jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Marwa A.M.Sh. El‐Sharief | Samir Y. Abbas | Ziad Moussa | Eman W. El-Gammal | A. M. Sh. El‐Sharief
Source: Croatica Chemica Acta (article, 2018-01-01)
Field: Chemistry — Organic Chemistry

Synthesis and Evaluation of Antibacterial and Antifungal Activities of 1,3-Disubstituted-4-thioxoimidazolidin-2-one Derivatives 1,3-Disubstituted-4-thioxoimidazolidin-2-one derivatives with various substituents at N 1 and N 3 were synthesized with high yields and excellent purity by the reaction of various N-arylcyanothioformamide derivatives with isocyanate derivatives. The activity of these products as antibacterial and antifungal agents was studied to through some light on structural activity relationship. Some of synthesized compounds showed significant antibacterial and antifungal activities. Most of the imidazole derivatives possess significant antifungal activity aginst S. cerevisiae (MIC 1-10 g mL -1 ). As comparision with ketoconazole, most of the imidazole derivatives showed activity ranging from 50 % less activity to fourfold activity. Antifungal ; Chemistry ; Combinatorial chemistry ; Stereochemistry ; Microbiology ; Biology Synthesis and biological activity ; Synthesis and Reactivity of Sulfur-Containing Compounds ; Synthesis of heterocyclic compounds
Authors: Minoli Anuththara Gunasinghe | Sang Moo Kim
Source: Journal of Food Science and Technology (article, 2018-03-05)
Field: Chemistry — Inorganic Chemistry

Antioxidant and antidiabetic activities of vanadium binding proteins purified from the sea squirt Halocynthia roretzi Antioxidant ; Vanadium ; Chemistry ; Biochemistry ; Organic chemistry Vanadium and Halogenation Chemistry ; Advanced Glycation End Products research ; Vitamin K Research Studies
Authors: Philippe Schwaller | Teodoro Laino | Théophile Gaudin | Peter Bolgar | Costas Bekas | Alpha A. Lee
Source: ChemRxiv (article, 2018-11-06)
Field: Materials Science — Materials Chemistry

Molecular Transformer for Chemical Reaction Prediction and Uncertainty Estimation Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: given reactants and reagents, predict the products. Similar to other works, we treat reaction prediction as a machine translation problem between SMILES strings of reactants-reagents and the products. We show that a multi-head attention Molecular Transformer model outperforms all algorithms in the literature, achieving a top-1 accuracy above 90% on a common benchmark dataset. Our algorithm requires no handcrafted rules, and accurately predicts subtle chemical transformations. Crucially, our model can accurately estimate its own uncertainty, with an uncertainty score that is 89% accurate in terms of classifying whether a prediction is correct. Furthermore, we show that the model is able to handle inputs without reactant-reagent split and including stereochemistry, which makes our method universally applicable. Transformer ; Benchmark (surveying) ; Reagent ; Computer science ; Key (lock) ; Algorithm ; Artificial intelligence ; Machine learning ; Chemistry ; Organic chemistry ; Engineering ; Voltage Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Biomedical Text Mining and Ontologies
Authors: Mohamad Hushnie Haron | Mohd Nasir Taib | Nurlaila Ismail | Nor Azah Mohd Ali | Saıful Nizam Tajuddin
Source:  (article, 2018-08-01)
Field: Chemistry — Organic Chemistry

Statistical Analysis of Agarwood Oil Compounds based on GC-MS Data Agarwood is a resinous heartwood and Aquilaria is one of many species that grows a lot in Asia. Traditionally, the quality of agarwood oil is based on color, odor, high fixative properties and consumer perception. This quality grading is performed by trained human graders using sensory panels. Human sensory panels has limitation such as fatigue. Therefore, this study focuses on chemical compounds of Agarwood oil. Using this compounds together with artificial intelligence technique, a new grading system will be proposed. This paper discusses only on the statistical analysis of the chemical compounds. 106 compounds were acquired using GC-MS analysis. To remove insignificant compounds, missing values ratio was computed and out of 109 only 19 compounds remained. These compounds were transformed using natural logarithm to improves the distribution of data. Agarwood ; Odor ; Grading (engineering) ; Statistical analysis ; Logarithm ; Pattern recognition (psychology) ; Artificial intelligence ; Gas chromatography–mass spectrometry ; Fixative ; Computer science ; Mathematics ; Chemistry ; Chromatography ; Statistics ; Engineering ; Organic chemistry ; Mass spectrometry Wood and Agarwood Research ; Identification and Quantification in Food ; Cultural Heritage Materials Analysis
Authors: Masaki Matsumoto | Keiichi I. Nakayama
Source: Current Opinion in Biotechnology (review, 2018-03-15)
Field: Chemistry — Spectroscopy

The promise of targeted proteomics for quantitative network biology Proteomics ; Proteome ; Quantitative proteomics ; Computational biology ; Posttranslational modification ; Biology ; Informatics ; Computer science ; Bioinformatics ; Data science ; Engineering ; Biochemistry Advanced Proteomics Techniques and Applications ; Bioinformatics and Genomic Networks ; Advanced Biosensing Techniques and Applications
Authors: Mao Huijie | Hongfu Zuo | Han Wang | Yibing Yin | Xin Li
Source: Mathematical Problems in Engineering (article, 2018-12-20)
Field: Materials Science — Materials Chemistry

Debris Recognition Methods in the Lubrication System with Electrostatic Sensors The oil-line electrostatic sensor (OLS) is a developing debris monitoring sensor. Previous work has shown that electrostatic charge signals can indicate the debris by calculating the Root Mean Square (RMS) value or the correlation-based indicator, but the precision of these methods is not high. This paper further developed the more accurate methods to obtain detailed debris information. Firstly, to interpret the monitoring principle of OLS and provide the guidance for developing the debris recognition methods, this paper analyzed the possible charge sources in the lubrication system and obtained the characteristics of the OLS by establishing its mathematical model. Further, a new OLS test rig was designed and verified the correctness of the sensor’s characteristics and its mathematical model. Based on the characteristics of the sensor, two new debris recognition methods were proposed. Finally, the effects of the new debris recognition methods were verified by the practical industrial gearbox bench test. Results showed that, compared to the traditional methods, the new methods could recognize the debris effectively and provide more detailed information of the debris. Debris ; Correctness ; Lubrication ; Computer science ; Square root ; Root mean square ; Mean squared error ; Engineering ; Artificial intelligence ; Simulation ; Algorithm ; Mechanical engineering ; Mathematics ; Meteorology ; Statistics ; Physics ; Electrical engineering ; Geometry High voltage insulation and dielectric phenomena ; Non-Destructive Testing Techniques ; Power Transformer Diagnostics and Insulation
Authors: Faisal Nadeem | B. Postma | Geert Postma | Simona M. Cristescu | Julien Mandon | Frans J. M. Harren
Source: Applied Optics (article, 2018-01-03)
Field: Chemistry — Spectroscopy

Comprehensive three-dimensional ray tracing model for three-mirror cavity-enhanced spectroscopy A 3D ray tracing model is used to simulate optical reinjection in a nonresonant optical cavity, for off-axis integrated cavity output spectroscopy. The optical cavities are optimized for maximum intensity enhancement factors via a grid search and a genetic algorithm. Intensity enhancement factors up to 1400 are found for short cavities (3 cm) and up to 101 for long cavities (50 cm). The model predicts that short absorption cells can be used, having a long effective path length and a high throughput power. This opens new opportunities in the field of ultrasensitive absorption spectroscopy and allows the design of compact optical gas sensors. Optics ; Ray tracing (physics) ; Spectroscopy ; Absorption (acoustics) ; Cavity ring-down spectroscopy ; Optical path ; Optical cavity ; Optical path length ; Absorption spectroscopy ; Materials science ; Light intensity ; Intensity (physics) ; Path length ; Physics ; Optoelectronics ; Laser Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate ; Photonic and Optical Devices
Authors: Ryohto Sawada | Yuma Iwasaki | Masahiko Ishida
Source: Physical Review Materials (article, 2018-10-15)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Boosting material modeling using game tree search We demonstrate a heuristic optimization algorithm based on the game tree search for multicomponent materials design. The algorithm searches for the largest spin polarization of seven-component Heusler alloys. The algorithm can find the peaks quickly and is more robust against local optima than Bayesian optimization approaches using the expected improvement or upper confidence bound approaches. We also investigate Heusler alloys, including antisite disorder, and we show that ${[{\mathrm{Fe}}_{0.9}{\mathrm{Co}}_{0.1}]}_{2}{\mathrm{Cr}}_{0.95}{\mathrm{Mn}}_{0.05}{\mathrm{Si}}_{0.3}{\mathrm{Ge}}_{0.7}$ has the potential to be a high-spin-polarized material with robustness against antisite disorder. Robustness (evolution) ; Boosting (machine learning) ; Bayesian optimization ; Polarization (electrochemistry) ; Local optimum ; Heuristic ; Tree (set theory) ; Bayesian probability Heusler alloys: electronic and magnetic properties ; Machine Learning in Materials Science ; Magnetic properties of thin films
Authors: Ruiqing Zhou | Xiaoli Li | Yong He | Juanjuan Jin
Source: Transactions of the ASABE (article, 2018-01-01)
Field: Chemistry — Analytical Chemistry

Determination of Catechins and Caffeine Content in Tea (<i>Camellia sinensis</i> L.) Leaves at Different Positions by Fourier-Transform Infrared Spectroscopy Abstract. In new shoots, the contents and distribution of catechins and caffeine, two important bioactive chemicals in tea ( L.), strongly reflect the physiology and nutrition of tea. In this study, four primary catechin monomers and caffeine in tea leaves at different positions on three cultivars were determined by Fourier-transform infrared (FTIR) transmission spectroscopy coupled to chemometrics. A combination of interval partial least squares (iPLS), competitive adaptive reweighted sampling (CARS), and successive projections algorithm (SPA) was used to extract characteristic wavenumbers that reflected the molecular characteristics of the constituents. Furthermore, Gaussian process regression (GPR) determination models were developed for all constituents with good predictability and robustness based on the extracted wavenumbers. The coefficients of determination for the prediction sets were all approximately 0.93, which indicated the high feasibility of FTIR spectroscopy for determination of catechins and caffeine in tea leaves. This analytical method could provide quick and efficient detection of catechin monomers and caffeine in fresh tea leaves, which have great impacts on the cultivation of tea trees and the selection of raw materials for tea processing. Keywords: Caffeine, Catechin, FTIR spectroscopy, Gaussian process regression, Quantification, Tea. Caffeine ; Fourier transform infrared spectroscopy ; Theobromine ; Chemistry ; Camellia sinensis ; Chemometrics ; Partial least squares regression ; Catechin ; Chromatography ; Mathematics ; Botany ; Polyphenol ; Biology ; Biochemistry ; Statistics Spectroscopy and Chemometric Analyses ; Tea Polyphenols and Effects ; Phytochemicals and Antioxidant Activities
Authors: Robert Gmyr | Kristian Hinnenthal | Irina Kostitsyna | Fabian Kühn | Dorian Rudolph | Christian Scheideler
Source: DROPS (Schloss Dagstuhl – Leibniz Center for Informatics) (article, 2018-01-01)
Field: Materials Science — Biomaterials

Shape Recognition by a Finite Automaton Robot Motivated by the problem of shape recognition by nanoscale computing agents, we investigate the problem of detecting the geometric shape of a structure composed of hexagonal tiles by a finite-state automaton robot. In particular, in this paper we consider the question of recognizing whether the tiles are assembled into a parallelogram whose longer side has length l = f(h), for a given function f(*), where h is the length of the shorter side. To determine the computational power of the finite-state automaton robot, we identify functions that can or cannot be decided when the robot is given a certain number of pebbles. We show that the robot can decide whether l = ah+b for constant integers a and b without any pebbles, but cannot detect whether l = f(h) for any function f(x) = omega(x). For a robot with a single pebble, we present an algorithm to decide whether l = p(h) for a given polynomial p(*) of constant degree. We contrast this result by showing that, for any constant k, any function f(x) = omega(x^(6k + 2)) cannot be decided by a robot with k states and a single pebble. We further present exponential functions that can be decided using two pebbles. Finally, we present a family of functions f_n(*) such that the robot needs more than n pebbles to decide whether l = f_n(h). Parallelogram ; Robot ; Constant (computer programming) ; Finite-state machine ; Function (biology) ; Discrete mathematics ; Omega ; Exponential function ; Mathematics ; State (computer science) ; Automaton ; Combinatorics ; Computer science ; Algorithm ; Theoretical computer science ; Artificial intelligence ; Physics ; Mathematical analysis Supramolecular Self-Assembly in Materials ; semigroups and automata theory ; Diatoms and Algae Research
Authors: Richa Rani | Mayank Mayank | Pandiyan Thangarasu | Narinder Singh
Source: ACS Applied Nano Materials (article, 2018-12-11)
Field: Chemistry — Spectroscopy

Fine Tuning of Polymer-Coated Gold Nanohybrids: Sensor for the Selective Detection of Quinalphos and Device Fabrication for Water Purification Noble polymer P1 was synthesized and utilized to produce organic nanoparticles (ONPs). The ONPs were used to formulate Au@ONP nanohybrids. The Au@ONP was subsequently fine-tuned for the selective detection of quinalphos via decorating Cu2+ on its surface. The selective detection of quinalphos in an aqueous medium was achieved, and a detection limit of 2.4 nM was obtained. To validate triple-layered Cu(II)-Au@ONP for quinalphos sensing, simulated real sample analysis was done. Finally silica coating of Cu(II)-Au@ONP was utilized for solid-state quinalphos sensing and removal from contaminated water samples using its cartridge-based assembly. Quinalphos ; Detection limit ; Materials science ; Aqueous solution ; Polymer ; Nanoparticle ; Nanotechnology ; Colloidal gold ; Chromatography ; Chemistry ; Composite material ; Organic chemistry Molecular Sensors and Ion Detection ; Electrochemical Analysis and Applications ; Electrochemical sensors and biosensors
Authors: Xianwang Shen | Honghong Gong | Yang Zhou | Yucheng Zhao | Jun Lin | Mao Chen
Source: Chemical Science (article, 2018-01-01)
Field: Chemistry — Organic Chemistry

Unsymmetrical difunctionalization of cyclooctadiene under continuous flow conditions: expanding the scope of ring opening metathesis polymerization Functionalized cyclooctenes (FCOEs) are important monomers in ring-opening metathesis polymerization (ROMP). Herein, a new library of disubstituted FCOEs bearing adjacent heteroatoms were synthesized and applied in ROMP. To address the issues associated with the handling of the reactive thienyl chloride intermediate, a two-step continuous flow method has been developed to prepare 5-thio-6-chlorocyclooctene compounds from abundant cyclooctadiene starting materials. These newly synthesized FCOE monomers were subsequently polymerized through ROMP, giving rise to a range of functionalized polymers with high molecular weights. Furthermore, we demonstrated that the thermal properties of these polymers could be fine-tuned by changing the functional groups in the FCOE monomers. We expect that this functionalization-polymerization strategy will enable the preparation of a range of polymeric materials with complex structures. Scope (computer science) ; 1,5-Cyclooctadiene ; Metathesis ; Cyclooctadiene ; Ring (chemistry) ; Chemistry ; Polymerization ; Ring-opening metathesis polymerisation ; Polymer chemistry ; Organic chemistry ; Computer science ; Catalysis ; Polymer Synthetic Organic Chemistry Methods ; Innovative Microfluidic and Catalytic Techniques Innovation ; Chemical Synthesis and Analysis
Authors: Tiprawee Tongtummachat | Siripon Anantawaraskul | João B. P. Soares
Source: Macromolecular Reaction Engineering (article, 2018-05-31)
Field: Chemistry — Organic Chemistry

Dynamic Monte Carlo Simulation of Olefin Block Copolymers (OBCs) Produced via Chain‐Shuttling Polymerization: Effect of Kinetic Rate Constants on Chain Microstructure Abstract Olefin block copolymers (OBCs) are thermoplastic elastomers with unique statistical multiblock structures produced by chain‐shuttling polymerization. In this study, a dynamic Monte Carlo model is used to simulate the effect of changing chain‐shuttling ( k CS ), catalyst deactivation ( k d ), and chain transfer ( k tr ) rate constants on the microstructure of OBCs made in a semi‐batch reactor. The simulations show how each rate constant governs different aspects of the OBC chains and provide guidelines on how to fine‐tune OBC microstructure to achieve precisely designed multiblock structures. Copolymer ; Monte Carlo method ; Polymerization ; Materials science ; Reaction rate constant ; Microstructure ; Kinetic Monte Carlo ; Chain transfer ; Chain (unit) ; Olefin fiber ; Polymer chemistry ; Kinetics ; Thermodynamics ; Polymer ; Radical polymerization ; Composite material ; Physics Advanced Polymer Synthesis and Characterization ; Organometallic Complex Synthesis and Catalysis ; Polymer crystallization and properties
Authors: Achraf Noureddine | Elizabeth A. Hjelvik | Jonas G. Croissant | Paul N. Durfee | Jacob O. Agola | C. Jeffrey Brinker
Source: Journal of Sol-Gel Science and Technology (article, 2018-08-17)
Field: Materials Science — Materials Chemistry

Engineering of large-pore lipid-coated mesoporous silica nanoparticles for dual cargo delivery to cancer cells Nanocarriers ; Mesoporous silica ; Nanotechnology ; Nanoparticle ; Mesoporous material ; Coating ; Materials science ; Drug delivery ; Biomolecule ; Lipid bilayer ; Surface modification ; HeLa ; Chemistry ; Chemical engineering ; Membrane ; Organic chemistry ; Biochemistry Mesoporous Materials and Catalysis ; Nanoparticle-Based Drug Delivery ; Advanced biosensing and bioanalysis techniques
Authors: Merve Özpirin | Özgenç Ebil
Source: Thin Solid Films (article, 2018-06-20)
Field: Materials Science — Materials Chemistry

Transparent block copolymer thin films for protection of optical elements via chemical vapor deposition Materials science ; Copolymer ; Thin film ; Chemical vapor deposition ; Transmittance ; Coating ; Glycidyl methacrylate ; Substrate (aquarium) ; Methacrylate ; Acrylate ; Optical coating ; Chemical engineering ; Composite material ; Adhesion ; Polymer ; Nanotechnology ; Optoelectronics Silicone and Siloxane Chemistry ; Optical Coatings and Gratings ; Synthesis and properties of polymers
Authors: Eugenio Di Iorio | Rachele Bertolini | Stefania Bruschi | Andrea Ghiotti
Source: Procedia CIRP (article, 2018-01-01)
Field: Materials Science — Biomaterials

Design and development of an ultrasonic vibration assisted turning system for machining bioabsorbable magnesium alloys Magnesium alloys are emerging as potential candidates for degradable temporary implants thanks to their mechanical properties that are closer to those of the natural bone compared to other metals, their good biocompatibility, non-toxicity and biodegradability. However, once placed in the human body, they tend to corrode too quickly, loosening their structural stability before the end of the period of complete healing. Different techniques have been applied to magnesium alloys in order to improve their surface integrity, which is directly correlated with the corrosion resistance. In this study, an Ultrasonic Vibration Turning (UVT) system was applied to machine a biodegradable magnesium alloy. The vibrating tool was preliminary designed with Finite Element (FE) software aid, in order to identify a first model of sonotrode shape, to match the resonance frequency of a commercial transducer. Consequently, a procedure for the system fine tuning was carried out, involving the indirect measure of the system impedance. Finally, different process parameters, namely cutting speed and depth of cut, were used in order to machine the magnesium alloy, obtaining different surface textures. The obtained results suggest that the ultrasonic vibration turning can be efficiently applied to machine biodegradable magnesium-based materials for biomedical applications. Materials science ; Magnesium ; Vibration ; Biocompatibility ; Machining ; Magnesium alloy ; Corrosion ; Ultrasonic sensor ; Finite element method ; Mechanical engineering ; Metallurgy ; Natural frequency ; Composite material ; Structural engineering ; Engineering ; Acoustics Magnesium Alloys: Properties and Applications ; Titanium Alloys Microstructure and Properties ; Additive Manufacturing Materials and Processes
Authors: Yue Huang | F. Cismondi | E. Diegele | G. Federici | Alessandro Del Nevo | F. Moro | Nasr M. Ghoniem
Source: Fusion Engineering and Design (article, 2018-07-18)
Field: Materials Science — Materials Chemistry

Thermo-structural design of the European DEMO water-cooled blanket with a multiscale-multiphysics framework Multiphysics ; Blanket ; Nuclear engineering ; Materials science ; Fusion power ; Structural material ; Mechanical engineering ; Computer science ; Finite element method ; Structural engineering ; Composite material ; Plasma ; Nuclear physics ; Physics Fusion materials and technologies ; Nuclear Materials and Properties ; Nuclear reactor physics and engineering
Authors: Guanglei Li | Yu Otsuka | Takuya Matsumiya | Toshiyuki Suzuki | Jianye Li | Masashi Takahashi | Koji Yamada
Source: Materials (article, 2018-07-27)
Field: Materials Science — Materials Chemistry

A Straightforward Substitution Strategy to Tune BODIPY Dyes Spanning the Near-Infrared Region via Suzuki–Miyaura Cross-Coupling In this study, a series of new red and near-infrared (NIR) dyes derived from 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene (BODIPY) were developed by introducing thiophene and its derivatives to the 3- and 5- positions of the dichloroBODIPY core. For the first time, cyclictriol boronates and N-methyliminodiacetic acid (MIDA) boronate were used as organoboron species to couple with 3,5-dichloroBODIPY via the one-step Suzuki⁻Miyaura cross-coupling. Six kinds of thieno-expended BODIPY dyes were synthesized in acceptable yields ranging from 31% to 79%. All six dyes showed different absorption and emission wavelengths spanning a wide range (c.a. 600⁻850 nm) in the red and NIR regions with relatively high quantum yields (19⁻85%). Cellular imaging of 8-(2,6-dimethylphenyl)-re3,5-di(2-thienyl)-BODIPY (dye <b>1</b>) was conducted using bovine cumulus cells, and the fluorescence microscopy images indicated that the chromophore efficiently accumulated and was exclusively localized in the cytoplasm, suggesting it could be utilized as a subcellular probe. All six dyes were characterized using 1H-NMR and mass spectrometry. BODIPY ; Chromophore ; Fluorescence ; Thiophene ; Chemistry ; Photochemistry ; Absorption (acoustics) ; Mass spectrometry ; Suzuki reaction ; Materials science ; Organic chemistry ; Catalysis ; Chromatography ; Optics ; Physics Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics ; Molecular Sensors and Ion Detection