jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: María João Cabrita | Arona Pires | Anthony J. Burke | Raquel García
Source: Foods (article, 2021-02-11)
Field: Chemistry — Analytical Chemistry

Seeking a Fast Screening Method of the Varietal Origin of Olive Oil: The Usefulness of an NMR-Based Approach This work encompasses the use of 1D multinuclear NMR spectroscopy, namely, <sup>1</sup>H NMR and <sup>13</sup>C NMR DEPT 45, combined with a multivariate statistical analysis to characterize olive oils produced from nine different varieties: Galega Vulgar, Cobrançosa, Cordovil de Serpa, Blanqueta, Madural, Verdeal Alentejana, Arbequina, Picual and Carrasquenha. Thus, the suitability of an NMR-based spectroscopic tool to discriminate olive oils according to their varietal origin is addressed. The results obtained show that the model based on <sup>13</sup>C NMR DEPT 45 data has a stronger performance than the model based on <sup>1</sup>H NMR data, proving to be promising in the discrimination of the olive oils under study based on their varietal origin, being particularly relevant for olive oils of the Galega Vulgar variety. DEPT ; Olive oil ; Proton NMR ; Nuclear magnetic resonance spectroscopy ; Carbon-13 NMR ; Chemistry ; Food science ; Organic chemistry ; Stereochemistry Spectroscopy and Chemometric Analyses ; Edible Oils Quality and Analysis ; Advanced Chemical Sensor Technologies
Authors: Matthew J. Olszta | K Fiedler | Steven R. Spurgeon | Sarah Reehl | Derek Hopkins
Source: Microscopy and Microanalysis (article, 2021-07-30)
Field: Materials Science — Materials Chemistry

The role of Nanocartography in the Development of Automated TEM An abstract is not available for this content so a preview has been provided. As you have access to this content, a full PDF is available via the 'Save PDF' action button. Content (measure theory) ; Action (physics) ; Computer science ; Process engineering ; Engineering ; Mathematics ; Physics ; Mathematical analysis Titanium Alloys Microstructure and Properties ; Advanced Materials Characterization Techniques ; Bone Tissue Engineering Materials
Authors: Tim Van Den Bossche | Benoît J. Kunath | Kay Schallert | Stephanie Serena Schäpe | Paul E. Abraham | Jean Armengaud | Magnus Ø. Arntzen | Ariane Bassignani | Dirk Benndorf | Stephan Fuchs | Richard J. Giannone | Timothy J. Griffin | Live H. Hagen | Rashi Halder | Céline Henry | Robert L. Hettich | Robert Heyer | Pratik Jagtap | Nico Jehmlich | Marlene Jensen | Catherine Juste | Manuel Kleiner | Olivier Langella | Theresa Lehmann | Emma Leith | Patrick May | Bart Mesuere | Guylaine Miotello | Samantha L. Peters | Olivier Pible | Pedro Queirós | Udo Reichl | Bernhard Y. Renard | Henning Schiebenhoefer | Alexander Sczyrba | Alessandro Tanca | Kathrin Trappe | Jean‐Pierre Trezzi | Sergio Uzzau | Pieter Verschaffelt | Martin von Bergen� | Paul Wilmes | Maximilian Wolf | Lennart Martens | Thilo Muth
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2021-03-06)
Field: Chemistry — Spectroscopy

Critical Assessment of Metaproteome Investigation (CAMPI): A Multi-Lab Comparison of Established Workflows Abstract Metaproteomics has matured into a powerful tool to assess functional interactions in microbial communities. While many metaproteomic workflows are available, the impact of method choice on results remains unclear. Here, we carried out the first community-driven, multi-laboratory comparison in metaproteomics: the critical assessment of metaproteome investigation study (CAMPI). Based on well-established workflows, we evaluated the effect of sample preparation, mass spectrometry, and bioinformatic analysis using two samples: a simplified, laboratory-assembled human intestinal model and a human fecal sample. We observed that variability at the peptide level was predominantly due to sample processing workflows, with a smaller contribution of bioinformatic pipelines. These peptide-level differences largely disappeared at the protein group level. While differences were observed for predicted community composition, similar functional profiles were obtained across workflows. CAMPI demonstrates the robustness of present-day metaproteomics research, serves as a template for multi-laboratory studies in metaproteomics, and provides publicly available data sets for benchmarking future developments. Metaproteomics ; Workflow ; Computer science ; Benchmarking ; Sample (material) ; Robustness (evolution) ; Data mining ; Proteomics ; Biology ; Chromatography ; Chemistry ; Database Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Microbial Community Ecology and Physiology
Authors: A. Jiménez-Moreno | L. del Caño | Manuel Tapia Martínez | E. Ramírez-Aportela | A. Cuervo | R. Melero | R. Sánchez-García | D. Strelak | E. Fernández-Giménez | F.P. de Isidro-Gómez | D. Herreros | P. Conesa | Y. Fonseca | D. Maluenda | J. Jiménez de la Morena | J.R. Macías | Patricia Losana | R. Marabini | J.M. Carazo | Carlos Óscar S. Sorzano
Source: Journal of Visualized Experiments (article, 2021-05-29)
Field: Materials Science — Surfaces, Coatings and Films

Cryo-EM and Single-Particle Analysis with Scipion Cryo-electron microscopy has become one of the most important tools in biological research to reveal the structural information of macromolecules at near-atomic resolution. In single-particle analysis, the vitrified sample is imaged by an electron beam and the detectors at the end of the microscope column produce movies of that sample. These movies contain thousands of images of identical particles in random orientations. The data need to go through an image processing workflow with multiple steps to obtain the final 3D reconstructed volume. The goal of the image processing workflow is to identify the acquisition parameters to be able to reconstruct the specimen under study. Scipion provides all the tools to create this workflow using several image processing packages in an integrative framework, also allowing the traceability of the results. In this article the whole image processing workflow in Scipion is presented and discussed with data coming from a real test case, giving all the details necessary to go from the movies obtained by the microscope to a high resolution final 3D reconstruction. Also, the power of using consensus tools that allow combining methods, and confirming results along every step of the workflow, improving the accuracy of the obtained results, is discussed. Workflow ; Computer science ; Image processing ; Sample (material) ; Cryo-electron microscopy ; Microscope ; Resolution (logic) ; Particle (ecology) ; Artificial intelligence ; Image (mathematics) ; Computer vision ; Data mining ; Computer graphics (images) ; Optics ; Physics ; Chemistry ; Database ; Chromatography ; Nuclear magnetic resonance Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Molecular Biology Techniques and Applications
Authors: Gabriel Valdés-Alonzo | Christophe Binétruy | Benedikt Eck | Alberto García‐González | Adrien Leygue
Source: Computer Methods in Applied Mechanics and Engineering (article, 2021-12-02)
Field: Materials Science — Materials Chemistry

Phase distribution and properties identification of heterogeneous materials: A data-driven approach Identification (biology) ; Parametric statistics ; Computer science ; Sample (material) ; Process (computing) ; Matrix (chemical analysis) ; Phase (matter) ; Experimental data ; Distribution (mathematics) ; Biological system ; Data mining ; Algorithm ; Mathematics ; Materials science ; Statistics ; Physics ; Mathematical analysis ; Thermodynamics Machine Learning in Materials Science ; Thermography and Photoacoustic Techniques ; Ultrasonics and Acoustic Wave Propagation
Authors: Siqi Fang | Paul Kirk | Marcus Bantscheff | Kathryn S. Lilley | Oliver M. Crook
Source: Communications Biology (article, 2021-06-29)
Field: Chemistry — Spectroscopy

A Bayesian semi-parametric model for thermal proteome profiling The thermal stability of proteins can be altered when they interact with small molecules, other biomolecules or are subject to post-translation modifications. Thus monitoring the thermal stability of proteins under various cellular perturbations can provide insights into protein function, as well as potentially determine drug targets and off-targets. Thermal proteome profiling is a highly multiplexed mass-spectrommetry method for monitoring the melting behaviour of thousands of proteins in a single experiment. In essence, thermal proteome profiling assumes that proteins denature upon heating and hence become insoluble. Thus, by tracking the relative solubility of proteins at sequentially increasing temperatures, one can report on the thermal stability of a protein. Standard thermodynamics predicts a sigmoidal relationship between temperature and relative solubility and this is the basis of current robust statistical procedures. However, current methods do not model deviations from this behaviour and they do not quantify uncertainty in the melting profiles. To overcome these challenges, we propose the application of Bayesian functional data analysis tools which allow complex temperature-solubility behaviours. Our methods have improved sensitivity over the state-of-the art, identify new drug-protein associations and have less restrictive assumptions than current approaches. Our methods allows for comprehensive analysis of proteins that deviate from the predicted sigmoid behaviour and we uncover potentially biphasic phenomena with a series of published datasets. Proteome ; Bayesian probability ; Biological system ; Solubility ; Computer science ; Profiling (computer programming) ; Data mining ; Bioinformatics ; Computational biology ; Chemistry ; Biology ; Artificial intelligence Mass Spectrometry Techniques and Applications ; Protein Structure and Dynamics ; Computational Drug Discovery Methods
Authors: SeongWoo Lee | Marie Cherel | Sarah Gougeon | Eui Taek Jeong | Jun Man Lim | Sun Gyoo Park
Source: Skin Research and Technology (article, 2021-08-19)
Field: Materials Science — Polymers and Plastics

Identifying patterns behind the changes in skin pores using 3‐dimensional measurements and K‐means clustering Skin pores become larger and longer over time. Skin pores connect together in the elderly, which might be related to wrinkle formation. This phenomenon strongly suggests skin pores as a characteristic of aging skin and as a potential target for anti-aging treatment. Cluster analysis ; Computer science ; Materials science ; Pattern recognition (psychology) ; Artificial intelligence ; Nanotechnology Textile materials and evaluations
Authors: Dongdong Zhang | Hong Xu | Jin Liu | Chengshun Yang | Xiaoning Huang | Zhijin Zhang | Xingliang Jiang
Source: Energies (article, 2021-04-10)
Field: Materials Science — Materials Chemistry

Research on the Non-Contact Pollution Monitoring Method of Composite Insulator Based on Space Electric Field Through spatial electric field monitoring, it is expected to realize insulator pollution condition monitoring and contamination flashover warning in a non-contact way. Therefore, in this paper, the spatial electric field distribution characteristics of 110 kV composite insulators are simulated, where the effects of different surface states and their discharge levels on the spatial electric field of insulators are analyzed. On this basis, a non-contact monitoring method for composite insulator pollution based on the spatial electric field is proposed. The results show that there are significant differences in the spatial electric field of the composite insulator among three conditions, namely cleaning, pollution layer wetting, and dry band arcing. Increases of pollution layer wetting and dry band arcing would lead to an increase of the amplitude of the spatial electric field of the insulator. Verification experiments well indicated that it is feasible to identify the degree of pollution layer wetting as well as dry band arcing of the insulator string by fixed-point monitoring, the spatial electric field signal at the cross-strand of d = 0.5 m and directly opposite the last three positions. Research results can provide references for the online monitoring of overhead line polluted insulators and its flashover warning. Insulator (electricity) ; Electric field ; Arc flash ; Electric arc ; Pollution ; Environmental science ; Materials science ; Overhead line ; Remote sensing ; Electrical engineering ; Composite material ; Engineering ; Electrode ; Geology ; Physics High voltage insulation and dielectric phenomena ; Underwater Vehicles and Communication Systems ; Electrical Fault Detection and Protection
Authors: Bo Cheng | Xizhi Wu
Source: Journal of Data Science (article, 2021-07-13)
Field: Chemistry — Analytical Chemistry

An Modified PLSR Method in Prediction Among many statistical methods for linear models with the multicollinearity problem, partial least squares regression (PLSR) has become, in recent years, increasingly popular and, very often, the best choice. However, while dealing with the predicting problem from automobile market, we noticed that the results from PLSR appear unstable though it is still the best among some standard statistical methods. This unstable feature is likely due to the impact of the information contained in explanatory variables that is irrelevant to the response variable. Based on the algorithm of PLSR, this paper introduces a new method, modified partial least squares regression (MPLSR), to emphasize the impact of the relevant information of explanatory variables on the response variable. With the MPLSR method, satisfactory predicting results are obtained in the above practical problem. The performance of MPLSR, PLSR and some standard statistical methods are compared by a set of Monte Carlo experiments. This paper shows that the MPLSR is the most stable and accurate method, especially when the ratio of the number of observation and the number of explanatory variables is low. Partial least squares regression ; Multicollinearity ; Statistics ; Regression diagnostic ; Variable (mathematics) ; Regression analysis ; Mathematics ; Econometrics ; Linear regression ; Variables ; Feature (linguistics) ; Computer science ; Data mining ; Polynomial regression Spectroscopy and Chemometric Analyses ; Advanced Statistical Methods and Models ; Statistical and numerical algorithms
Authors: Supriyo Ghosh | Christopher K. Newman | Marianne Francois
Source: Journal of Computational Physics (article, 2021-09-30)
Field: Materials Science — Materials Chemistry

Tusas: A fully implicit parallel approach for coupled phase-field equations Multigrid method ; Discretization ; Nonlinear system ; Scalability ; Computer science ; Microscale chemistry ; Partial differential equation ; Computational science ; Jacobian matrix and determinant ; Applied mathematics ; Field (mathematics) ; Finite element method ; Parallel computing ; Mathematical optimization ; Algorithm ; Mathematics ; Mathematical analysis ; Physics Solidification and crystal growth phenomena ; Aluminum Alloy Microstructure Properties ; Metallurgy and Material Forming
Authors: Paweł Wolski | Krzysztof Nieszporek | Tomasz Pańczyk
Source: International Journal of Molecular Sciences (article, 2021-08-06)
Field: Materials Science — Materials Chemistry

Cytosine-Rich DNA Fragments Covalently Bound to Carbon Nanotube as Factors Triggering Doxorubicin Release at Acidic pH. A Molecular Dynamics Study This works deals with analysis of properties of a carbon nanotube, the tips of which were functionalized by short cytosine-rich fragments of ssDNA. That object is aimed to work as a platform for storage and controlled release of doxorubicin in response to pH changes. We found that at neutral pH, doxorubicin molecules can be intercalated between the ssDNA fragments, and formation of such knots can effectively block other doxorubicin molecules, encapsulated in the nanotube interior, against release to the bulk. Because at the neutral pH, the ssDNA fragments are in form of random coils, the intercalation of doxorubicin is strong. At acidic pH, the ssDNA fragments undergo folding into i-motifs, and this leads to significant reduction of the interaction strength between doxorubicin and other components of the system. Thus, the drug molecules can be released to the bulk at acidic pH. The above conclusions concerning the storage/release mechanism of doxorubicin were drawn from the observation of molecular dynamics trajectories of the systems as well as from analysis of various components of pair interaction energies. Doxorubicin ; Intercalation (chemistry) ; Carbon nanotube ; Chemistry ; Molecule ; DNA ; Molecular dynamics ; Covalent bond ; Folding (DSP implementation) ; Nanotube ; Cytosine ; Biophysics ; Chemical physics ; Nanotechnology ; Chemical engineering ; Computational chemistry ; Materials science ; Inorganic chemistry ; Organic chemistry ; Biochemistry Carbon Nanotubes in Composites ; Advanced biosensing and bioanalysis techniques ; DNA and Nucleic Acid Chemistry
Authors: A. Díaz | I.I. Cuesta | C. Rodrı́guez | J.M. Alegre
Source: Theoretical and Applied Fracture Mechanics (article, 2021-01-18)
Field: Materials Science — Metals and Alloys

Influence of non-homogeneous microstructure on hydrogen diffusion and trapping simulations near a crack tip in a welded joint Hydrogen ; Materials science ; Hydrostatic stress ; Trapping ; Microstructure ; Welding ; Diffusion ; Base metal ; Thermal diffusivity ; Hydrogen embrittlement ; Composite material ; Thermodynamics ; Chemistry ; Finite element method Hydrogen embrittlement and corrosion behaviors in metals ; Fatigue and fracture mechanics ; Nuclear Materials and Properties
Authors: Rachid Lamari | Bénamar Benotmane | Samira Mezali
Source: Desalination and Water Treatment (article, 2021-06-01)
Field: Chemistry — Inorganic Chemistry

Zeolite imidazolate framework-11 for efficient removal of Bromocresol Green in aqueous solution, isotherm kinetics, and thermodynamic studies Adsorption ; Zeolitic imidazolate framework ; Thermogravimetric analysis ; Aqueous solution ; Enthalpy ; Langmuir adsorption model ; Imidazolate ; Bromocresol green ; Chemistry ; Differential scanning calorimetry ; Materials science ; Scanning electron microscope ; Chemical engineering ; Physical chemistry ; Thermodynamics ; Metal-organic framework ; Inorganic chemistry ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Covalent Organic Framework Applications
Authors: Hye-Jin Hong | Jungho Ryu
Source: Nanomaterials (article, 2021-08-12)
Field: Chemistry — Organic Chemistry

Synthesis of Copper Nanoparticles from Cu2+-Spiked Wastewater via Adsorptive Separation and Subsequent Chemical Reduction Copper in ionic form (Cu<sup>2+</sup>) should be removed from wastewater because of its harmful effects on human health. Meanwhile, Cu-metal nanoparticles (Cu<sup>0</sup> NPs) are widely used in various applications such as catalysts, optical materials, sensors, and antibacterial agents. Here, we demonstrated the recovery of Cu<sup>2+</sup> from wastewater and its subsequent transformation into Cu<sup>0</sup> NPs, a value-added product, via continuous adsorption followed by chemical reduction by hydrazine. To separate and enrich Cu<sup>2+</sup> from wastewater, a biosorbent that exhibits excellent selectivity and adsorption capacity toward Cu<sup>2+</sup>, i.e., polyethyleneimine-grafted cellulose nanofibril aerogel (PEI@CNF), was packed into a column and used to treat 20 mg/L Cu<sup>2+</sup> wastewater at a flow rate of 5 mL/min. The Cu<sup>2+</sup> adsorption reached equilibrium at 72 h, and the Cu<sup>2+</sup>-saturated column was eluted using 0.1 M of HCl. After five consecutive elutions of Cu<sup>2+</sup> from the adsorbent column, a Cu<sup>2+</sup>-enriched solution with a concentration of 3212 mg/L was obtained. The recovered Cu<sup>2+</sup> concentrate was chemically reduced to obtain Cu<sup>0</sup> NPs by reaction with hydrazine as a reductant in the presence of sodium dodecyl sulfate (SDS) as a stabilizer. The solution pH and hydrazine/Cu<sup>2+</sup> ratio strongly affected the reduction efficiency of Cu<sup>2+</sup> ions. When 0.1 M of SDS was used, spherical 50-100 nm Cu<sup>0</sup> NPs were obtained. The results demonstrate that Cu<sup>2+</sup>-spiked wastewater can be converted into Cu<sup>0</sup> NPs as a value-added product via adsorption followed by chemical reduction. Adsorption ; Chemistry ; Copper ; Wastewater ; Elution ; Hydrazine (antidepressant) ; Nanoparticle ; Nuclear chemistry ; Selectivity ; Inorganic chemistry ; Catalysis ; Chromatography ; Chemical engineering ; Organic chemistry Nanomaterials for catalytic reactions ; Advanced Nanomaterials in Catalysis ; Advanced Photocatalysis Techniques
Authors: Mouhieddinne Guergueb | Soumaya Nasri | Jihed Brahmi | Youssef O. Al‐Ghamdi | Frédérique Loiseau | Florian Molton | Thierry Roisnel | Vincent Guérineau | Habib Nasri
Source: Polyhedron (article, 2021-09-21)
Field: Materials Science — Materials Chemistry

Spectroscopic characterization, X-ray molecular structures and cyclic voltammetry study of two (piperazine) cobalt(II) meso-arylporphyin complexes. Application as a catalyst for the degradation of 4-nitrophenol Chemistry ; Porphyrin ; Cobalt ; Piperazine ; Electron paramagnetic resonance ; Photochemistry ; Cyclic voltammetry ; Catalysis ; Crystallography ; Inorganic chemistry ; Electrochemistry ; Physical chemistry ; Organic chemistry ; Nuclear magnetic resonance Porphyrin and Phthalocyanine Chemistry ; Metal complexes synthesis and properties ; Electrochemical Analysis and Applications
Authors: Rafael Nogueira Nakashima | Silvio de Oliveira
Source: International Journal of Thermodynamics (article, 2021-08-29)
Field: Materials Science — Materials Chemistry

Thermodynamic Evaluation Of Solid Oxide Fuel Cells Converting Biogas Into Hydrogen And Electricity Although biogas has many qualities as a source of renewable and distributed energy, most full-scale applications are large facilities due to the lack of efficient small-scale systems. In this context, solid oxide fuel cells (SOFC) have been promoted as an alternative to convert biogas into electricity and heat with high efficiency. However, few studies have considered the use of the anode exhaust gas to co-produce green hydrogen together with electricity and heat, which could increase the performance and profitability of these systems. Thus, since there is a lack of studies focusing on these systems, this research proposes a new approach to model SOFC with direct internal reforming to produce power, hydrogen and heat. The results indicate that the proposed system is capable of reaching exergy efficiencies between 57% and 69% depending on the methane content of biogas. Hydrogen separation reduces the amount of fuel that has to be burned, which leads to less destruction of exergy in multiple processes (e.g., mixers, burners and heat exchangers). However, this design change also diminishes the amount of heat delivered by the system (-82% compared with conventional cogeneration), which may negatively affect the energy integration with anaerobic digestion. In addition, major performance improvements can be achieved by optimizing the hydrogen recovery of the pressure swing adsorption and the SOFC operating temperature. Cogeneration ; Biogas ; Process engineering ; Waste management ; Solid oxide fuel cell ; Renewable energy ; Environmental science ; Wood gas generator ; Electricity ; Waste heat ; Electricity generation ; Heat exchanger ; Anode ; Engineering ; Chemistry ; Mechanical engineering ; Power (physics) ; Thermodynamics ; Electrical engineering Advancements in Solid Oxide Fuel Cells ; Catalysts for Methane Reforming ; Chemical Looping and Thermochemical Processes