jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zhaohui Lu | Ruitao Lu | Yu Chen | Kai Fu | Junxing Song | Linlin Xie | Rui Zhai | Zhi Gang Wang | Chengquan Yang | Lingfei Xu
Source: Foods (article, 2022-04-08)
Field: Chemistry — Analytical Chemistry

Nondestructive Testing of Pear Based on Fourier Near-Infrared Spectroscopy Fourier transform near-infrared (FT-NIR) spectroscopy is a nondestructive, rapid, real-time analysis of technical detection methods with an important reference value for producers and consumers. In this study, the feasibility of using FT-NIR spectroscopy for the rapid quantitative analysis and qualitative analysis of 'Zaosu' and 'Dangshansuli' pears is explored. The quantitative model was established by partial least squares (PLS) regression combined with cross-validation based on the spectral data of 340 pear fresh fruits and synchronized with the reference values determined by conventional assays. Furthermore, NIR spectroscopy combined with cluster analysis was used to identify varieties of 'Zaosu' and 'Dangshansuli'. As a result, the model developed using FT-NIR spectroscopy gave the best results for the prediction models of soluble solid content (SSC) and titratable acidity (TA) of 'Dangshansuli' (residual prediction deviation, RPD: 3.272 and 2.239), which were better than those developed for 'Zaosu' SSC and TA modeling (RPD: 1.407 and 1.471). The results also showed that the variety identification of 'Zaosu' and 'Dangshansuli' could be carried out based on FT-NIR spectroscopy, and the discrimination accuracy was 100%. Overall, FT-NIR spectroscopy is a good tool for rapid and nondestructive analysis of the internal quality and variety identification of fresh pears. Partial least squares regression ; PEAR ; Near-infrared spectroscopy ; Spectroscopy ; Chemometrics ; Analytical Chemistry (journal) ; Fourier transform infrared spectroscopy ; Infrared spectroscopy ; Fourier transform spectroscopy ; Residual ; Materials science ; Chemistry ; Biological system ; Mathematics ; Optics ; Chromatography ; Computer science ; Algorithm ; Statistics ; Physics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Essential Oils and Antimicrobial Activity
Authors: Abeer El Shahawy | Mahmoud F. Mubarak | Merna El Shafie | Hesham Abdulla
Source: RSC Advances (article, 2022-01-01)
Field: Chemistry — Organic Chemistry

Fe(<scp>iii</scp>) and Cr(<scp>vi</scp>) ions' removal using AgNPs/GO/chitosan nanocomposite as an adsorbent for wastewater treatment Heavy metal ions in water refer to significant risks to the biological system due to their high toxicity. Therefore, the decontamination of water polluted by heavy metal ions attracts significant interest of researchers. Adsorption by nanomaterials has been a widely used technique for removing heavy metal ions from water. Chitosan was extracted from shrimp shellfish and mixed with laboratory-prepared AgNPs/GO in the ratio of 3 : 1. A series of tests evaluates the best condition of pH, amount of adsorbent, retention time, stirring speed, temp, and initial concentration. The research was conducted under various conditions. Langmuir, Freundlich, Tempkin, and Dubinin-Radushkevich isotherms were also tested. Also, the column adsorption experiment was carried out on industrial wastewater at different flow rates and column bed heights. The optimal values of the contact time, pH, and adsorbent dose of Cr(vi) were found to be 80 min, 4, and 0.1 g 100 mL<sup>-1</sup>, respectively, at room temperature (30 °C), agitation at 150 rpm, and initial concentration of 50 ppm. On the other hand, the optimal value of contact time, pH, and adsorbent dose of Fe(iii) were found to be 30 min, 6, and 0.02 g 100 mL<sup>-1</sup>, respectively, at room temp (30 °C) with a stirring speed of 250 rpm and an initial concentration of 40 ppm. For Cr(vi) and Fe(iii), equilibrium studies show that the data fit the Freundlich isotherm well (correlation coefficient, <i>R</i> <sup>2</sup> = 0.98) (III). A link between the pseudo-second order active model and data fitting the pseudo-first order active models were made. Within the intraparticle diffusion model, there are four stages that the mechanism must go through before it is at equilibrium. The adsorbent was tested in an industrial adsorbent column. This test proves that the nanocomposite's adsorption capacity can be restored by washing it with 0.1 M HCl, as shown by the periodicity test. After four cycles, the amount of Cr(vi) adsorbed on AgNPs/GO/chitosan was just 20%, which is insufficient for further adsorption experiments. Cr(vi) removal rates (%R) decreased slightly. Chitosan ; Adsorption ; Nanocomposite ; Chemistry ; Chemical engineering ; Nanoparticle ; Ion ; Nuclear chemistry ; Biochemistry ; Organic chemistry ; Engineering Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Advanced Nanomaterials in Catalysis
Authors: Timothy G. Carroll | David E. Ryan | Jeremy D. Erickson | R. Morris Bullock | Ba L. Tran
Source: Journal of the American Chemical Society (article, 2022-07-19)
Field: Chemistry — Inorganic Chemistry

Isolation of a Cu–H Monomer Enabled by Remote Steric Substitution of a <i>N</i>-Heterocyclic Carbene Ligand: Stoichiometric Insertion and Catalytic Hydroboration of Internal Alkenes Transient Cu-H monomers have long been invoked in the mechanisms of substrate insertion in Cu-H catalysis. Their role from Cu-H aggregates has been mostly inferred since ligands to stabilize these monomeric intermediates for systematic studies remain limited. Within the last decade, new sterically demanding <i>N</i>-heterocyclic carbene (NHC) ligands have led to isolable Cu-H dimers and, in some cases, spectroscopic characterization of Cu-H monomers in solution. We report an NHC ligand, IPr*R, containing <i>para</i> R groups of CHPh<sub>2</sub> and CPh<sub>3</sub> on the ligand periphery for the isolation of a Cu-H monomer for insertion of internal alkenes. This reactivity has not been reported for (NHC)CuH complexes despite their common application in Cu-H-catalyzed hydrofunctionalization. Changing from CHPh<sub>2</sub> to CPh<sub>3</sub> impacts the relative concentration of Cu-H monomers, rate of alkene insertion, and reaction of a trisubstituted internal alkene. Specifically, for R = CPh<sub>3</sub>, monomeric (IPr*CPh<sub>3</sub>)CuH was isolated and provided >95% monomer (10 mM in C<sub>6</sub>D<sub>6</sub>). In contrast, for R = CHPh<sub>2</sub>, solutions of [(IPr*CHPh<sub>2</sub>)CuH]<sub>2</sub> are 80% dimer and 20% (IPr*CHPh<sub>2</sub>)CuH monomer at 25 °C based on <sup>1</sup>H, <sup>13</sup>C, and <sup>1</sup>H-<sup>13</sup>C HMBC NMR spectroscopy. Quantitative <sup>1</sup>H NMR kinetic studies on cyclopentene insertion into Cu-H complexes to form the corresponding Cu-cyclopentyl complexes demonstrate a strong dependence on the rate of insertion and concentration of the Cu-H monomer. Only (IPr*CPh<sub>3</sub>)CuH, which has a high monomer concentration, underwent regioselective insertion of a trisubstituted internal alkene, 1-methylcyclopentene, to give (IPr*CPh<sub>3</sub>)Cu(2-methylcyclopentyl), which has been crystallographically characterized. We also demonstrated that (IPr*CPh<sub>3</sub>)CuH catalyzes the hydroboration of cyclopentene and methylcyclopentene with pinacolborane. Chemistry ; Monomer ; Alkene ; Steric effects ; Ligand (biochemistry) ; Carbene ; Dimer ; Insertion reaction ; Migratory insertion ; Medicinal chemistry ; Hydroboration ; Reactivity (psychology) ; Cyclopentene ; Stereochemistry ; Catalysis ; Photochemistry ; Organic chemistry ; Polymer Asymmetric Hydrogenation and Catalysis ; Catalytic Cross-Coupling Reactions ; Catalytic C–H Functionalization Methods
Authors: Divya Chouhan | Ankita Dutta | Anoop Kumar | Palash Mandal | Chandrani Choudhuri
Source: Scientific Reports (article, 2022-08-25)
Field: Materials Science — Biomaterials

Application of nickel chitosan nanoconjugate as an antifungal agent for combating Fusarium rot of wheat Agro-researchers are endlessly trying to derive a potential biomolecule having antifungal properties in order to replace the application of synthetic fungicides on agricultural fields. Rot disease often caused by Fusarium solani made severe loss of wheat crops every year. Chitosan and its metallic nano-derivatives hold a broad-spectrum antifungal property. Our interdisciplinary study deals with the application of nickel chitosan nanoconjugate (NiCNC) against Fusarium rot of wheat, in comparison with chitosan nanoparticles (CNPs) and commercial fungicide Mancozeb. CNPs and NiCNC were characterized on the basis of UV-Vis spectrophotometry, HR-TEM, FESEM, EDXS and FT-IR. Both CNPs and NiCNC were found effective against the fungal growth, of which NiCNC at 0.04 mg/mL showed complete termination of F. solani grown in suitable medium. Ultrastructural analysis of F. solani conidia treated with NiCNC revealed pronounced damages and disruption of the membrane surface. Fluorescence microscopic study revealed generation of oxidative stress in the fungal system upon NiCNC exposure. Moreover, NiCNC showed reduction in rot disease incidence by 83.33% of wheat seedlings which was further confirmed through the observation of anatomical sections of the stem. NiCNC application helps the seedling to overcome the adverse effect of pathogen, which was evaluated through stress indices attributes. Fungicide ; Fusarium ; Chitosan ; Fusarium solani ; Mancozeb ; Antifungal ; Horticulture ; Conidium ; Chemistry ; Biotechnology ; Biology ; Food science ; Microbiology ; Biochemistry Nanocomposite Films for Food Packaging ; Plant Pathogens and Fungal Diseases ; Plant Disease Management Techniques
Authors: Joseph Hawadak | Loick Pradel Kojom Foko | Veena Pande | Vineeta Singh
Source: Artificial Cells Nanomedicine and Biotechnology (article, 2022-10-10)
Field: Materials Science — Materials Chemistry

In vitro antiplasmodial activity, hemocompatibility and temporal stability of <i>Azadirachta indica</i> silver nanoparticles Recently green nanotechnology has gained great interest as a promising tool for drug discovery. In the present study, we synthesized and characterized silver nanoparticles (AgNPs) using <i>Azadirachta indica</i> (AI) and evaluated their hemocompatibility and effect against <i>Plasmodium falciparum</i> strains. AI leaves and barks were used for aqueous extracts (AIL and AIB) and AgNPs synthesis. AgNPs were characterized using spectroscopic, diffraction, electron microscopic and electrostatic techniques. Anti-plasmodial and haemolytic activity were assessed following the SYBR Green I fluorescence assay and Miki <i>et al.</i> protocol, respectively. The normalized fluorescence counts were plotted against the log-transformed drug concentration and half-maximal inhibitory concentration (IC<sub>50</sub>) determined by analyzing the dose-response curves. AgNPs were stored for 120 days at room temperature-RT, +4 °C and -20 °C and subsequently their stability was evaluated by spectroscopy. Both NPs were predominantly spheroidal, crystalline in nature, stable, well dispersed with mean size of 13.01 nm for AIL-NPs and 19.30 nm for AIB-NPs and exhibited good antiplasmodial activity against 3D7 and RKL9 <i>P. falciparum</i> strains with IC<sub>50</sub> of 9.27 µg/mL and 11.14 µg/mL for AIL-NPs, 8.10 µg/mL and 7.87 µg/mL for AIB-NPs, respectively. <i>A. indica</i> contain bioactive phyto-compounds indicating great potential for anti-malarial drug development through green nanotechnology. The AgNPs were structurally stable after 120 days but antiplasmodial activity was considerably affected. A significant haemolytic activity (>25%) was observed with AIL- and AIB-AgNPs at concentrations ≥125 µg/mL. Azadirachta ; Silver nanoparticle ; Nuclear chemistry ; Plasmodium falciparum ; IC50 ; Nanoparticle ; Fluorescence ; Chemistry ; In vitro ; Nanotechnology ; Materials science ; Traditional medicine ; Biology ; Biochemistry ; Malaria ; Medicine Nanoparticles: synthesis and applications ; Moringa oleifera research and applications ; Diverse Scientific Research Studies
Authors: Danilo M. Lustosa | Anat Milo
Source: ACS Catalysis (article, 2022-06-17)
Field: Materials Science — Materials Chemistry

Mechanistic Inference from Statistical Models at Different Data-Size Regimes The chemical sciences are witnessing an influx of statistics into the catalysis literature. These developments are propelled by modern technological advancements that are leading to fast and reliable data production, mining, and management. In organic chemistry, models encoded with information-rich parameters have facilitated the formulation of mechanistic hypotheses across different data-size regimes. Herein, we aim to demonstrate through selected examples that the integration of statistical principles into homogeneous catalysis can streamline not only reaction optimization protocols but also mechanistic investigation procedures. Namely, we highlight how different aspects of molecular modeling, data set design, data visualization, and nuanced data restructuring can contribute to improving chemical reactivity and selectivity, while furthering our understanding of reaction mechanisms. By mapping out these techniques at different data set sizes, we hope to encourage the broad application of data-driven approaches for mechanistic studies regardless of the accessible amount of data. Computer science ; Inference ; Data science ; Biochemical engineering ; Set (abstract data type) ; Statistical inference ; Data set ; Visualization ; Experimental data ; Data integration ; Data mining ; Management science ; Artificial intelligence ; Mathematics ; Engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Catalysis and Oxidation Reactions
Authors: Zhiwei Nie | Shisheng Zheng | Yuanji Liu | Zhefeng Chen | Shunning Li | Kai Lei | Feng Pan
Source: Advanced Functional Materials (article, 2022-03-28)
Field: Materials Science — Materials Chemistry

Automating Materials Exploration with a Semantic Knowledge Graph for Li‐Ion Battery Cathodes Abstract The recent marriage of materials science and artificial intelligence has created the need to extract and collate materials information from the tremendous backlog of academic publications. However, this is notoriously hard to achieve in sophisticated application domains, such as Li‐ion battery (LIB) cathodes, which require multiple variables for materials selection, making it challenging to automatically identify the critical terms in the text. Herein, a semantics representation framework, featuring a dual‐attention module that refines word embeddings through multi‐source information fusion, is proposed for literature mining of LIB cathodes. The word embeddings thus produced are biased toward domain‐specific knowledge and can enable the detection of deep‐seated associations among materials for targeted applications. Based on this framework, we establish a semantic knowledge graph dedicated to LIB cathodes, which allows us to unravel the latent materials relationships from scientific literature and even to discover candidate materials not yet exploited as cathodes before. This work provides a long‐sought path to the realization of text‐mining‐based knowledge management for complicated materials systems with little dependence on domain expertise. Computer science ; Semantics (computer science) ; Domain (mathematical analysis) ; Graph ; Representation (politics) ; Domain knowledge ; Data science ; Materials science ; Information retrieval ; Artificial intelligence ; Theoretical computer science Machine Learning in Materials Science ; Topic Modeling ; Corrosion Behavior and Inhibition
Authors: Abdul Wasy Zia | Syed Asad Hussain | Mirza Muhammad Faran Ashraf Baig
Source: Ceramics International (article, 2022-10-17)
Field: Materials Science — Materials Chemistry

Optimizing diamond-like carbon coatings - From experimental era to artificial intelligence Diamond-like carbon (DLC) coatings are widely used for numerous engineering applications due to their superior multi-functional properties. Deposition of good quality DLC is governed by energy per unit carbon atom or ion and plasma kinetics, which are independent parameters. Translating independent parameters to dependent parameters to produce a best DLC is subjected to deposition method, technology, and system configurations which may involve above 50 combinations of bias voltage, chamber pressure, deposition temperature, gas flow rate, etc. Hence DLC coatings are optimized to identify the best parameters which yield superior properties. This article covers DLC introduction, the role of independent parameters, translation of independent parameters to dependent parameters, and discussion of four generations of DLC optimization. The first-generation of DLC optimization experimentally optimizes the parameter-to-property relationship, and the second-generation describes multi-parameter optimization with a hybrid of experimental and statistical-based analytical methods. The third generation covers the optimization of DLC deposition parameters with a hybrid of statistical methods and artificial intelligence (AI) tools. The ongoing fourth generation not only performs multi-parameter and multi-property optimization but also use AI tools to predict DLC properties and performance with higher accuracy. It is expected that AI-driven DLC optimizations and progress in virtual synthesis of DLC will not only assist in resolving DLC challenges specific to emerging markets and complex environments, but will also become a pathway for DLC to enter a digital-twin era. Diamond-like carbon ; Materials science ; Deposition (geology) ; Carbon fibers ; Nanotechnology ; Computer science ; Thin film ; Composite material ; Composite number Diamond and Carbon-based Materials Research ; Metal and Thin Film Mechanics ; Lubricants and Their Additives
Authors: Ruifeng Li | Xinyue Hou | Lingrui Li | Jiancheng Guo | Wei Jiang | Wenjun Shang
Source: Frontiers in Bioengineering and Biotechnology (review, 2022-06-16)
Field: Materials Science — Materials Chemistry

Application of Metal-Based Nanozymes in Inflammatory Disease: A Review Reactive oxygen species (ROS) are metabolites of normal cells in organisms, and normal levels of ROS in cells are essential for maintaining cell signaling and other intracellular functions. However, excessive inflammation and ischemia-reperfusion can cause an imbalance of tissue redox balance, and oxidative stress occurs in a tissue, resulting in a large amount of ROS, causing direct tissue damage. The production of many diseases is associated with excess ROS, such as stroke, sepsis, Alzheimer's disease, and Parkinson's disease. With the rapid development of nanomedicine, nanomaterials have been widely used to effectively treat various inflammatory diseases due to their superior physical and chemical properties. In this review, we summarize the application of some representative metal-based nanozymes in inflammatory diseases. In addition, we discuss the application of various novel nanomaterials for different therapies and the prospects of using nanoparticles (NPs) as biomedical materials. Oxidative stress ; Reactive oxygen species ; Inflammation ; Nanomedicine ; Disease ; Intracellular ; Chemistry ; Nanotechnology ; Medicine ; Cell biology ; Biology ; Immunology ; Materials science ; Nanoparticle ; Pathology ; Biochemistry Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Thien Phuc Le | Shinji Tanaka | Masahiro Yoshimura | Kazuhiko Sato | Masato Kitamura
Source: Nature Communications (article, 2022-10-12)
Field: Chemistry — Organic Chemistry

Stereodivergent dehydrative allylation of β-keto esters using a Ru/Pd synergistic catalyst α-Alkylation of a β-keto ester is a frequently used reaction for carbon-carbon bond formation. However, extension to a stereoselective reaction remains a significant challenge, because the product easily racemizes under acidic or basic conditions. Here, we report a hybrid system consisting of Pd and Ru complexes that catalyzes the asymmetric dehydrative condensation between cinnamyl-type allylic alcohols and β-keto esters. α-Non-substituted β-keto ester can be allylated to afford an α-mono-substituted product with high regio-, diastereo-, and enantioselectivity. No epimerization occurs owing to the nearly neutral conditions, which is achieved by a rapid proton transfer from Pd-enolate formation to Ru π-allyl complex formation. Four diastereomers can be synthesized on demand by changing the stereochemistry of the Pd or Ru complex. Eight stereoisomers with three adjacent stereogenic centers can be synthesized by employing diastereoselective reduction of the ketone in the products. The formal synthesis of (+)-pancratistatin demonstrates the utility of the reaction. Stereocenter ; Chemistry ; Diastereomer ; Stereoselectivity ; Epimer ; Allylic rearrangement ; Catalysis ; Tsuji–Trost reaction ; Ketone ; Alkylation ; Enantioselective synthesis ; Medicinal chemistry ; Combinatorial chemistry ; Stereochemistry ; Organic chemistry Chemical synthesis and alkaloids ; Asymmetric Synthesis and Catalysis ; Alkaloids: synthesis and pharmacology
Authors: Kristin Burnum-Johnson | Thomas P. Conrads | Richard R. Drake | Amy E. Herr | Ravi Iyengar | Ryan Kelly | Emma Lundberg | Michael J. MacCoss | Alexandra Naba | Garry P. Nolan | Pavel A. Pevzner | Karin Rodland | Salvatore Sechi | Nikolai Slavov | Jeffrey M. Spraggins | Jennifer E. Van Eyk | Marc Vidal | Christine Vogel | David R. Walt | Neil L. Kelleher
Source: Molecular & Cellular Proteomics (article, 2022-05-30)
Field: Chemistry — Spectroscopy

New Views of Old Proteins: Clarifying the Enigmatic Proteome All human diseases involve proteins, yet our current tools to characterize and quantify them are limited. To better elucidate proteins across space, time, and molecular composition, we provide a >10 years of projection for technologies to meet the challenges that protein biology presents. With a broad perspective, we discuss grand opportunities to transition the science of proteomics into a more propulsive enterprise. Extrapolating recent trends, we describe a next generation of approaches to define, quantify, and visualize the multiple dimensions of the proteome, thereby transforming our understanding and interactions with human disease in the coming decade. Proteome ; Computational biology ; Biology ; Bioinformatics Advanced Proteomics Techniques and Applications ; RNA and protein synthesis mechanisms ; Biotin and Related Studies