jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hye‐Yeon Song | So‐Ra Yoon | Yun-Mi Dang | Jisu Yang | In Min Hwang | Ji‐Hyoung Ha
Source: Scientific Reports (article, 2022-08-29)
Field: Chemistry — Analytical Chemistry

Nondestructive classification of soft rot disease in napa cabbage using hyperspectral imaging analysis Identification of soft rot disease in napa cabbage, an essential ingredient of kimchi, is challenging at the industrial scale. Therefore, nondestructive imaging techniques are necessary. Here, we investigated the potential of hyperspectral imaging (HSI) processing in the near-infrared region (900-1700 nm) for classifying napa cabbage quality using nondestructive measurements. We determined the microbiological and physicochemical qualitative properties of napa cabbage for intercomparison of HSI information, extracted HSI characteristics from hyperspectral images to predict and classify freshness, and established a novel approach for classifying healthy and rotten napa cabbage. The second derivative Savitzky-Golay method for data preprocessing was implemented, followed by wavelength selection using variable importance in projection scores. For multivariate data of the classification models, partial least square discriminant analysis (PLS-DA), support vector machine (SVM), and random forests were used for predicting cabbage conditions. The SVM model accurately distinguished the cabbage exhibiting soft rot disease symptoms from the healthy cabbage. This study presents the potential of HSI systems for separating soft rot disease-infected napa cabbages from healthy napa cabbages using the SVM model, especially under the most effective wavelengths (970, 980, 1180, 1070, 1120, and 978 nm), prior to processing. These results are applicable to industrial multispectral images. NAPA ; Hyperspectral imaging ; Support vector machine ; Pattern recognition (psychology) ; Partial least squares regression ; Linear discriminant analysis ; Artificial intelligence ; Multispectral image ; Remote sensing ; Computer science ; Mathematics ; Biology ; Machine learning ; Geography Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: Houssem Kallel | Karl Joulain
Source: Materials & Design (article, 2022-06-14)
Field: Materials Science — Polymers and Plastics

Design and thermal conductivity of 3D artificial cross-linked random fiber networks We propose a novel procedure to design three-dimensional (3D) printable cross-linked random fiber networks. Our procedure describes how to implement, in a novel way, a modified version of random-walk based algorithm using a combination of different free and open-source software programs. Second, we describe in detail a method based on an open-source finite-element software, to analyse the steady-state heat conduction and to compute the effective thermal conductivity for cross-linked fibrous structures immersed in vacuum. We apply this method to examine how the orientations of the fibers and the fiber volume fraction influence the effective thermal conductivity of 3D artificial cross-linked random glass fiber networks. Our numerical results show explicitly the direct link between the effective thermal conductivity and the percolating conduction paths through a 3D cross-linked fiber network. The proposed procedure for creating the 3D drawing and the one for volume meshing as well as the method for solving the steady-state heat conduction problem described in this paper can be extended to other 3D complex structures with closed surfaces. Thermal conduction ; Thermal conductivity ; Fiber ; Random walk ; Volume fraction ; Thermal ; Volume (thermodynamics) ; Materials science ; Software ; Computer science ; Mechanics ; Composite material ; Physics ; Thermodynamics ; Mathematics Textile materials and evaluations ; Composite Material Mechanics ; 3D Shape Modeling and Analysis
Authors: Zheyu Zhang | Yaoxiang Li | Chunxu Li | Zichun Wang | Ya Chen
Source: Sensors (article, 2022-02-20)
Field: Chemistry — Analytical Chemistry

Algorithm of Stability-Analysis-Based Feature Selection for NIR Calibration Transfer For conventional near-infrared spectroscopy (NIR) technology, even within the same sample, the NIR spectral signal can vary significantly with variation of spectrometers and the spectral collection environment. In order to improve the applicability and application of NIR prediction models, effective calibration transfer is essential. In this study, a stability-analysis-based feature selection algorithm (SAFS) for NIR calibration transfer is proposed, which is used to extract effective spectral band information with high stability between the master and slave instruments during the calibration transfer process. The stability of the spectrum bands shared between the master and slave instruments is used as the evaluation index, and the genetic algorithm was used to select suitable thresholds to filter out the spectral feature information suitable for calibration transfer. The proposed SAFS algorithm was applied to two near-infrared datasets of corn oil content and larch wood density. Simultaneously, its calibration transfer performances were compared with two classical feature selection methods. The effects of different preprocessing algorithms and calibration transfer algorithms were also assessed. The model with the feature variables selected by the SAFS obtained the best prediction. The SAFS algorithm can simplify the spectral data to be transferred and improve the transfer efficiency, and the universality of the SAFS allows it to be used to optimize calibration transfer in various situations. By combining different preprocessing and classic feature selection methods with this, the sensitivity of the correlation between spectral data and component information are improved significantly, as well as the effect of calibration transfer, which will be deeply developed. Feature selection ; Calibration ; Computer science ; Feature (linguistics) ; Preprocessor ; Stability (learning theory) ; Near-infrared spectroscopy ; Artificial intelligence ; Data pre-processing ; Pattern recognition (psychology) ; Transfer function ; Biological system ; Algorithm ; Mathematics ; Optics ; Engineering ; Machine learning ; Statistics ; Physics Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies
Authors: Jenhung Wang | Wai-Kok Choong | Ching-Tai Chen | Ting‐Yi Sung
Source: Scientific Reports (article, 2022-02-07)
Field: Chemistry — Spectroscopy

Calibr improves spectral library search for spectrum-centric analysis of data independent acquisition proteomics Identifying peptides and proteins from mass spectrometry (MS) data, spectral library searching has emerged as a complementary approach to the conventional database searching. However, for the spectrum-centric analysis of data-independent acquisition (DIA) data, spectral library searching has not been widely exploited because existing spectral library search tools are mainly designed and optimized for the analysis of data-dependent acquisition (DDA) data. We present Calibr, a spectral library search tool for spectrum-centric DIA data analysis. Calibr optimizes spectrum preprocessing for pseudo MS2 spectra, generating an 8.11% increase in spectrum-spectrum match (SSM) number and a 7.49% increase in peptide number over the traditional preprocessing approach. When searching against the DDA-based spectral library, Calibr improves SSM number by 17.6-26.65% and peptide number by 18.45-37.31% over two state-of-the-art tools on three different data sets. Searching against the public spectral library from MassIVE, Calibr improves state-of-the-art tools in SSM and peptide numbers by more than 31.49% and 25.24%, respectively, for two data sets. Our analyses indicate higher sensitivity of Calibr results from the use of various spectral similarity measures and statistical scores, coupled with machine learning-based statistical validation for FDR control. Calibr executable files including a graphical user-interface application are available at https://ms.iis.sinica.edu.tw/COmics/Software_CalibrWizard.html and https://sourceforge.net/projects/comics-calibr . Proteomics ; Computer science ; Computational biology ; Information retrieval ; Data science ; Bioinformatics ; Biology ; Genetics Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Advanced Biosensing Techniques and Applications
Authors: Jie Jin | Yin‐Ning Zhou | Zheng‐Hong Luo
Source: AIChE Journal (article, 2022-07-25)
Field: Chemistry — Organic Chemistry

Kinetic modeling of simultaneous polycondensation and free radical polymerization for polyurethane/poly(methyl methacrylate) interpenetrating polymer network Abstract A comprehensive kinetic Monte Carlo algorithm has been developed to investigate the formation process of a polyurethane/poly(methyl methacrylate) (PU/PMMA) interpenetrating polymer network (IPN), in which a component independent strategy is proposed to perform the simulation of simultaneous polycondensation and free radical polymerization. An empiric diffusion model based on the mass fraction of polymer is used to quantify the effect of diffusional limitations on MMA polymerization. Results show that the presence of acrylic monomers has little impact on the formation rate of PU, but the presence of the PU network can accelerate the polymerization of MMA. In addition, the effects of component mass ratio, acrylic cross‐linker concentration, and [NCO]/[OH] ratio on the IPN formation kinetics are investigated based on the kinetic model. It is believed that the as‐developed modeling strategy can be extended to other IPN systems and provide a better understanding of the interactions between chemically independent networks. Polyurethane ; Polymer chemistry ; Methyl methacrylate ; Polymerization ; Radical polymerization ; Polymer ; Materials science ; Interpenetrating polymer network ; Monomer ; Kinetics ; Methacrylate ; Condensation polymer ; Chemical engineering ; Composite material Advanced Polymer Synthesis and Characterization ; Polymer composites and self-healing ; Carbon dioxide utilization in catalysis
Authors: Lamis A. Attia | R. Gamal
Source: Journal of Molecular Liquids (article, 2022-11-24)
Field: Chemistry — Inorganic Chemistry

Fabrication of cobalt iron oxide alginate nanocomposite as an eco-friendly sorbent for Y(III) and Sr(II) removal from aqueous solution Nanocomposite ; Sorption ; Freundlich equation ; Materials science ; Aqueous solution ; Desorption ; Sorbent ; Langmuir ; Nuclear chemistry ; Chemical engineering ; Adsorption ; Analytical Chemistry (journal) ; Chemistry ; Composite material ; Organic chemistry Radioactive element chemistry and processing ; Chemical Synthesis and Characterization ; Extraction and Separation Processes
Authors: Micka Bah | Renaud Podor | R. Retoux | Fabian Delorme | Kevin Nadaud | Fabien Giovannelli | Isabelle Monot‐Laffez | A. Ayral
Source: Small (article, 2022-03-07)
Field: Materials Science — Materials Chemistry

Real‐Time Capturing of Microscale Events Controlling the Sintering of Lead‐Free Piezoelectric Potassium‐Sodium Niobate Sintering is a very important process in materials science and technological applications. Despite breakthroughs in achieving optimized piezoelectric properties, fundamentals of K<sub>0.5</sub> Na<sub>0.5</sub> NbO<sub>3</sub> (KNN) sintering are not yet fully understood, facing densification versus grain growth competition. At present, microscale events during KNN sintering under reducing atmospheres are real-time monitored using a High Temperature-Environmental Scanning Electron Microscope. A two contacting KNN particles model satisfying the Kingery and Berg's bulk diffusion model is reported. Dynamic events like individual grain growth and grain elimination process are explored through a postanalysis of recorded image series. The diffusion coefficient for oxygen vacancies of 10<sup>-8</sup> cm<sup>2</sup> s<sup>-1</sup> and average boundary mobility of 10<sup>-9</sup> cm<sup>4</sup> J<sup>-1</sup> s<sup>-1</sup> are reported for the KNN ceramics. Moreover, the local pore shrinkage is consistent with the Kingery and François's concept of pore stability except that pore curvatures are not all concave, convex or flat due to anisotropic grain-boundary energies. The global grain growth kinetics are described using parabolic and/or cubic laws. The effect of atmospheres and microstructure evolution on the intrinsic and extrinsic contributions to the dielectric response using Rayleigh's law is also explored. These results bring a new breath for KNN sintering studies in order to adapt the sintering process. Sintering ; Materials science ; Grain growth ; Microscale chemistry ; Grain boundary ; Ceramic ; Microstructure ; Shrinkage ; Grain boundary diffusion coefficient ; Scanning electron microscope ; Piezoelectricity ; Composite material ; Mineralogy ; Chemistry Ferroelectric and Piezoelectric Materials ; Acoustic Wave Resonator Technologies ; Electronic and Structural Properties of Oxides
Authors: Noureddine El Messaoudi | Abdelaziz El Mouden | Yasmine Fernine | Mohammed El Khomri | Amal Bouich | Nadia Faska | Zeynep Ciğeroğlu | Juliana Heloisa Pinê Américo‐Pinheiro | Amane Jada | Abdellah Lacherai
Source: Research Square (preprint, 2022-06-09)
Field: Chemistry — Organic Chemistry

Green synthesis of Ag2O nanoparticles using Punica granatum leaf extract for sulfamethoxazole antibiotic adsorption: characterization, experimental study, modeling, and DFT calculation Punica ; Adsorption ; Sulfamethoxazole ; Nanoparticle ; Chemistry ; Characterization (materials science) ; Antibiotics ; Nuclear chemistry ; Traditional medicine ; Organic chemistry ; Materials science ; Nanotechnology ; Biochemistry ; Medicine Nanomaterials for catalytic reactions ; Nanoparticles: synthesis and applications ; Multicomponent Synthesis of Heterocycles
Authors: Shabnam Alibakhshi | Ashraf Sadat Shahvelayati | Shabnam Sheshmani | Maryam Ranjbar | Saeid Souzangarzadeh
Source: Scientific Reports (article, 2022-07-20)
Field: Chemistry — Inorganic Chemistry

Design, synthesis, and characterization of a novel Zn(II)-2-phenyl benzimidazole framework for the removal of organic dyes A novel Zn (II) organic framework comprising 2-phenyl benzimidazole (ZPBIF-1) was synthesized by using a solvothermal method. The characterization of the synthesized MOF was performed utilizing XRD, SEM, FT-IR, <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, MS, XPS, TG/DTA, and N<sub>2</sub> sorption analysis. ZPBIF-1 was successfully utilized to remove Acid red 88, Basic Violet 14, Basic Blue 54, and Congo red dyes in aqueous solutions. In this study, some parameters, including adsorbent dosage, initial dye concentration, contact time, temperature, and pH, were examined. To evaluate the experimental data, Freundlich, Langmuir, Temkin, and Dubinin-Radushkevich isotherm models were used. In this case, Langmuir is the most suitable model. Several kinetic models, including First-order, pseudo-first-order, second-order, and Pseudo-second-order kinetic models, Elovich's, and Weber's intraparticle diffusion models, were utilized to comprehend the detailed adsorption process. According to the pseudo-second-order kinetic model, dye sorption kinetics is best described. In addition, thermodynamic parameters like enthalpy (ΔH°), Gibbs free energy (ΔG°), and entropy (ΔS°) were also achieved and analyzed. The experimental studies thus suggest that Zn (II) metal-organic framework based on 2-phenyl benzimidazole could be a promising candidate for eliminating dyes from aqueous solution. Hence, the experimental studies suggest that a Zn (II) metal-organic framework based on 2-phenylbenzimidazole could be a promising candidate for eliminating dyes from aqueous solution. The maximum adsorption capacity of ZPBIF-1 was 1666.66, 1250, 1000, and 1250 mg/g for Acid red 88, Basic violet 14, Basic blue 54, and Congo red dyes, respectively. Furthermore, this method was used to remove contaminant dyes from textile wastewater, and an acceptable result was obtained. Benzimidazole ; Aqueous solution ; Sorption ; Adsorption ; Langmuir ; Enthalpy ; Freundlich equation ; Gibbs free energy ; Chemistry ; Langmuir adsorption model ; Congo red ; Standard molar entropy ; Nuclear chemistry ; Inorganic chemistry ; Physical chemistry ; Standard enthalpy of formation ; Organic chemistry ; Thermodynamics Metal-Organic Frameworks: Synthesis and Applications ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Kenshi Harada | Thi Kim Ngân Nguyên | Fabien Grasset | Clothilde Comby‐Zerbino | Luke MacAleese | Fabien Chirot | Philippe Dugourd | Noée Dumait | Stéphane Cordier | Naoki Ohashi | Motohide Matsuda | Tetsuo Uchikoshi
Source: NPG Asia Materials (article, 2022-03-11)
Field: Materials Science — Materials Chemistry

Light-dependent ionic-electronic conduction in an amorphous octahedral molybdenum cluster thin film Abstract We developed a new environment-sensing device based on the opto-ionic-electronic phenomena of an octahedral molybdenum metal (Mo 6 ) cluster. When the Mo 6 cluster is electrochemically deposited on a transparent electrode in an organic solvent containing a trace amount of water, the water permeates the deposited film. During the process, some ligand species that stabilize the frame structure of the Mo 6 cluster are substituted with hydroxyl groups, and the negatively charged frame structure of the Mo 6 cluster unit is stabilized by hydronium counterions. As a result, the transparent film of the Mo 6 cluster fabricated by this method exhibits ionic-electronic mixed conduction of the hydronium ion. The ionic conduction greatly changes depending on the temperature and humidity in the atmosphere, and the electrical conductivity greatly changes depending on the wavelength and intensity of the irradiated light. These unique multisensing properties present new possibilities for environmental sensing applications. Hydronium ; Materials science ; Ionic bonding ; Molybdenum ; Ionic conductivity ; Cluster (spacecraft) ; Chemical physics ; Inorganic chemistry ; Ion ; Electrode ; Physical chemistry ; Chemistry ; Electrolyte ; Organic chemistry Nanocluster Synthesis and Applications ; Inorganic Chemistry and Materials ; MXene and MAX Phase Materials
Authors: Xiang-Yang Liu | Christopher R. Matthews | Wen Jiang | Michael William Donald Cooper | Jason Hales | Anders Andersson
Source: Journal of Nuclear Materials (article, 2022-01-19)
Field: Materials Science — Materials Chemistry

Atomistic and cluster dynamics modeling of fission gas (Xe) diffusivity in TRISO fuel kernels Cluster (spacecraft) ; Fission ; Thermal diffusivity ; Nuclear engineering ; Fission products ; Xenon ; Materials science ; Corium ; Nuclear physics ; Radiochemistry ; Chemistry ; Neutron ; Physics ; Thermodynamics ; Heat transfer ; Computer science ; Engineering Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Radioactive element chemistry and processing
Authors: Ferdinand Otto | Xing Sun | Florian Schulz | Carlos Sánchez-Cano | Neus Feliu | Fabian Westermeier | Wolfgang J. Parak
Source: Small (article, 2022-07-29)
Field: Chemistry — Physical and Theoretical Chemistry

X‐Ray Photon Correlation Spectroscopy Towards Measuring Nanoparticle Diameters in Biological Environments Allowing for the In Situ Analysis of their Bio‐Nano Interface X-ray photon correlation spectroscopy (XPCS), a synchrotron source-based technique to measure sample dynamics, is used to determine hydrodynamic diameters of gold nanoparticles (Au NPs) of different sizes in biological environments. In situ determined hydrodynamic diameters are benchmarked with values obtained by dynamic light scattering. The technique is then applied to analyze the behavior of the Au NPs in a biological environment. First, a concentration-dependent agglomeration in the presence of NaCl is determined. Second, concentration-dependent increase in hydrodynamic diameter of the Au NPs upon the presence of proteins is determined. As X-rays in the used energy range are barely scattered by biological matter, dynamics of the Au NPs can be also detected in situ in complex biological environments, such as blood. These measurements demonstrate the possibility of XPCS for in situ analytics of nanoparticles (NPs) in biological environments where similar detection techniques based on visible light would severely suffer from scattering, absorption, and reflection effects. Dynamic light scattering ; Nanoparticle ; In situ ; Synchrotron ; Scattering ; Materials science ; Spectroscopy ; Absorption (acoustics) ; Nano- ; Analytical Chemistry (journal) ; Nanotechnology ; Chemistry ; Optics ; Physics ; Chromatography Electrostatics and Colloid Interactions ; Material Dynamics and Properties ; Spectroscopy and Quantum Chemical Studies
Authors: Wenkui Hao | Lingling Xu | Xin Chen | Yan Jin | Yu Han | Xinghui Zhang | Yun Chen | Luyao Huang | Bingkun Yang | Zhixiang Zhu | Xiaofang Wang
Source: npj Materials Degradation (article, 2022-12-27)
Field: Materials Science — Materials Chemistry

Classification and spatial mapping of atmospheric corrosion of China Abstract Atmospheric corrosion is ubiquitous in China but varies a lot among different regions covering the cold, temperate, and tropical zones. Categorizing the atmospheric corrosivity and plotting precise atmospheric corrosion map remain key interest for a variety of industries. The present work proposed an atmospheric corrosion map of China for hot-dip galvanized steels, which was constructed by inverse distance weighting (IDW) interpolation algorithm based on both the measured corrosion rates of coupons exposed at 2393 inland test stations and calculated corrosion rates from a prevalent dose-response function in 2918 sites in coastal regions. When the corrosion category was used as the criterion, the IDW interpolation algorithm of power 2 performed best. Cross-validation results confirmed that the prediction accuracy of IDW interpolation reached 85.6%. Based on the corrosion map, the categories of atmospheric corrosivity in China could be determined. Inverse distance weighting ; Corrosion ; Weighting ; Interpolation (computer graphics) ; Multivariate interpolation ; Environmental science ; China ; Metallurgy ; Materials science ; Geography ; Mathematics ; Computer science ; Statistics ; Artificial intelligence ; Physics Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Infrastructure Maintenance and Monitoring