jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yi Xu | Quansheng Chen | Yan Liu | Xin Sun | Qi-Ping Huang | Qin Ouyang | Jiewen Zhao
Source: PubMed (article, 2018-04-01)
Field: Chemistry — Analytical Chemistry

A Novel Hyperspectral Microscopic Imaging System for Evaluating Fresh Degree of Pork. This study proposed a rapid microscopic examination method for pork freshness evaluation by using the self-assembled hyperspectral microscopic imaging (HMI) system with the help of feature extraction algorithm and pattern recognition methods. Pork samples were stored for different days ranging from 0 to 5 days and the freshness of samples was divided into three levels which were determined by total volatile basic nitrogen (TVB-N) content. Meanwhile, hyperspectral microscopic images of samples were acquired by HMI system and processed by the following steps for the further analysis. Firstly, characteristic hyperspectral microscopic images were extracted by using principal component analysis (PCA) and then texture features were selected based on the gray level co-occurrence matrix (GLCM). Next, features data were reduced dimensionality by fisher discriminant analysis (FDA) for further building classification model. Finally, compared with linear discriminant analysis (LDA) model and support vector machine (SVM) model, good back propagation artificial neural network (BP-ANN) model obtained the best freshness classification with a 100 % accuracy rating based on the extracted data. The results confirm that the fabricated HMI system combined with multivariate algorithms has ability to evaluate the fresh degree of pork accurately in the microscopic level, which plays an important role in animal food quality control. Hyperspectral imaging ; Linear discriminant analysis ; Principal component analysis ; Pattern recognition (psychology) ; Artificial intelligence ; Dimensionality reduction ; Computer science ; Support vector machine ; Mathematics Spectroscopy and Chemometric Analyses ; Meat and Animal Product Quality ; Advanced Chemical Sensor Technologies
Authors: Chuankai Zhao | Diwakar Shukla
Source: Scientific Reports (article, 2018-12-04)
Field: Materials Science — Materials Chemistry

SAXS-guided Enhanced Unbiased Sampling for Structure Determination of Proteins and Complexes Molecular simulations can be utilized to predict protein structure ensembles and dynamics, though sufficient sampling of molecular ensembles and identification of key biologically relevant conformations remains challenging. Low-resolution experimental techniques provide valuable structural information on biomolecule at near-native conditions, which are often combined with molecular simulations to determine and refine protein structural ensembles. In this study, we demonstrate how small angle x-ray scattering (SAXS) information can be incorporated in Markov state model-based adaptive sampling strategy to enhance time efficiency of unbiased MD simulations and identify functionally relevant conformations of proteins and complexes. Our results show that using SAXS data combined with additional information, such as thermodynamics and distance restraints, we are able to distinguish otherwise degenerate structures due to the inherent ambiguity of SAXS pattern. We further demonstrate that adaptive sampling guided by SAXS and hybrid information can significantly reduce the computation time required to discover target structures. Overall, our findings demonstrate the potential of this hybrid approach in predicting near-native structures of proteins and complexes. Other low-resolution experimental information can be incorporated in a similar manner to collectively enhance unbiased sampling and improve the accuracy of structure prediction from simulation. Small-angle X-ray scattering ; Sampling (signal processing) ; Biological system ; Computer science ; Molecular dynamics ; Scattering ; Chemistry ; Physics ; Computational chemistry ; Biology Enzyme Structure and Function ; Protein Structure and Dynamics ; X-ray Spectroscopy and Fluorescence Analysis
Authors: Emilio Parrado-Hernández | Guillermo Robles | Jorge Alfredo Ardila‐Rey | J. M. Martínez-Tarifa
Source: Energies (article, 2018-02-25)
Field: Materials Science — Materials Chemistry

Robust Condition Assessment of Electrical Equipment with One Class Support Vector Machines Based on the Measurement of Partial Discharges This paper presents a system for the detection of partial discharges (PD) in industrial applications based on One Class Support Vector Machines (OCSVM). The study stresses the detection of Partial Discharges (PD) as they represent a major source of information related to degradation in the equipment. PD measurement is a widely extended technique for condition monitoring of electrical machines and power cables to avoid catastrophic failures and the consequent blackouts. One of the most important keystones in the interpretation of partial discharges is their separation from other signals considered as not-PD especially in low SNR measurements. In this sense, the OCSVM is an interesting alternative to binary SVMs since it does not need a training set with examples of all the output classes correctly labelled. On the contrary, the OCSVM learns a model of the signals acquired when the equipment is in PD-free mode, defined as a state where no degradation mechanism is active, so one only needs to make sure that the training signals were recorded under this setting. These default mode signals are easier to characterize and acquire in industrial environments than PD and lead to more robust detectors that practically do not need domain adaptation to perform in scenarios prone to different types of PD. In fact, the experimental results show that the performance of the OCSVM is comparable to that achieved by a binary SVM trained using both noise and PD pulses. Finally, the method is successfully applied to a more realistic scenario involving the detection of PD in a damaged distribution power cable. Support vector machine ; Computer science ; Partial discharge ; Noise (video) ; Artificial intelligence ; Set (abstract data type) ; Binary classification ; Degradation (telecommunications) ; Binary number ; Class (philosophy) ; Detector ; Condition monitoring ; Pattern recognition (psychology) ; Machine learning ; Engineering ; Voltage ; Electrical engineering ; Mathematics High voltage insulation and dielectric phenomena ; Machine Fault Diagnosis Techniques ; Power Transformer Diagnostics and Insulation
Authors: Sanaz Jarolmasjed | Lav R. Khot | Sindhuja Sankaran
Source: Sensors (article, 2018-05-15)
Field: Chemistry — Analytical Chemistry

Hyperspectral Imaging and Spectrometry-Derived Spectral Features for Bitter Pit Detection in Storage Apples Bitter pit is one of the most important disorders in apples. Some of the fresh market apple varieties are susceptible to bitter pit disorder. In this study, visible⁻near-infrared spectrometry-based reflectance spectral data (350⁻2500 nm) were acquired from 2014, 2015 and 2016 harvest produce after 63 days of storage at 5 °C. Selected spectral features from 2014 season were used to classify the healthy and bitter pit samples from three years. In addition, these spectral features were also validated using hyperspectral imagery data collected on 2016 harvest produce after storage in a commercial storage facility for 5 months. The hyperspectral images were captured from either sides of apples in the range of 550⁻1700 nm. These images were analyzed to extract additional set of spectral features that were effective in bitter pit detection. Based on these features, an automated spatial data analysis algorithm was developed to detect bitter pit points. The pit area was extracted, and logistic regression was used to define the categorizing threshold. This method was able to classify the healthy and bitter pit apples with an accuracy of 85%. Finally, hyperspectral imagery derived spectral features were re-evaluated on the visible⁻near-infrared reflectance data acquired with spectrometer. The pertinent partial least square regression classification accuracies were in the range of 90⁻100%. Overall, the study identified salient spectral features based on both hyperspectral spectrometry and imaging techniques that can be used to develop a sensing solution to sort the fruit on the packaging lines. Hyperspectral imaging ; Remote sensing ; Imaging spectrometer ; Near-infrared spectroscopy ; Full spectral imaging ; Imaging spectroscopy ; Environmental science ; Reflectivity ; Spectral imaging ; Spectral signature ; Spectrometer ; Geography ; Optics ; Physics Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Essential Oils and Antimicrobial Activity
Authors: M. Ross Kunz | Tammie L. Borders | E. Redekop | Gregory S. Yablonsky | Denis Constales | Lu‐Cun Wang | Rebecca Fushimi
Source: Chemical Engineering Science (article, 2018-06-30)
Field: Materials Science — Materials Chemistry

Pulse response analysis using the Y-procedure: A data science approach Kinetic energy ; Catalysis ; Chemistry ; Work (physics) ; A priori and a posteriori ; Steady state (chemistry) ; Transient (computer programming) ; Reaction rate constant ; Thermodynamics ; Heterogeneous catalysis ; Platinum ; Biological system ; Kinetics ; Computer science ; Physical chemistry ; Physics ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Machine Learning in Materials Science
Authors: Jie Wang | Longya Xiao | Shuai Wen | Nuo Chen | Zhiyin Dai | Junyang Deng | Longhui Nie | Jie Min
Source: RSC Advances (article, 2018-01-01)
Field: Materials Science — Materials Chemistry

Hierarchically porous SiO<sub>2</sub>/C hollow microspheres: a highly efficient adsorbent for Congo Red removal Hierarchically porous SiO<sub>2</sub>/C hollow microspheres (HPSCHMs) were synthesized by a hydrothermal and NaOH-etching combined route. The adsorption performance of the prepared HPSCHMs was investigated to remove Congo Red (CR) in aqueous solution. The results show that the synthesized composite possesses a hollow microspherical structure with hierarchical pores and a diameter of about 100-200 nm, and its surface area is up to 1154 m<sup>2</sup> g<sup>-1</sup>. This material exhibits a remarkable adsorption performance for CR in solution, and its maximum adsorption amount for CR can reach up to 2512 mg g<sup>-1</sup>. It shows faster adsorption and much higher adsorption capacity than the commercial AC and γ-Al<sub>2</sub>O<sub>3</sub> samples under the same conditions. The studies of the kinetics and thermodynamics indicate that the adsorption of CR on the PHSCHM sample obeys the pseudo-second order model well and belongs to physisorption. The adsorption activation energy is about 7.72 kJ mol<sup>-1</sup>. In view of the hierarchically meso-macroporous structure, large surface area and pore volume, the HPSCHM material could be a promising adsorbent for removal of pollutants, and it could also be used as a catalyst support. Congo red ; Adsorption ; Microsphere ; Porosity ; Chemical engineering ; Materials science ; Nanotechnology ; Chemistry ; Composite material ; Organic chemistry Advanced Nanomaterials in Catalysis ; Gas Sensing Nanomaterials and Sensors ; Advanced biosensing and bioanalysis techniques
Authors: Hom N. Sharma | Matthew P. Kroonblawd | Yunwei Sun | Elizabeth A. Glascoe
Source: Scientific Reports (article, 2018-11-09)
Field: Materials Science — Polymers and Plastics

Role of filler and its heterostructure on moisture sorption mechanisms in polyimide films Moisture sorption and diffusion exacerbate hygrothermal aging and can significantly alter the chemical and mechanical properties of polymeric-based components over time. In this study, we employ a multi-pronged multi-scale approach to model and understand moisture diffusion and sorption processes in polyimide polymers. A reactive transport model with triple-mode sorption (i.e., Henry's, Langmuir, and pooling), experiments, and first principles atomistic computations were combined to synergistically explore representative systems of Kapton H and Kapton HN polymers. We find that the CaHPO<sub>4</sub> processing aid used in Kapton HN increases the total moisture uptake (~0.5 wt%) relative to Kapton H. Henry's mode is found to play a major role in moisture uptake for both materials, accounting for >90% contribution to total uptake.However, the pooling mode uptake in Kapton HN was ~5 times higher than in Kapton H. First principles thermodynamics calculations based on density functional theory predict that water molecules chemisorb (with binding energy ~17-25 kcal/mol) on CaHPO<sub>4</sub> crystal surfaces. We identify significant anisotropy in surface binding affinity, suggesting a possible route to tune and mitigate moisture uptake in Kapton-based systems through controlled crystal growth favoring exposure of CaHPO<sub>4</sub> (101) surfaces during manufacturing. Kapton ; Polyimide ; Sorption ; Materials science ; Moisture ; Gravimetric analysis ; Polymer ; Chemical engineering ; Diffusion ; Composite material ; Polymer chemistry ; Layer (electronics) ; Thermodynamics ; Chemistry ; Physical chemistry ; Organic chemistry ; Physics Polymer crystallization and properties ; Fuel Cells and Related Materials ; Membrane Separation and Gas Transport
Authors: Marcin Moździerz | Maciej Chalusiak | Shinji Kimijima | Janusz S. Szmyd | Grzegorz Brus
Source: Heat and Mass Transfer (article, 2018-04-05)
Field: Materials Science — Materials Chemistry

An afterburner-powered methane/steam reformer for a solid oxide fuel cells application Solid oxide fuel cell (SOFC) systems can be fueled by natural gas when the reforming reaction is conducted in a stack. Due to its maturity and safety, indirect internal reforming is usually used. A strong endothermic methane/steam reforming process needs a large amount of heat, and it is convenient to provide thermal energy by burning the remainders of fuel from a cell. In this work, the mathematical model of afterburner-powered methane/steam reformer is proposed. To analyze the effect of a fuel composition on SOFC performance, the zero-dimensional model of a fuel cell connected with a reformer is formulated. It is shown that the highest efficiency of a solid oxide fuel cell is achieved when the steam-to-methane ratio at the reforming reactor inlet is high. Steam reforming ; Methane reformer ; Solid oxide fuel cell ; Methane ; Materials science ; Endothermic process ; Natural gas ; Nuclear engineering ; Catalytic reforming ; Stack (abstract data type) ; Process engineering ; Waste management ; Chemical engineering ; Environmental science ; Hydrogen production ; Hydrogen ; Chemistry ; Engineering ; Computer science Advancements in Solid Oxide Fuel Cells ; Catalysis and Oxidation Reactions ; Catalysts for Methane Reforming
Authors: Matthew J. Shea | Jialiang Wang | Jessica T. Flach | Martin T. Zanni | Michael S. Arnold
Source: APL Materials (article, 2018-05-01)
Field: Materials Science — Materials Chemistry

Less severe processing improves carbon nanotube photovoltaic performance Thin film semiconducting single walled carbon nanotube (s-SWCNT) photovoltaics suffer losses due to trapping and quenching of excitons by defects induced when dispersing s-SWCNTs into solution. We study these aspects by preparing photovoltaic devices from (6,5) carbon nanotubes isolated by different processes: extended ultrasonication, brief ultrasonication, and shear force mixing. Peak quantum efficiency increases from 28% to 38% to 49% as the processing harshness decreases and is attributed to both increasing s-SWCNT length and reducing sidewall defects. Fill-factor and open-circuit voltage also improve with shear force mixing, highlighting the importance of obtaining long, defect-free s-SWCNTs for efficient photoconversion devices. Materials science ; Carbon nanotube ; Photovoltaics ; Sonication ; Nanotechnology ; Photovoltaic system ; Quenching (fluorescence) ; Mixing (physics) ; Open-circuit voltage ; Optoelectronics ; Voltage ; Chemical engineering ; Optics ; Electrical engineering Carbon Nanotubes in Composites ; Organic Electronics and Photovoltaics ; Nanowire Synthesis and Applications
Authors: Daria Noferini | B. Frick | Michael Marek Koza | Maths Karlsson
Source: Journal of Materials Chemistry A (article, 2018-01-01)
Field: Materials Science — Materials Chemistry

Proton jump diffusion dynamics in hydrated barium zirconates studied by high-resolution neutron backscattering spectroscopy High-resolution neutron backscattering spectroscopy reveals the atomic-scale motions of protons in hydrated barium zirconates. Barium ; Proton ; Neutron spectroscopy ; Spectroscopy ; Neutron ; Materials science ; Diffusion ; Resolution (logic) ; Dynamics (music) ; Barium fluoride ; High resolution ; Neutron scattering ; Physics ; Nuclear physics ; Thermodynamics ; Geology Advancements in Solid Oxide Fuel Cells ; High-pressure geophysics and materials ; Nuclear Materials and Properties
Authors: Michail Papadourakis | Stefano Bosisio | Julien Michel
Source: Journal of Computer-Aided Molecular Design (article, 2018-08-29)
Field: Chemistry — Physical and Theoretical Chemistry

Blinded predictions of standard binding free energies: lessons learned from the SAMPL6 challenge In the context of the SAMPL6 challenges, series of blinded predictions of standard binding free energies were made with the SOMD software for a dataset of 27 host-guest systems featuring two octa-acids hosts (OA and TEMOA) and a cucurbituril ring (CB8) host. Three different models were used, ModelA computes the free energy of binding based on a double annihilation technique; ModelB additionally takes into account long-range dispersion and standard state corrections; ModelC additionally introduces an empirical correction term derived from a regression analysis of SAMPL5 predictions previously made with SOMD. The performance of each model was evaluated with two different setups; buffer explicitly matches the ionic strength from the binding assays, whereas no-buffer merely neutralizes the host-guest net charge with counter-ions. ModelC/no-buffer shows the lowest mean-unsigned error for the overall dataset (MUE 1.29 < 1.39 < 1.50 kcal mol<sup>-1</sup>, 95% CI), while explicit modelling of the buffer improves significantly results for the CB8 host only. Correlation with experimental data ranges from excellent for the host TEMOA (R<sup>2</sup> 0.91 < 0.94 < 0.96), to poor for CB8 (R<sup>2</sup> 0.04 < 0.12 < 0.23). Further investigations indicate a pronounced dependence of the binding free energies on the modelled ionic strength, and variable reproducibility of the binding free energies between different simulation packages. Ionic strength ; Context (archaeology) ; Reproducibility ; Binding energy ; Host (biology) ; Linear regression ; Materials science ; Chemistry ; Thermodynamics ; Statistics ; Mathematics ; Physics ; Physical chemistry ; Atomic physics ; Biology Crystallography and molecular interactions ; Protein Structure and Dynamics ; Mass Spectrometry Techniques and Applications
Authors: Si Hyoung Kim | Jun Goo Kang | Chul Sik Kim | Sung-Hee Ihm | Moon Gi Choi | Seong Jin Lee
Source: Anticancer Research (article, 2018-11-01)
Field: Chemistry — Organic Chemistry

Evodiamine Suppresses Survival, Proliferation, Migration and Epithelial–Mesenchymal Transition of Thyroid Carcinoma Cells Evodiamine was cytotoxic towards thyroid carcinoma cells, and repression of AKT reinforced evodiamine-induced cytotoxicity. Furthermore, evodiamine ameliorated proliferation, migration and epithelial-mesenchymal transition, and synergized with chemotherapeutic agents. Epithelial–mesenchymal transition ; Evodiamine ; Cancer research ; Thyroid carcinoma ; Mesenchymal stem cell ; Carcinoma ; Medicine ; Transition (genetics) ; Pathology ; Endocrinology ; Thyroid ; Internal medicine ; Metastasis ; Chemistry ; Cancer ; Biochemistry Quinazolinone synthesis and applications ; Synthesis and Biological Evaluation ; Fungal Plant Pathogen Control
Authors: Shan Zhang | Yinglai Hou | Heng Chen | Zijun Liao | Jianxin Chen | Ben Bin Xu | Jie Kong
Source: European Polymer Journal (article, 2018-09-11)
Field: Materials Science — Polymers and Plastics

Reduction-responsive amphiphilic star copolymers with long-chain hyperbranched poly(ε-caprolactone) core and disulfide bonds for trigger release of anticancer drugs Micelle ; Copolymer ; Ethylene glycol ; Caprolactone ; Amphiphile ; Polymer chemistry ; Materials science ; Chemistry ; Combinatorial chemistry ; Aqueous solution ; Organic chemistry ; Polymer Dendrimers and Hyperbranched Polymers ; RNA Interference and Gene Delivery ; Polymer Surface Interaction Studies
Authors: Matthew L. MacDonald | Daley Favo | Megan Garver | Zhe Sun | Dominique Arion | Ying Ding | Nathan A. Yates | Robert A. Sweet | David A. Lewis
Source: Neuropsychopharmacology (article, 2018-11-02)
Field: Chemistry — Spectroscopy

Laser capture microdissection–targeted mass spectrometry: a method for multiplexed protein quantification within individual layers of the cerebral cortex Laser capture microdissection ; Neocortex ; Human brain ; Cerebral cortex ; Microdissection ; Neuroscience ; Biology ; Cortex (anatomy) ; Schizophrenia (object-oriented programming) ; Pathology ; Psychology ; Medicine ; Gene ; Genetics ; Gene expression Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Payel Dowari | Shriya Saha | Bapan Pramanik | Sahnawaz Ahmed | Nilotpal Singha | A. C. Ukíl | Debapratim Das
Source: Biomacromolecules (article, 2018-08-17)
Field: Materials Science — Biomaterials

Multiple Cross-Linking of a Small Peptide to Form a Size Tunable Biopolymer with Efficient Cell Adhesion and Proliferation Property Development of biocompatible polymeric systems capable of cell adhesion and proliferation is a challenging task. Proper cross-linking of small cell adhesive peptide sequences is useful in this respect as it provides the inherent nontoxic environment as well as the cross-linked polymeric network to the cells for adhesion and proliferation. A multiple cross-linking strategy is applied to create a peptide-based cross-linked polymer. Covalent linkage through disulfide bond formation, supramolecular linkage using homoternary complexation by CB[8], and enzymatic cross-linking by HRP-mediated dimerization of tyrosine are used to prepare the cross-linked, peptide-based polymer decorated with cell-adhesive RGDS sequence. The supramolecular cross-linking via CB[8] provided stability as well as brings the RGDS sequences at the surface of the polymer particles. The order of cross-linking allowed to fine-tune the particle size of the polymer and polymer particles of wide range (200-1000 nm) can be prepared by varying the order. The cross-linked polymer particles (P1 and P2) were found to be stable at wide range of temperature and pH. Moreover, as intended, the polymer was noncytotoxic in nature and showed efficient cell adhesion and proliferation property, which can be used for further biological applications. Biopolymer ; Peptide ; Adhesion ; Chemistry ; Chemical engineering ; Cell adhesion ; Polymer chemistry ; Polymer science ; Materials science ; Nanotechnology ; Organic chemistry ; Biochemistry ; Polymer Supramolecular Self-Assembly in Materials ; Chemical Synthesis and Analysis ; Supramolecular Chemistry and Complexes
Authors: Mariana‐Dana Damaceanu | Catalin-Paul Constantin | Maria Brumă | Р. С. Бегунов
Source: Polymer (article, 2018-07-19)
Field: Materials Science — Polymers and Plastics

The photo-optical and electrochemical activity promoted by trifluoromethyl-substituted and ortho-catenated triphenylamine core in poly(ether-imide)s Triphenylamine ; Phthalimide ; HOMO/LUMO ; Trifluoromethyl ; Imide ; Photochemistry ; Moiety ; Intramolecular force ; Materials science ; Polymer ; Excited state ; Chemistry ; Polymer chemistry ; Molecule ; Organic chemistry ; Alkyl Synthesis and properties of polymers ; Organic Electronics and Photovoltaics ; Molecular Junctions and Nanostructures