jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Alison Scott | Courtney E. Chandler | Shane R. Ellis | Ron M. A. Heeren | Robert K. Ernst
Source: Scientific Reports (article, 2019-12-27)
Field: Chemistry — Spectroscopy

Maintenance of Deep Lung Architecture and Automated Airway Segmentation for 3D Mass Spectrometry Imaging Mass spectrometry imaging (MSI) is a technique for mapping the spatial distributions of molecules in sectioned tissue. Histology-preserving tissue preparation methods are central to successful MSI studies. Common fixation methods, used to preserve tissue morphology, can result in artifacts in the resulting MSI experiment including delocalization of analytes, altered adduct profiles, and loss of key analytes due to irreversible cross-linking and diffusion. This is especially troublesome in lung and airway samples, in which histology and morphology is best interpreted from 3D reconstruction, requiring the large and small airways to remain inflated during analysis. Here, we developed an MSI-compatible inflation containing as few exogenous components as possible, forgoing perfusion, fixation, and addition of salt solutions upon inflation that resulted in an ungapped 3D molecular reconstruction through more than 300 microns. We characterized a series of polyunsaturated phospholipids (PUFA-PLs), specifically phosphatidylinositol (-PI) lipids linked to lethal inflammation in bacterial infection and mapped them in serial sections of inflated mouse lung. PUFA-PIs were identified using spatial lipidomics and determined to be determinant markers of major airway features using unsupervised hierarchical clustering. Deep lung architecture was preserved using this inflation approach and the resulting sections are compatible with multiple MSI modalities, automated interpretation software, and serial 3D reconstruction. Mass spectrometry imaging ; Lipidomics ; Fixation (population genetics) ; Pathology ; Biology ; Computer science ; Computational biology ; Chemistry ; Mass spectrometry ; Bioinformatics ; Medicine ; Chromatography ; Biochemistry Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Advanced Proteomics Techniques and Applications
Authors: Lorenzo Gentiluomo | Vanessa Schneider | Dierk Roessner | Wolfgang Frieß
Source: Scientific Reports (article, 2019-10-18)
Field: Chemistry — Spectroscopy

Coupling Multi-Angle Light Scattering to Reverse-Phase Ultra-High-Pressure Chromatography (RP-UPLC-MALS) for the characterization monoclonal antibodies Multi-angle light scattering coupled with size-exclusion chromatography (SEC-MALS) is a standard approach for protein characterization. Recently MALS detection has been coupled with ion-exchange chromatography (IEX) which demonstrated the feasibility and high value of MALS in combination with non-sized-based fractionation methods. In this study we coupled reverse-phase ultra-high pressure liquid chromatography (RP-UPLC) with a low-dispersion MALS detector for the characterization of intact monoclonal antibody (mAbs) and their fragments. We confirmed a constant refractive index increment value for mAbs in RP gradients, in good agreement with the values in literature for other classes of proteins. We showed that the impurities eluting from a RP column can often be related to aggregated species and we confirmed that in most cases those oligomers are present also in SEC-MALS. Yet, in few cases small aggregates fractions in RP-UPLC are an artifact. In fact, proteins presenting thermal and physical stability not suitable for the harsh condition applied during the RP separation of mAbs (i.e. organic solvents at high temperature) can aggregate. Further, we applied RP-UPLC-MALS during a long term stability studies. The different principle of separation used in RP-UPLC- MALS provides an additional critical level of protein characterization compared to SEC-MALS and IEX-MALS. Size-exclusion chromatography ; Chromatography ; Multiangle light scattering ; Chemistry ; High-performance liquid chromatography ; Dynamic light scattering ; Light scattering ; Fractionation ; Monoclonal antibody ; Analytical Chemistry (journal) ; Gel permeation chromatography ; Ion chromatography ; Materials science ; Nanoparticle ; Polymer ; Scattering ; Nanotechnology ; Organic chemistry ; Antibody ; Optics Analytical Chemistry and Chromatography ; Protein purification and stability ; Monoclonal and Polyclonal Antibodies Research
Authors: Mateusz Kowalcze | Małgorzata Jakubowska
Source: Monatshefte für Chemie - Chemical Monthly (article, 2019-05-10)
Field: Chemistry — Electrochemistry

Multivariate approach in voltammetric identification and simultaneous determination of eugenol, carvacrol, and thymol on boron-doped diamond electrode The paper presents multivariate partial least-squares calibration model defined for the identification and simultaneous determination of phenolic terpenoids—eugenol, carvacrol, and thymol—by means of the differential pulse voltammetry. For the first time, using boron-doped diamond electrode signal, electrochemical distinction of carvacrol and thymol, despite the short distance between the peaks (15 mV), was described. The analytes’ concentrations applied in the calibration model were selected using the 3-factorial central composite design. The multivariate partial least-squares model, with optimized data pre-processing, was used for determination of eugenol, carvacrol, and thymol in the concentration ranges of 0.77–13.86, 0.58–10.40, and 0.73–7.32 mg/dm3, respectively. The quality of the method, expressed by the root-mean-squared error of calibration was 0.55, 0.20, and 0.26 mg/dm3 for the specified analytes. The recovery in the analysis of the pure signals was 98.92%, 101.62%, and 101.46%, what confirmed the possibility of clearly distinguishing the thymol and carvacrol peaks. In the spiked honey samples, the accuracy of eugenol, carvacrol, and thymol determination, expressed by the root-mean-squared error of prediction, was in the range 0.20–0.83 mg/dm3, and recovery in the range 80.9–111.9%. Application of the presented model not only enables electrochemical identification and simultaneous determination of eugenol, carvacrol, and thymol, but also allows rapid, accurate, and low-cost verification of authenticity of the commercial products. Thymol ; Carvacrol ; Eugenol ; Chemistry ; Partial least squares regression ; Analytical Chemistry (journal) ; Chromatography ; Mathematics ; Statistics ; Organic chemistry ; Essential oil Electrochemical Analysis and Applications ; Essential Oils and Antimicrobial Activity ; Pesticide Residue Analysis and Safety
Authors: Amir M. Horr
Source: Mathematical Problems in Engineering (article, 2019-01-01)
Field: Materials Science — Materials Chemistry

Computational Evolving Technique for Casting Process of Alloys The challenging task of bringing together the advanced computational models (with high accuracy) with reasonable computational time for the practical simulation of industrial process applications has promoted the introduction of innovative numerical methods in recent decades. The time and efforts associated with the accurate numerical simulations of manufacturing processes and the sophisticated multiphysical and multiscale nature of these processes have historically been challenging for mainstream industrial numerical tools. In particular, the numerical simulations of industrial continuous and semicontinuous casting processes for light metal alloys have broadly been reinvigorated to investigate the optimization of casting processes. The development of advanced numerical techniques (e.g., multiscale/physical, finite zoning, and evolving domain techniques) for industrial process simulations including the transient melt flow, heat transfer, and evolution of stress/strain and damage during continuous casting processes have endeavored many new opportunities. However, smarter and broader improvements are needed to capture the underlying physical/chemical phenomena including multiscale/physical transient fluid‐thermal‐mechanical coupling and dynamic heat‐transfer changes during these processes. Within this framework, the cooling system including its fluid flow and its characteristic heat transfer has to be modelled. In the research work herein, numerical studies of a novel transient evolving technique including the thermal‐mechanical phenomena and Heat Transfer Coefficient (HTC) estimation using empirical and reverse analyses are presented. The phase change modeling during casting process including liquid/solid interface and also the implementation of dynamic HTC curves are also considered. One of the main contributions of this paper is to show the applicability and reliability of the newly developed evolving numerical simulation approach for in‐depth investigations of continuous casting processes. Heat transfer ; Process (computing) ; Computer science ; Transient (computer programming) ; Casting ; Mechanical engineering ; Transport phenomena ; Materials science ; Mechanics ; Engineering ; Physics ; Metallurgy Solidification and crystal growth phenomena ; Phase Change Materials Research ; Metallurgical Processes and Thermodynamics
Authors: Md Nasim Rana | Nazrul Islam | S. K. Nath | Atanu Kumar Das | Md Ashaduzzaman | Md. Iftekhar Shams
Source: Journal of Wood Science (article, 2019-10-17)
Field: Materials Science — Polymers and Plastics

Properties of low-density cement-bonded composite panels manufactured from polystyrene and jute stick particles Abstract This study was conducted to evaluate the properties of cement-bonded composite (CBC) manufactured using jute stick particles and expanded polystyrene (EPS) beads to reduce the density of CBC for mitigating the main limitation of CBC in its applications. The CBCs were manufactured by using cement, jute stick particle, EPS and jute fiber by cold pressing having the pressure of 5 MPa and pressing time of 24 h. CBCs were also manufactured by replacing the jute stick particles with EPS beads, the processing conditions remaining the same. There were at least 5 replications for each type of board. Waste jute fibers were added for improving the degenerated mechanical properties of CBC caused by the addition of EPS beads. Important physical properties, i.e., density, water absorption (WA) and thickness swelling (TS) and mechanical properties, i.e., modulus of elasticity (MOE) and modulus of rupture (MOR) of the manufactured CBCs were tested following the Malaysian Standards. Higher percentage of EPS beads significantly reduced the density of CBCs and the lowest density (0.91 ± 0.02 g/cm 3 ) was found when the EPS beads replaced 30% jute stick particles. As expected, mechanical properties decreased with the gradual replacement of jute stick particles by EPS beads. However, the degraded mechanical properties significantly increased when waste jute fibers were added in the CBCs. Addition of EPS beads in CBCs reduced the density, which might increase the potentiality for the utilization of cement-bonded composites for various applications. Materials science ; Composite material ; Composite number ; Pressing ; Young's modulus ; Cement ; Absorption of water ; Expanded polystyrene ; Swelling ; Flexural strength ; Polystyrene ; Particle size ; Fiber ; Polymer Natural Fiber Reinforced Composites ; Innovative concrete reinforcement materials ; Structural Behavior of Reinforced Concrete
Authors: Krzysztof Przybył | P. Boniecki | K. Koszela | Łukasz Gierz | Mateusz Łukomski
Source: Czech Journal of Food Sciences (article, 2019-04-30)
Field: Chemistry — Analytical Chemistry

Computer vision and artificial neural network techniques for classification of damage in potatoes during the storage process The research methodology consists of several stages to develop a noninvasive method of identifying the turgor of potato tubers during the storage. During the first stage, a graphic database (set of training data) has been created for selected varieties of potatoes. As a next step, special proprietary software called 'PID system' was used together with a commercial MATLAB package to extract parameters defining the digital image descriptors. This included: hue space models, shape coefficient and image texture. Thirdly, Artificial Neural Network (ANN) training was conducted with the use of Statistica and MATLAB tools. As a result of the analysis, a neural model has been obtained, which had the greatest classification features. Artificial neural network ; MATLAB ; Artificial intelligence ; Computer science ; Process (computing) ; Pattern recognition (psychology) ; Set (abstract data type) ; Software ; Digital image ; Hue ; Image processing ; Machine learning ; Image (mathematics) ; Data mining Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Potato Plant Research
Authors: Helin Xu | Wenjing Pei | Xueqin Li | Jinli Zhang
Source: Frontiers in Chemistry (article, 2019-11-14)
Field: Materials Science — Materials Chemistry

Highly Efficient Adsorption of Phenylethanoid Glycosides on Mesoporous Carbon PhGs are the major active compounds of <i>Cistanche tubulosa</i>, and it is extremely desirable for obtaining high purification of PhGs by adsorption from their extracts. To explore highly efficient adsorption of PhGs, a novel adsorption material for the efficient separation and purification of phenylethanoid glycosides (PhGs) from <i>Cistanche tubulosa</i> was explored. The three mesoporous carbons of ordered mesoporous carbon (CMK-3), disordered mesoporous carbon (DMC), and three-dimensional cubic mesoporous carbon (CMK-8) were compared for adsorption of PhGs. Meanwhile, adsorption isotherms, adsorption kinetics, and the optimization of adsorption conditions were investigated. The results indicated that CMK-3 showed the highest adsorption capacity of 358.09 ± 4.13 mg/g due to its high specific surface area, large pore volume and oxygen-containing functional groups. The experimental data can be accurately described using the Langmuir model and pseudo-second-order model. The intra-particle diffusion model suggested that the rate-limiting steps of adsorption were intra-particle diffusion. Adsorption ; Mesoporous material ; Phenylethanoid ; Chemical engineering ; Materials science ; Diffusion ; Chemistry ; Organic chemistry ; Glycoside ; Catalysis ; Thermodynamics Mesoporous Materials and Catalysis ; Clay minerals and soil interactions ; Zeolite Catalysis and Synthesis
Authors: Katarzyna Krukiewicz | Magdalena Chudy | Stephen H. Gregg | Manus Biggs
Source: Polymers (article, 2019-01-05)
Field: Materials Science — Polymers and Plastics

The Synergistic Effects of Gold Particles and Dexamethasone on the Electrochemical and Biological Performance of PEDOT Neural Interfaces Although neural devices have shown efficacy in the treatment of neurodegenerative diseases, their functionality is limited by the inflammatory state and glial scar formation associated with chronic implantation. The aim of this study was to investigate neural electrode performance following functionalization with an anti-inflammatory coating derived from a conducting polymer poly(3,4-ethylenedioxythiophene) (PEDOT) matrix doped with dexamethasone (Dex) and decorated with Au particles. Pristine PEDOT, PEDOT-Dex and their gold-decorated analogues (PEDOT/Au and PEDOT-Dex/Au) were formulated by electrochemical deposition and characterized with respect to electrode electrochemical properties, surface morphology and biocompatibility towards primary neural cells. Through a process of gold deposition, it was possible to eliminate the initial burst release observed in PEDOT-Dex and maintain a stable, stepwise increase in Dex elution over 7 days. The released amounts of Dex exceeded the concentrations considered as therapeutic for both PEDOT-Dex and PEDOT-Dex/Au. The results clearly indicated that the presence of either Dex or Au particles facilitated the outgrowth of neurites. Finally, it was shown that the application of composite materials, such as PEDOT-Dex/Au, is an efficient way to improve the efficacy of neural interfaces in vitro. PEDOT:PSS ; Materials science ; Biocompatibility ; Electrochemistry ; Surface modification ; Nanotechnology ; Electrode ; Conductive polymer ; Poly(3,4-ethylenedioxythiophene) ; Deposition (geology) ; Chemical engineering ; Polymer ; Chemistry ; Composite material ; Metallurgy ; Layer (electronics) Conducting polymers and applications ; Neuroscience and Neural Engineering ; Advanced Sensor and Energy Harvesting Materials
Authors: Miguel Lago | Raquel Sendón | Juana Bustos | M.T. Nieto | Perfecto Paseiro Losada | Ana Rodríguez Bernaldo de Quirós
Source: Molecules (article, 2019-10-07)
Field: Chemistry — Organic Chemistry

Migration Studies of Two Common Components of UV-curing Inks into Food Simulants The Rapid Alert System for Food and Feed (RASFF) has reported many cases of different UV curing inks components in foodstuffs during the last few years. These contaminants reach foodstuffs mainly by set-off, their principal migration mechanism from the package. Under this premise, this work has tried to characterize the process of migration of two common UV ink components: a photoinitiator (4-Methylbenzophenone) and a coinitiator (Ethyl-4-(dimethylamino) benzoate), from the most common plastic material used in food packaging low-density polyethylene (LDPE) into six different food simulants. The migration kinetics tests were performed at four different common storage temperatures, obtaining the key migration parameters for both molecules: the coefficients of diffusion and partition. The migration process was highly dependent on the storage conditions, the photoinitiator properties and the pH of the foodstuff. Photoinitiator ; Low-density polyethylene ; Curing (chemistry) ; Food packaging ; Materials science ; Polyethylene ; Food products ; Chemical engineering ; Chemistry ; Composite material ; Polymer ; Food science ; Monomer Photopolymerization techniques and applications ; Additive Manufacturing and 3D Printing Technologies ; Microplastics and Plastic Pollution
Authors: Zhiqiang Zhu | Li-Jin Xiao | Zongbo Xie | Zhanggao Le
Source: Chinese Journal of Organic Chemistry (article, 2019-01-01)
Field: Chemistry — Organic Chemistry

Recent Advances in the <i>α</i>-C(sp<sup>3</sup>)-H Bond Functionalization of Glycine Derivatives -, , . , , -C(sp 3 )-H - -. Chemistry ; Surface modification ; Glycine ; Medicinal chemistry ; Stereochemistry ; Combinatorial chemistry ; Biochemistry ; Amino acid ; Physical chemistry Catalytic C–H Functionalization Methods ; Chemical Synthesis and Analysis ; Fluorine in Organic Chemistry
Authors: Daniela Blanco | Bryan Lee | Miguel A. Modestino
Source: ChemRxiv (preprint, 2019-05-08)
Field: Chemistry — Electrochemistry

Optimizing Organic Electrosynthesis through Controlled Voltage Dosing and Artificial Intelligence Organic electrocatalysis can transform the chemical industry by introducing new, electricity-driven processes that are more energy efficient and that can be easily integrated with renewable energy sources. However, their deployment is severely hindered by the difficulties of controlling selectivity and achieving a large energy conversion efficiency at high current density, due to the low solubility of organic reactants in practical electrolytes. This control can be improved by carefully balancing the mass transport processes and electrocatalytic reaction rates at the electrode diffusion layer through pulsed electrochemical methods. In this study, we explore these methods in the context of the electrosynthesis of adiponitrile, the largest organic electrochemical process in industry. Systematically exploring voltage pulses in the timescale between 5-150 ms, led to a 20% increase in production of ADN and a 250% increase in relative selectivity with respect to the state-of-the-art constant voltage process. Moreover, combining this systematic experimental investigation with artificial intelligence (AI) tools allowed us to rapidly discover drastically improved electrosynthetic conditions, reaching improvements of 30% and 325% in ADN production rates and selectivity, respectively. This powerful AI-enhanced experimental approach represents a new paradigm in electrocatalysis research that can accelerate the deployment of electrochemical manufacturing processes. Electrosynthesis ; Context (archaeology) ; Electrocatalyst ; Process engineering ; Computer science ; Electrochemistry ; Nanotechnology ; Materials science ; Chemistry ; Electrode ; Engineering Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Hoonjae Lee | Julius Juhyun Chung | Joonyeol Lee | Seong‐Gi Kim | Jae‐Ho Han | Jaeseok Park
Source: IEEE Transactions on Medical Imaging (article, 2019-02-12)
Field: Materials Science — Materials Chemistry

Model-Based Chemical Exchange Saturation Transfer MRI for Robust z-Spectrum Analysis This paper introduces a novel, model-based chemical exchange saturation transfer (CEST) magnetic resonance imaging (MRI), in which asymmetric spectra of interest are directly estimated from complete or incomplete measurements by incorporating subspace-based spectral signal decomposition into the measurement model of CEST MRI for a robust z-spectrum analysis. Spectral signals are decomposed into symmetric and asymmetric components. The symmetric component, which varies smoothly, is delineated by the linear superposition of a finite set of vectors in a basis trained from the simulated (Lorentzian) signal vectors augmented with data-driven signal vectors, while the asymmetric component is to be inherently lower than or equal to zero due to saturation transfer phenomena. Spectral decomposition is performed directly on the measured spectral data by solving a constrained optimization problem that employs the linearized spectral decomposition model for the symmetric component and the weighted Frobenius norm regularization for the asymmetric component while utilizing additional spatial sparsity and low-rank priors. The simulations and in vivo experiments were performed to demonstrate the feasibility of the proposed method as a reliable molecular MRI. Superposition principle ; Matrix decomposition ; Subspace topology ; Algorithm ; Biological system ; Mathematics ; Computer science ; Nuclear magnetic resonance ; Physics ; Mathematical analysis Lanthanide and Transition Metal Complexes ; Advanced MRI Techniques and Applications ; Electron Spin Resonance Studies