hydrochlorothiazide ; ADME ; Impurity ; Liquid chromatography–mass spectrometry ; Pharmacokinetics ; Mass spectrometry ; Tandem mass spectrometry ; Selected reaction monitoring ; Analyte ; Pharmacology ; Blood pressure ; Medicine ; Internal medicine Analytical Methods in Pharmaceuticals ; Computational Drug Discovery Methods ; Electrochemical Analysis and Applications
Authors: Haja Syed Hussain | M.J.M. Ridzuan | M.S. Abdul Majid | S.M. Sapuan | Ferriawan Yudhanto | Aris Widyo Nugroho | M F H Rani
Source: Polymer Composites (article, 2023-09-12)
Field: Materials Science — Polymers and Plastics

Friction and wear characteristics of Furcraea foetida fiber‐reinforced epoxy composites Abstract In the current study, the friction and wear properties of Furcraea foetida fiber‐reinforced epoxy composites were investigated. This study evaluated the effect of Furcraea foetida fiber content on the tribological behavior of composites. A water‐retting method was employed to extract the fibers, and resin transfer molding was used to fabricate the composites. The frictional force, coefficient of friction (COF), and wear rate were measured under dry test conditions and various applied loads (80, 100, 120, and 140 N). Microstructural analysis was conducted using scanning electron microscopy to investigate the surface morphology and wear mechanisms of the composites. The results revealed that the composite with 50 vol% of fibers exhibits the lowest frictional force and COF in both normal and parallel orientations with overall average COF of 0.43 in normal orientation and 0.42 in parallel orientation. Moreover, the composite with 60 vol% demonstrates the best wear resistance with an overall average specific wear rate of 2.1982 × in normal orientation and 4.3478 × () in parallel orientation. Overall, this study provides valuable insights into the tribological behavior of Furcraea foetida fiber‐reinforced epoxy composites and identifies the optimal volume fractions for improved friction and wear performance. Highlights Higher vol% yields denser composites with minimized voids. Normal fiber orientation shows maximum SWR of 10.0614 × () . Optimal frictional force and COF in 50 vol% composite. Enhanced wear resistance observed in 60 vol% composite. Higher vol% increases interfacial bonding and wear resistance in composites. Materials science ; Composite material ; Tribology ; Epoxy ; Composite number ; Scanning electron microscope ; Fiber ; Molding (decorative) ; Retting ; Wear resistance ; Friction coefficient ; Coefficient of friction Natural Fiber Reinforced Composites ; Tribology and Wear Analysis ; Polymer Nanocomposites and Properties
Authors: Rua M. Mukhtar | Nihal Abdelmoniem | Hisham A. Elrufaie | Alaa Edris | Hiba Ghaboosh | Mohanad A. Mahgoub | Elrashied A. E. Garelnabi | Wadah Osman | Asmaa E. Sherif | Ahmed Ashour | Kholoud F. Ghazawi | Waad A. Samman | Aisha Alhaddad | Rawan Bafail | Sabrin R. M. Ibrahim | Gamal A. Mohamed | Abdulrahim A. Alzain
Source: Frontiers in Chemistry (article, 2023-06-07)
Field: Chemistry — Organic Chemistry

Unlocking the potential of approved drugs for the allosteric inhibition of tropomyosin-receptor kinase A using molecular docking and molecular dynamics studies Tropomyosin-receptor kinase A (TrkA) is the primary isoform among the tropomyosin-receptor kinases that have been associated with human cancer development, contributing to approximately 7.4% of all cancer cases. TrkA represents an attractive target for cancer treatment; however, currently available TrkA inhibitors face limitations in terms of resistance development and potential toxicity. Hence, the objective of this study was to identify new allosteric-approved inhibitors of TrkA that can overcome these challenges and be employed in cancer therapy. To achieve this goal, a screening of 9,923 drugs from the ChEMBL database was conducted to assess their repurposing potential using molecular docking. The top 49 drug candidates, exhibiting the highest docking scores (-11.569 to -7.962 kcal/mol), underwent MM-GBSA calculations to evaluate their binding energies. Delanzomib and tibalosin, the top two drugs with docking scores of -10.643 and -10.184 kcal/mol, respectively, along with MM-GBSA dG bind values of -67.96 and -50.54 kcal/mol, were subjected to 200 ns molecular dynamic simulations, confirming their stable interactions with TrkA. Based on these findings, we recommend further experimental evaluation of delanzomib and tibalosin to determine their potential as allosteric inhibitors of TrkA. These drugs have the potential to provide more effective and less toxic therapeutic alternatives. The approach employed in this study, which involves repurposing drugs through molecular docking and molecular dynamics, serves as a valuable tool for identifying novel drug candidates with distinct therapeutic uses. This methodology can contribute to reducing the attrition rate and expediting the process of drug discovery. Allosteric regulation ; Docking (animal) ; Molecular dynamics ; Chemistry ; Repurposing ; Drug repositioning ; Pharmacology ; Pharmacophore ; Virtual screening ; Tropomyosin receptor kinase A ; Kinase ; Computational biology ; Drug ; Biochemistry ; Receptor ; Medicine ; Biology ; Computational chemistry Synthesis and biological activity ; Computational Drug Discovery Methods ; Quinazolinone synthesis and applications
Authors: Daniela Klaproth-Andrade | Johannes Hingerl | Nicholas H. Smith | Jakob Träuble | Mathias Wilhelm | Julien Gagneur
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-01-06)
Field: Chemistry — Spectroscopy

Deep learning-driven fragment ion series classification enables highly precise and sensitive de novo peptide sequencing ABSTRACT Unlike for DNA and RNA, accurate and high-throughput sequencing methods for proteins are lacking, hindering the utility of proteomics in applications where the sequences are unknown including variant calling, neoepitope identification, and metaproteomics. We introduce Spectralis, a new de novo peptide sequencing method for tandem mass spectrometry. Spectralis leverages several innovations including a new convolutional neural network layer connecting peaks in spectra spaced by amino acid masses, proposing fragment ion series classification as a pivotal task for de novo peptide sequencing, and a new peptide-spectrum confidence score. On spectra for which database search provided a ground truth, Spectralis surpassed 40% sensitivity at 90% precision, nearly doubling state-of-the-art sensitivity. Application to unidentified spectra confirmed its superiority and showcased its applicability to variant calling. Altogether, these algorithmic innovations and the substantial sensitivity increase in the high-precision range constitute an important step toward broadly applicable peptide sequencing. DNA sequencing ; Computational biology ; Peptide ; Proteogenomics ; Fragment (logic) ; Identification (biology) ; Tandem mass spectrometry ; Convolutional neural network ; Computer science ; Biology ; Chemistry ; Artificial intelligence ; Mass spectrometry ; Genetics ; Genomics ; Genome ; Biochemistry ; Algorithm ; DNA ; Chromatography ; Gene Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Genomics and Phylogenetic Studies