jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Giuseppe Bonifazi | Ludovica Fiore | Riccardo Gasbarrone | Pierre Hennebert | Silvia Serranti
Source: Recycling (article, 2021-08-25)
Field: Chemistry — Analytical Chemistry

Detection of Brominated Plastics from E-Waste by Short-Wave Infrared Spectroscopy In this work, the application of Short-Wave Infrared (SWIR: 1000–2500 nm) spectroscopy was evaluated to identify plastic waste containing brominated flame retardants (BFRs) using two different technologies: a portable spectroradiometer, providing spectra of single spots, and a hyperspectral imaging (HSI) platform, acquiring spectral images. X-ray Fluorescence (XRF) analysis was preliminarily performed on plastic scraps to analyze their bromine content. Chemometric methods were then applied to identify brominated plastics and polymer types. Principal Component Analysis (PCA) was carried out to explore collected data and define the best preprocessing strategies, followed by Partial Least Squares—Discriminant Analysis (PLS-DA), used as a classification method. Plastic fragments were classified into “High Br content” (Br &gt; 2000 mg/kg) and “Low Br content” (Br &lt; 2000 mg/kg). The identified polymers were acrylonitrile butadiene styrene (ABS) and polystyrene (PS). Correct recognition of 89–90%, independently from the applied technique, was achieved for brominated plastics, whereas a correct recognition ranging from 81 to 89% for polymer type was reached. The study demonstrated as a systematic utilization of both the approaches at the industrial level and/or at laboratory scale for quality control can be envisaged especially considering their ease of use and the short detection response. Principal component analysis ; Hyperspectral imaging ; Polystyrene ; Acrylonitrile butadiene styrene ; Spectroradiometer ; Partial least squares regression ; Materials science ; Chemometrics ; Plastic waste ; Environmental science ; Polymer ; Chemistry ; Waste management ; Computer science ; Chromatography ; Artificial intelligence ; Composite material ; Optics ; Reflectivity ; Engineering Spectroscopy and Chemometric Analyses ; Recycling and Waste Management Techniques ; Cultural Heritage Materials Analysis
Authors: Alexander Kensert | Gilles Collaerts | Kyriakos Efthymiadis | Peter Van den Broeck | Gert Desmet | Deirdre Cabooter
Source: Journal of Chromatography A (article, 2021-03-23)
Field: Chemistry — Analytical Chemistry

Deep convolutional autoencoder for the simultaneous removal of baseline noise and baseline drift in chromatograms Autoencoder ; Smoothing ; Noise reduction ; Baseline (sea) ; Noise (video) ; Binary Golay code ; Pattern recognition (psychology) ; Mean squared error ; Artificial intelligence ; Reduction (mathematics) ; Discriminator ; Statistics ; Chemistry ; Computer science ; Algorithm ; Deep learning ; Mathematics Spectroscopy and Chemometric Analyses ; Fault Detection and Control Systems ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Federico Uliana | Matej Vizovišek | Laura Acquasaliente | Rodolfo Ciuffa | Andrea Fossati | Fabian Frommelt | Sandra Goetze | Bernd Wollscheid | Matthias Gstaiger | Vincenzo De Filippis | Ulrich auf dem Keller | Ruedi Aebersold
Source: Nature Communications (article, 2021-03-16)
Field: Chemistry — Spectroscopy

Mapping specificity, cleavage entropy, allosteric changes and substrates of blood proteases in a high-throughput screen Proteases are among the largest protein families and critical regulators of biochemical processes like apoptosis and blood coagulation. Knowledge of proteases has been expanded by the development of proteomic approaches, however, technology for multiplexed screening of proteases within native environments is currently lacking behind. Here we introduce a simple method to profile protease activity based on isolation of protease products from native lysates using a 96FASP filter, their analysis in a mass spectrometer and a custom data analysis pipeline. The method is significantly faster, cheaper, technically less demanding, easy to multiplex and produces accurate protease fingerprints. Using the blood cascade proteases as a case study, we obtain protease substrate profiles that can be used to map specificity, cleavage entropy and allosteric effects and to design protease probes. The data further show that protease substrate predictions enable the selection of potential physiological substrates for targeted validation in biochemical assays. Allosteric regulation ; Proteases ; Cleavage (geology) ; Computational biology ; Throughput ; Entropy (arrow of time) ; Computer science ; Chemistry ; Biology ; Biochemistry ; Enzyme ; Physics ; Thermodynamics Advanced Proteomics Techniques and Applications ; Viral Infectious Diseases and Gene Expression in Insects ; Protein purification and stability
Authors: Tanja Vidaković‐Koch | Tamara Miličić | Luka A. Živković | Hoon Seng Chan | Ulrike Krewer | Menka Petkovska
Source: Current Opinion in Electrochemistry (review, 2021-10-09)
Field: Chemistry — Electrochemistry

Nonlinear frequency response analysis: a recent review and perspectives The nonlinear frequency response analysis (NFRA) can be seen as an extension of electrochemical impedance spectroscopy. NFRA gives a full and detailed representation of the system response and can establish a connection between model parameters and the experimentally observed phenomena. In this article, different theoretical NFRA approaches and the most recent application examples are discussed. A simple electrochemical example is used to showcase the benefits and disadvantages of analyzing the system response by using different approaches. In addition, it was shown how to extract experimental harmonic values and analyze them. Nonlinear system ; Frequency response ; Electrical impedance ; Representation (politics) ; Harmonic ; Dielectric spectroscopy ; Computer science ; Extension (predicate logic) ; Biological system ; Electronic engineering ; Electrochemistry ; Physics ; Acoustics ; Electrode ; Engineering ; Electrical engineering Electrochemical Analysis and Applications ; Analytical Chemistry and Sensors ; Conducting polymers and applications
Authors: Yijia Wang | Amanda B. Hummon
Source: Journal of Biological Chemistry (review, 2021-08-28)
Field: Chemistry — Spectroscopy

MS imaging of multicellular tumor spheroids and organoids as an emerging tool for personalized medicine and drug discovery MS imaging (MSI) is a powerful tool in drug discovery because of its ability to interrogate a wide range of endogenous and exogenous molecules in a broad variety of samples. The impressive versatility of the approach, where almost any ionizable biomolecule can be analyzed, including peptides, proteins, lipids, carbohydrates, and nucleic acids, has been applied to numerous types of complex biological samples. While originally demonstrated with harvested organs from animal models and biopsies from humans, these models are time consuming and expensive, which makes it necessary to extend the approach to 3D cell culture systems. These systems, which include spheroid models, prepared from immortalized cell lines, and organoid cultures, grown from patient biopsies, can provide insight on the intersection of molecular information on a spatial scale. In particular, the investigation of drug compounds, their metabolism, and the subsequent distribution of their metabolites in 3D cell culture systems by MSI has been a promising area of study. This review summarizes the different ionization methods, sample preparation steps, and data analysis methods of MSI and focuses on several of the latest applications of MALDI-MSI for drug studies in spheroids and organoids. Finally, the application of this approach in patient-derived organoids to evaluate personalized medicine options is discussed. Drug discovery ; Organoid ; Computational biology ; Biomolecule ; Personalized medicine ; 3D cell culture ; Multicellular organism ; Chemistry ; Biology ; Cell ; Bioinformatics ; Biochemistry ; Cell biology Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Ion-surface interactions and analysis
Authors: Elizabeth C. Wittenborn | Michael A. Marletta
Source: International Journal of Molecular Sciences (review, 2021-05-21)
Field: Materials Science — Materials Chemistry

Structural Perspectives on the Mechanism of Soluble Guanylate Cyclase Activation The enzyme soluble guanylate cyclase (sGC) is the prototypical nitric oxide (NO) receptor in humans and other higher eukaryotes and is responsible for transducing the initial NO signal to the secondary messenger cyclic guanosine monophosphate (cGMP). Generation of cGMP in turn leads to diverse physiological effects in the cardiopulmonary, vascular, and neurological systems. Given these important downstream effects, sGC has been biochemically characterized in great detail in the four decades since its discovery. Structures of full-length sGC, however, have proven elusive until very recently. In 2019, advances in single particle cryo-electron microscopy (cryo-EM) enabled visualization of full-length sGC for the first time. This review will summarize insights revealed by the structures of sGC in the unactivated and activated states and discuss their implications in the mechanism of sGC activation. Guanylate cyclase ; GUCY1A3 ; Mechanism (biology) ; GUCY1B3 ; Chemistry ; Guanylate cyclase 2C ; GUCY2D ; Biochemistry ; Cell biology ; Biophysics ; Biology ; Enzyme ; Physics Enzyme Structure and Function ; Signaling Pathways in Disease ; Biochemical and Molecular Research
Authors: Peter Štacko | Tomáš Šolomek
Source: CHIMIA International Journal for Chemistry (review, 2021-10-11)
Field: Materials Science — Materials Chemistry

Photoremovable Protecting Groups: Across the Light Spectrum to Near-Infrared Absorbing Photocages We discuss the past decade of progress in the field of photoremovable protecting groups that allowed the development of photocages activatable by near-IR light and highlight the individual conceptual advancements that lead to general guidelines to design new such photoremovable protecting groups. We emphasize the importance of understanding the individual photochemical reaction mechanisms that was necessary to achieve this progress and provide an outlook of the subsequent steps to facilitate a swift translation of this research into clinical praxis. Since this issue of CHIMIA is dedicated to the late Prof. Thomas Bally, we decided to provide a personal perspective on the field to which he contributed himself. We tried to write this review with the general readership of CHIMIA in mind in a hope to pay a tribute to the extraordinary dedication and clarity with which Thomas Bally used to explain abstract chemical concepts to his students or colleagues. We are uncertain whether we matched such challenge but we believe that he would have liked such approach very much. CLARITY ; Audience measurement ; Perspective (graphical) ; Tribute ; Broad spectrum ; Praxis ; Field (mathematics) ; Computer science ; Engineering ethics ; Epistemology ; Environmental ethics ; Political science ; Chemistry ; Engineering ; Philosophy ; Law ; Artificial intelligence ; Combinatorial chemistry Photochromic and Fluorescence Chemistry ; Radical Photochemical Reactions ; Photodynamic Therapy Research Studies
Authors: David S. White | Sandipan Chowdhury | Vinay Idikuda | Ruohan Zhang | Scott T. Retterer | Randall H. Goldsmith | Baron Chanda
Source: Nature (article, 2021-06-30)
Field: Chemistry — Spectroscopy

cAMP binding to closed pacemaker ion channels is non-cooperative Biophysics ; Chemistry ; Cooperativity ; Ion channel ; Allosteric regulation ; Cooperative binding ; Ligand-gated ion channel ; Gene isoform ; Binding site ; Receptor ; Biochemistry ; Biology Mass Spectrometry Techniques and Applications ; Ion channel regulation and function ; Microfluidic and Capillary Electrophoresis Applications
Authors: Guolin Shi | Longfei Lin | Yuling Liu | Gongsen Chen | Yuting Luo | Yanqiu Wu | Hui Li
Source: RSC Advances (review, 2021-01-01)
Field: Chemistry — Analytical Chemistry

Pharmaceutical application of multivariate modelling techniques: a review on the manufacturing of tablets The tablet manufacturing process is a complex system, especially in continuous manufacturing (CM). It includes multiple unit operations, such as mixing, granulation, and tableting. In tablet manufacturing, critical quality attributes are influenced by multiple factorial relationships between material properties, process variables, and interactions. Moreover, the variation in raw material attributes and manufacturing processes is an inherent characteristic and seriously affects the quality of pharmaceutical products. To deepen our understanding of the tablet manufacturing process, multivariable modeling techniques can replace univariate analysis to investigate tablet manufacturing. In this review, the roles of the most prominent multivariate modeling techniques in the tablet manufacturing process are discussed. The review mainly focuses on applying multivariate modeling techniques to process understanding, optimization, process monitoring, and process control within multiple unit operations. To minimize the errors in the process of modeling, good modeling practice (GMoP) was introduced into the pharmaceutical process. Furthermore, current progress in the continuous manufacturing of tablets and the role of multivariate modeling techniques in continuous manufacturing are introduced. In this review, information is provided to both researchers and manufacturers to improve tablet quality. Multivariate statistics ; Process engineering ; Computer science ; Engineering ; Machine learning Spectroscopy and Chemometric Analyses ; Advanced Statistical Process Monitoring ; Drug Solubulity and Delivery Systems
Authors: Gelsomina Manganiello | Nicola Nicastro | Michele Caputo | Massimo Zaccardelli | Teodoro Cardi | Catello Pane
Source: Frontiers in Plant Science (article, 2021-02-24)
Field: Chemistry — Analytical Chemistry

Functional Hyperspectral Imaging by High-Related Vegetation Indices to Track the Wide-Spectrum Trichoderma Biocontrol Activity Against Soil-Borne Diseases of Baby-Leaf Vegetables Research has been increasingly focusing on the selection of novel and effective biological control agents (BCAs) against soil-borne plant pathogens. The large-scale application of BCAs requires fast and robust screening methods for the evaluation of the efficacy of high numbers of candidates. In this context, the digital technologies can be applied not only for early disease detection but also for rapid performance analyses of BCAs. The present study investigates the ability of different <i>Trichoderma</i> spp. to contain the development of main baby-leaf vegetable pathogens and applies functional plant imaging to select the best performing antagonists against multiple pathosystems. Specifically, sixteen different <i>Trichoderma</i> spp. strains were characterized both <i>in vivo</i> and <i>in vitro</i> for their ability to contain <i>R. solani, S. sclerotiorum</i> and <i>S. rolfsii</i> development. All <i>Trichoderma</i> spp. showed, <i>in vitro</i> significant radial growth inhibition of the target phytopathogens. Furthermore, biocontrol trials were performed on wild rocket, green and red baby lettuces infected, respectively, with <i>R. solani, S. sclerotiorum</i> and <i>S. rolfsii</i>. The plant status was monitored by using hyperspectral imaging. Two strains, Tl35 and Ta56, belonging to <i>T. longibrachiatum</i> and <i>T. atroviride</i> species, significantly reduced disease incidence and severity (DI and DSI) in the three pathosystems. Vegetation indices, calculated on the hyperspectral data extracted from the images of plant-<i>Trichoderma</i>-pathogen interaction, proved to be suitable to refer about the plant health status. Four of them (OSAVI, SAVI, TSAVI and TVI) were found informative for all the pathosystems analyzed, resulting closely correlated to DSI according to significant changes in the spectral signatures among health, infected and bio-protected plants. Findings clearly indicate the possibility to promote sustainable disease management of crops by applying digital plant imaging as large-scale screening method of BCAs' effectiveness and precision biological control support. Biology ; Hyperspectral imaging ; Trichoderma ; Biological pest control ; Horticulture ; Vegetation (pathology) ; Context (archaeology) ; Remote sensing Spectroscopy and Chemometric Analyses ; Essential Oils and Antimicrobial Activity ; Remote Sensing in Agriculture
Authors: G.S. Lekshmi | R. Tamilselvi | Karthika Prasad | Olha Bazaka | Igor Levchenko | Kateryna Bazaka | Mandhakini Mohandas
Source: Carbon letters (article, 2021-04-09)
Field: Materials Science — Materials Chemistry

Growth of rGO nanostructures via facile wick and oil flame synthesis for environmental remediation Graphene ; Materials science ; Petrochemical ; Adsorption ; Environmental remediation ; Chemical engineering ; Sunflower oil ; Oxide ; Environmental pollution ; Nanotechnology ; Organic chemistry ; Environmental science ; Environmental engineering ; Chemistry ; Contamination ; Metallurgy Graphene research and applications ; Graphene and Nanomaterials Applications ; Membrane Separation Technologies
Authors: Jerzy J. Jasielec
Source: Electrochem (article, 2021-04-05)
Field: Chemistry — Electrochemistry

Electrodiffusion Phenomena in Neuroscience and the Nernst–Planck–Poisson Equations This work is aimed to give an electrochemical insight into the ionic transport phenomena in the cellular environment of organized brain tissue. The Nernst–Planck–Poisson (NPP) model is presented, and its applications in the description of electrodiffusion phenomena relevant in nanoscale neurophysiology are reviewed. These phenomena include: the signal propagation in neurons, the liquid junction potential in extracellular space, electrochemical transport in ion channels, the electrical potential distortions invisible to patch-clamp technique, and calcium transport through mitochondrial membrane. The limitations, as well as the extensions of the NPP model that allow us to overcome these limitations, are also discussed. Nernst equation ; Planck ; Space (punctuation) ; Neurophysiology ; Electrochemistry ; Physics ; Neuroscience ; Chemistry ; Nanotechnology ; Biophysics ; Computer science ; Materials science ; Electrode ; Quantum mechanics ; Biology Electrochemical Analysis and Applications ; Ion channel regulation and function ; Neuroscience and Neural Engineering
Authors: Simona Filice | Corrado Bongiorno | Sebania Libertino | Giuseppe Compagnini | Leon Gradoń | Daniela Iannazzo | Antonino La Magna | Silvia Scalese
Source: Materials (article, 2021-07-01)
Field: Materials Science — Biomaterials

Structural Characterization and Adsorption Properties of Dunino Raw Halloysite Mineral for Dye Removal from Water In this work, raw halloysite mineral from Dunino (Poland) has been characterized and tested as an efficient and low-cost adsorbent for dye removal from water. The morphology and structure of this clay were characterized using scanning electron microscopy (SEM) and transmission electron microscopy (TEM) and the chemical composition was evaluated by means of X-ray fluorescence spectroscopy (XRF), energy dispersive X-ray spectroscopy (EDX), and electron energy loss spectroscopy (EELS). The results showed that it is made up of both platy and tubular structures, mainly composed of Si, Al, and O. Iron oxide particles covering the platy structures were also observed. The surface charge of halloysite was measured by z-potential measurements and by the evaluation of the point of zero charge. The clay was tested as an adsorbent for the removal of positively and negatively charged dye molecules, i.e., methylene blue (MB) and methyl orange (MO), both separately and in a mixed-dye solution. Halloysite showed the ability to efficiently and selectively remove MB molecules by adsorption, both in a single-dye solution and in a mixed one. The adsorption of positive dyes on the clay surface mainly occurred through ion exchange at negatively charged sites on its surface. The possibility of regenerating the clay for further dye removal processes is also shown. Halloysite ; Adsorption ; Scanning electron microscope ; Transmission electron microscopy ; Materials science ; Spectroscopy ; Chemical engineering ; Platy ; Clay minerals ; Chemistry ; Analytical Chemistry (journal) ; Mineralogy ; Nanotechnology ; Chromatography ; Organic chemistry ; Composite material Clay minerals and soil interactions ; Iron oxide chemistry and applications ; Arsenic contamination and mitigation
Authors: Bowen Zheng | Han Ren | Sensong An | Hong Tang | Hang Li | Mohammad Haerinia | Yunxi Dong | Clayton Fowler | Hualiang Zhang
Source: IEEE Access (article, 2021-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tunable Metasurface With Dynamic Amplitude and Phase Control Tunable metasurfaces are of great potential for the next-generation electromagnetic systems (e.g. beamforming systems due to the capabilities for ultra-fast reconfiguration speed and agile beam programming on the go). The fundamental aspects of tunable metasurfaces laid on their freedom in manipulating the phase and amplitude of the outgoing wavefront. However, the current research heavily focused on the phase manipulation while left the amplitude manipulation capabilities of the metasurfaces barely explored. To unlock the full potential of tunable metasurfaces, in this article, a novel tunable metasurface design with the capability to control both amplitude and phase of transmitted wavefront has been designed, simulated, and characterized experimentally. By incorporating individual phase and amplitude control modules under the guidance of equivalent circuit models, the proposed metasurface achieved the arbitrary phase and amplitude tuning while maintaining reasonably low physical profile. The measurement results of fabricated samples validated the design procedure and fulfilled the flexibility in terms of phase and amplitude tuning, also paved the way towards achieving more powerful dynamic metasurfaces. Control reconfiguration ; Wavefront ; Amplitude ; Reconfigurability ; Phase (matter) ; Computer science ; Beamforming ; Flexibility (engineering) ; Agile software development ; Optics ; Electronic engineering ; Physics ; Telecommunications ; Engineering Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Antenna Design and Analysis