jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: I. A. Boginskaya | Marina Sedova | Aleksandr S. Baburin | Konstantin Afanasev | А.В. Зверев | Vladimir V. Echeistov | Vitaly V. Ryzhkov | Ilya A. Rodionov | Bogdan Tonanaiskii | Ilya A. Ryzhikov | Andrey N. Lagarkov
Source: Applied Sciences (article, 2019-09-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

SERS-Active Substrates Nanoengineering Based on e-Beam Evaporated Self-Assembled Silver Films Surface-enhanced Raman spectroscopy (SERS) has been intensely studied as a possible solution in the fields of analytical chemistry and biosensorics for decades. Substantial research has been devoted to engineering signal enhanced SERS-active substrates based on semi-continuous nanostructured silver and gold films, or agglomerates of micro- and nanoparticles in solution. Herein, we demonstrate the high-amplitude spectra of myoglobin precipitated out of ultra-low concentration solutions (below 10 μg/mL) using e-beam evaporated continuous self-assembled silver films. We observe up to 105 times Raman signal amplification with purposefully designed SERS-active substrates in comparison with the control samples. SERS-active substrates are obtained by electron beam evaporation of silver thin films with well controlled nanostructured surface morphology. The characteristic dimensions of the morphology elements vary in the range from several to tens of nanometers. Using optical confocal microscopy we demonstrate that proteins form a conformation on the surface of the self-assembled silver film, which results in an effective enhancement of giant Raman scattering signal. We investigate the various SERS substrates surface morphologies by means of atomic force microscopy (AFM) in combination with deep data analysis with Gwyddion software and a number of machine learning techniques. Based on these results, we identify the most significant film surface morphology patterns and evaporation recipe parameters to obtain the highest amplitude SERS spectra. Moreover, we demonstrate the possibility of automated selection of suitable morphological parameters to obtain the high-amplitude spectra. The developed AFM data auto-analysis procedures are used for smart optimization of SERS-active substrates nanoengineering processes. Nanoengineering ; Materials science ; Raman spectroscopy ; Nanotechnology ; Surface-enhanced Raman spectroscopy ; Raman scattering ; Evaporation ; Electron beam physical vapor deposition ; Thin film ; Optics Gold and Silver Nanoparticles Synthesis and Applications ; Biosensors and Analytical Detection ; Nanocluster Synthesis and Applications
Authors: Shauna Robbennolt | Enric Menéndez | Alberto Quintana | Andrés Gómez | S. Auffret | V. Baltz | Eva Pellicer | Jordi Sort
Source: Scientific Reports (article, 2019-07-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Reversible, Electric-Field Induced Magneto-Ionic Control of Magnetism in Mesoporous Cobalt Ferrite Thin Films The magnetic properties of mesoporous cobalt ferrite films can be largely tuned by the application of an electric field using a liquid dielectric electrolyte. By applying a negative voltage, the cobalt ferrite becomes reduced, leading to an increase in saturation magnetization of 15% (M<sub>S</sub>) and reduction in coercivity (H<sub>C</sub>) between 5-28%, depending on the voltage applied (-10 V to -50 V). These changes are mainly non-volatile so after removal of -10 V M<sub>S</sub> remains 12% higher (and H<sub>C</sub> 5% smaller) than the pristine sample. All changes can then be reversed with a positive voltage to recover the initial properties even after the application of -50 V. Similar studies were done on analogous films without induced porosity and the effects were much smaller, underscoring the importance of nanoporosity in our system. The different mechanisms possibly responsible for the observed effects are discussed and we conclude that our observations are compatible with voltage-driven oxygen migration (i.e., the magneto-ionic effect). Magnetism ; Mesoporous material ; Cobalt ; Cobalt ferrite ; Ionic bonding ; Materials science ; Thin film ; Ferrite (magnet) ; Electric field ; Condensed matter physics ; Nanotechnology ; Chemistry ; Metallurgy ; Composite material ; Physics ; Ion ; Biochemistry Multiferroics and related materials ; Magnetic Properties and Synthesis of Ferrites ; Characterization and Applications of Magnetic Nanoparticles
Authors: Chou Kuo‐Chen
Source: Trends in Artificial Intelligence (article, 2019-08-14)
Field: Materials Science — Materials Chemistry

Artificial Intelligence (AI) Tools Constructed via the 5-Steps Rule for Predicting Post-Translational Modifications Before going on, it is illuminative to make a historical reflection. For quite a long period of time, the information derived by the computational approaches were not trusted very much by most experimental scientists due to the notorious local minimum problem Actually, they only trusted the results determined by the experiments, and thought that computational results were not reliable unless they had been confirmed by experiments. This kind of situation has been changed during the last decade or so owing to the rapid development of structural bioinformatics and sequential bioinformatics. For the 3D structures of proteins, what they Computer science ; Artificial intelligence ; Rule-based system ; Machine learning Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Maria Isabel Landim Neves | Eric Keven Silva | M. Ângela A. Meireles
Source: Food and public health (article, 2019-03-01)
Field: Chemistry — Analytical Chemistry

Trends and Challenges in the Industrialization of Natural Colorants Consumer demands and their preferences for naturally derived colorants have increased exponentially and are widely associated with the image of healthy, safe and high-quality products, which constitutes a great challenge to food industries and related food science research institutions. Moreover, such demands have resulted in searches to increase the availability of these compounds. Despite the intense search for plant and microbial sources and efforts to increase extraction yield, few natural colorants have reached available the market. Physicochemical instability during the extraction and storage of natural colorants is a major limitation; some non-conventional extraction and encapsulation technologies are being advocated to minimize this problem. Thus, improving the techniques used for the encapsulation of sensitive or labile ingredients is important to make colorants and, consequently, their bioactive proprieties, accessible to consumers. Industrialisation ; Biochemical engineering ; Business ; Biotechnology ; Biology ; Engineering ; Economics Dye analysis and toxicity ; Dyeing and Modifying Textile Fibers ; Phytochemicals and Antioxidant Activities
Authors: Lijuan Du | Weiying Lu | Boyan Gao | Jing Wang | Qiang Yu
Source: Journal of Food Quality (article, 2019-03-24)
Field: Chemistry — Analytical Chemistry

Authenticating Raw from Reconstituted Milk Using Fourier Transform Infrared Spectroscopy and Chemometrics Fourier transform infrared (FTIR) spectroscopy combined with chemometrics was used to authenticate raw milk from their reconstituted counterparts. First, the explanatory principal component analysis (PCA) was employed to visualize the relationship between raw and reconstituted milk samples. However, the degree of separation between two sample classes was not significant according to direct observation of the scores plot, indicating FTIR spectra may contain complicated chemical information. Second, partial least-squares-discriminant analysis (PLS-DA) that incorporate additional class membership information as modelling input was further calculated. The PLS-DA scores yielded clear separation between two classes of samples. Additionally, possible components from the model loading were studied, and the PLS-DA model was validated internally under the model population analysis framework, as well as externally using an independent test set. This study gave insights into the authentication of milk using FTIR spectroscopy with chemometrics techniques. Chemometrics ; Partial least squares regression ; Principal component analysis ; Fourier transform infrared spectroscopy ; Analytical Chemistry (journal) ; Fourier transform ; Linear discriminant analysis ; Chemistry ; Infrared spectroscopy ; Mathematics ; Population ; Spectroscopy ; Biological system ; Chromatography ; Statistics ; Physics ; Organic chemistry ; Biology ; Optics Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Advanced Chemical Sensor Technologies
Authors: Marisol León | Christina R. Ferreira | Lívia S. Eberlin | Alan K. Jarmusch | Valentina Pirro | Ana Clara Bastos Rodrigues | Phelipe Oliveira Favaron | María Angélica Miglino | R. Graham Cooks
Source: Scientific Reports (article, 2019-05-10)
Field: Chemistry — Spectroscopy

Metabolites and Lipids Associated with Fetal Swine Anatomy via Desorption Electrospray Ionization – Mass Spectrometry Imaging Chemical imaging by mass spectrometry (MS) has been largely used to study diseases in animals and humans, especially cancer; however, this technology has been minimally explored to study the complex chemical changes associated with fetal development. In this work, we report the histologically-compatible chemical imaging of small molecules by desorption electrospray ionization (DESI) - MS of a complete swine fetus at 50 days of gestation. Tissue morphology was unperturbed by morphologically-friendly DESI-MS analysis while allowing detection of a wide range of small molecules. We observed organ-dependent localization of lipids, e.g. a large diversity of phosphatidylserine lipids in brain compared to other organs, as well as metabolites such as N-acetyl-aspartic acid in the developing nervous system and N-acetyl-L-glutamine in the heart. Some lipids abundant in the lungs, such as PC(32:0) and PS(40:6), were similar to surfactant composition reported previously. Sulfatides were highly concentrated in the fetus liver, while hexoses were barely detected at this organ but were abundant in lung and heart. The chemical information on small molecules recorded via DESI-MS imaging coupled with traditional anatomical evaluation is a powerful source of bioanalytical information which reveals the chemical changes associated with embryonic and fetal development that, when disturbed, causes congenital diseases such as spina bifida and cleft palate. Mass spectrometry imaging ; Fetus ; Desorption electrospray ionization ; Mass spectrometry ; Electrospray ionization ; Chemistry ; Spina bifida ; Pathology ; Biology ; Medicine ; Chemical ionization ; Pregnancy ; Chromatography ; Ionization ; Genetics Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Metabolism and Genetic Disorders
Authors: Valeria Tafintseva | Volha Shapaval | Margarita Smirnova | Achim Köhler
Source: Journal of Biophotonics (article, 2019-12-03)
Field: Chemistry — Analytical Chemistry

Extended multiplicative signal correction for FTIR spectral quality test and pre‐processing of infrared imaging data Spectral quality control is an important step in the analysis of infrared spectral data, however, often neglected in scientific literature. A frequently used quality test that was originally developed for infrared spectra of bacteria is provided by OPUS software from Bruker Optik GmbH. In this study, the OPUS quality test is applied to a large number of spectra of bacteria, yeasts and moulds and hyperspectral images of microorganisms. It is shown that the use of strict thresholds for parameters of the OPUS quality test leads to discarding too many spectra. A strategy for optimizing parameters thresholds of the OPUS quality test is provided and a novel approach for spectral quality testing based on extended multiplicative signal correction (EMSC) is suggested. For all the data sets considered in our study, the EMSC quality test is shown to be the best among different alternatives of OPUS quality test provided. Hyperspectral imaging ; Quality (philosophy) ; Multiplicative function ; Computer science ; Mathematics ; Biological system ; Pattern recognition (psychology) ; Artificial intelligence ; Physics ; Biology Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Listeria monocytogenes in Food Safety
Authors: Praew Suppajariyawat | Ana Flávia Belchior de Andrade | Mathieu Elie | Mark Baron | José González-Rodrı́guez
Source: Open Chemistry (article, 2019-03-29)
Field: Chemistry — Spectroscopy

The Use Of Chemical Composition And Additives To Classify Petrol And Diesel Using Gas Chromatography–Mass Spectrometry And Chemometric Analysis: A Uk Study Abstract The identification of the fuel found in a crime scene and establishing its source is important for forensic investigations. In this study petrol and diesel samples were analysed in order to identify chemical composition and additives with the aim of obtaining a set of markers or compounds that will allow forensic scientists to identify fuel sources. The study was performed using petrol and diesel sold in the city of Lincoln (UK) during four seasons (winter, spring, summer, autumn).Diesel samples, representing eight different brands were analyzed by gas chromatography−mass spectrometry (GC−MS) and principal component analysis (PCA). From the GC–MS analytical results, MTBE and ETBE were identified as the additive more preferably added in super unleaded petrol samples that can be used to aid in separation and identification. In diesel, the distribution of FAME contents showed the effect of seasonal variation as these were found in all spring, summer and autumn samples, but not found in all winter ones. The selection of a reduced number of key fuel compounds and additives was also shown to be sufficient to achieve a high level of classification among the different fuel samples. Leave–one–out cross–validation was applied in order to validate the results. Diesel fuel ; Gasoline ; Gas chromatography ; Gas chromatography–mass spectrometry ; Mass spectrometry ; Environmental science ; Principal component analysis ; Chemistry ; Chromatography ; Environmental chemistry ; Mathematics ; Organic chemistry ; Statistics Mass Spectrometry Techniques and Applications ; Microbial bioremediation and biosurfactants ; Forensic Fingerprint Detection Methods
Authors: Brian C. Searle | Kristian E. Swearingen | Christopher A. Barnes | Tobias Schmidt | Siegfried Gessulat | Bernhard Küster | Mathias Wilhelm
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2019-06-27)
Field: Chemistry — Spectroscopy

Generating high-quality libraries for DIA-MS with empirically-corrected peptide predictions ABSTRACT Data-independent acquisition approaches typically rely on sample-specific spectrum libraries requiring offline fractionation and tens to hundreds of injections. We demonstrate a new library generation workflow that leverages fragmentation and retention time prediction to build libraries containing every peptide in a proteome, and then refines those libraries with empirical data. Our method specifically enables rapid library generation for non-model organisms, which we demonstrate using the malaria parasite Plasmodium falciparum , and non-canonical databases, which we show by detecting missense variants in HeLa. Workflow ; Computer science ; Proteome ; Plasmodium falciparum ; Fragmentation (computing) ; Fractionation ; Computational biology ; Peptide ; Sample (material) ; Data mining ; Database ; Biology ; Malaria ; Chemistry ; Chromatography ; Bioinformatics ; Operating system ; Biochemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Bacterial Identification and Susceptibility Testing
Authors: Lukáš Vlček | Maxim Ziatdinov | Artem Maksov | Alexander Tselev | Arthur P. Baddorf | Sergei V. Kalinin | Rama K. Vasudevan
Source: ACS Nano (article, 2019-01-04)
Field: Materials Science — Materials Chemistry

Learning from Imperfections: Predicting Structure and Thermodynamics from Atomic Imaging of Fluctuations In materials characterization, traditionally a single experimental sample is used to derive information about a single point in the composition space, while the imperfections, impurities, and stochastic details of material structure are deemed irrelevant or complicating factors in the analysis. Here we demonstrate that atomic-scale studies of a single nominal composition can provide information about microstructures and thermodynamic response over a finite area of chemical space. Using the principles of statistical inference, we develop a framework for incorporating structural fluctuations into statistical mechanical models and use it to solve the inverse problem of deriving effective interatomic interactions responsible for elemental segregation in a La<sub>5/8</sub>Ca<sub>3/8</sub>MnO<sub>3</sub> thin film. The results are further analyzed by a variational autoencoder to detect anomalous behavior in the composition phase diagram. This study provides a framework for creating generative models from a combination of multiple experimental data and provides direct insight into the driving forces for cation segregation in manganites. Statistical physics ; Characterization (materials science) ; Inference ; Interatomic potential ; Atomic units ; Phase diagram ; Space (punctuation) ; Materials science ; Inverse ; Material properties ; Computer science ; Phase (matter) ; Physics ; Thermodynamics ; Nanotechnology ; Artificial intelligence ; Mathematics ; Molecular dynamics ; Quantum mechanics Machine Learning in Materials Science ; Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides
Authors: Mohamed A. Salem | Rehab G. El-Sharkawy | Mohamed I. Ayad | Mahmoud Y. Elgendy
Source: Journal of Sol-Gel Science and Technology (article, 2019-06-26)
Field: Chemistry — Organic Chemistry

Silver nanoparticles deposition on silica, magnetite, and alumina surfaces for effective removal of Allura red from aqueous solutions Freundlich equation ; Adsorption ; Aqueous solution ; Langmuir ; Silver nanoparticle ; Chemical engineering ; Materials science ; Nanoparticle ; Magnetite ; Endothermic process ; Fourier transform infrared spectroscopy ; Chemistry ; Nuclear chemistry ; Inorganic chemistry ; Nanotechnology ; Organic chemistry ; Metallurgy Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Nitin Khandelwal | Nisha Singh | Ekta Tiwari | Gopala Krishna Darbha
Source: RSC Advances (article, 2019-01-01)
Field: Chemistry — Organic Chemistry

Novel synthesis of a clay supported amorphous aluminum nanocomposite and its application in removal of hexavalent chromium from aqueous solutions A bentonite supported amorphous aluminum (B-Al) nanocomposite was synthesized by the NaBH<sub>4</sub> reduction method in an ethanol-water interfacial solution and characterized with SEM, TEM, XRD, FT-IR and XRF. Surface morphology and line scans obtained from TEM imaging suggest the successful synthesis of the nanocomposite while XRF data shows a drastic change in Al concentration in the synthesized nanocomposite with respect to raw bentonite. This synthesized nanocomposite was further utilized for the removal of hexavalent chromium (Cr(vi)) from aqueous solutions. The very high removal efficiency of the composite for Cr(vi) (<i>i.e.</i> 49.5 mg g<sup>-1</sup>) was revealed by the Langmuir sorption isotherm. More than 90% removal of Cr(vi) in just 5 minutes of interaction suggests very fast removal kinetics. Inner sphere complexation and coprecipitation of Cr(vi) can be concluded as major removal mechanisms. No influence of ionic strength suggests inner sphere complexation dominated in Cr(vi) uptake. pH of the solution didn't influence the sorption much but comparatively the removal was higher under alkaline conditions (99.4%) than under acidic conditions (93.7%). The presence of humic acid and bicarbonate ions reduced the sorption significantly. The final product, Cr-Al(OH)<sub>3</sub> results in precipitation by forming alum which indicates that clay supported amorphous aluminum nanocomposites can be considered as potential sorbents for toxic metal ions in the environment. Hexavalent chromium ; Nanocomposite ; Aqueous solution ; Amorphous solid ; Aluminium ; Materials science ; Chromium ; Chemical engineering ; Nuclear chemistry ; Chemistry ; Metallurgy ; Nanotechnology ; Organic chemistry ; Engineering Nanomaterials for catalytic reactions ; Adsorption and biosorption for pollutant removal ; Environmental remediation with nanomaterials
Authors: Musbaudeen O. Bamgbopa | Jesper Edberg | Isak Engquist | Magnus Berggren | Klas Tybrandt
Source: Journal of Materials Chemistry A (article, 2019-01-01)
Field: Materials Science — Polymers and Plastics

Understanding the characteristics of conducting polymer-redox biopolymer supercapacitors A model is developed to explain and predict the characteristics of conducting polymer-redox biopolymer supercapacitors. Biopolymer ; Supercapacitor ; Redox ; Polymer ; Conductive polymer ; Materials science ; Nanotechnology ; Polymer science ; Chemical engineering ; Chemistry ; Capacitance ; Composite material ; Electrode ; Engineering ; Metallurgy ; Physical chemistry Conducting polymers and applications ; Supercapacitor Materials and Fabrication ; Electrochemical sensors and biosensors
Authors: American Welding Society
Source: Welding Journal (article, 2019-03-01)
Field: Materials Science — Metals and Alloys

Weldability of Duplex Stainless Steels - Thermal Cycle and Nitrogen Effects Much development work has been performed worldwide on the welding of duplex stainless steels (DSSs), where losses in base metal nitrogen during welding have been compensated by filler metal and nitrogen additions to the shielding gas. However, some heat-affected zone (HAZ) microstructural changes have not always responded consistently to nitrogen mixtures added to the shielding gas. In this work, DSS weld microstructures were investigated as a function of weld thermal cycles and shielding gas nitrogen content. Physical simulations, actual gas tungsten arc welding (GTAW) in controlled atmospheres, and entrapped nitrogen measurements were used to relate to the weld austenite-to-ferrite (A/F) phase ratios. Results showed the thermal cycles had a stronger effect on the weld A/F ratio than shielding gas nitrogen content. Physical simulations and actual GTAW trials also showed the A/F ratio changes in the opposite way in the fusion zone than in the HAZ. Reheating was also found to have an important effect on the microstructure. The above findings should allow fabricators to better design the welding process with DSS. Better control of nitrogen-containing shielding gas mixtures, along with heat input limitations, should result in more consistent weld properties and wider use of DSS by industry. Weldability ; Duplex (building) ; Metallurgy ; Materials science ; Welding ; Thermal ; Nitrogen ; Chemistry ; Thermodynamics Hydrogen embrittlement and corrosion behaviors in metals ; Welding Techniques and Residual Stresses ; Corrosion Behavior and Inhibition