jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jacob Sumner | Shuo Qian
Source: BBA Advances (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

DENSS-multiple: A structure reconstruction method using contrast variation of small-angle neutron scattering based on the DENSS algorithm The 3D structure of biomacromolecules, such as protein and DNA/RNA, provide keys to understanding their biological functions. Among many structural biology techniques, small-angle scattering techniques with <i>ab initio</i> methods have been widely used to reveal biomolecular structures in relevant solution conditions. Recently, a method called DENsity from Solution Scattering (DENSS) was developed to reconstruct the scattering density directly from biological small-angle X-ray and neutron scattering data instead of using a dummy atom modeling approach. Here, a method named DENSS-Multiple was developed to work simultaneously on multiple datasets from small-angle neutron scattering (SANS) contrast variation data. The easily manipulable neutron contrast has been widely exploited to study the structure and function of biological macromolecules and their complexes in solution. This new method provides a single structural result that includes all the information represented by different contrasts from SANS. The results from DENSS-Multiple generally have better resolution than those from DENSS, and more subtle features are represented by density variations from different phases of a structure. DENSS-Multiple was tested on various examples, including simulated and experimental data. These results, along with DENSS-Multiple's applications and limitations, are discussed herein. Scattering ; Neutron scattering ; Small-angle scattering ; Small-angle neutron scattering ; Resolution (logic) ; Neutron ; Biological small-angle scattering ; Computational physics ; Function (biology) ; Contrast (vision) ; Ab initio ; Physics ; Algorithm ; Biological system ; Statistical physics ; Optics ; Computer science ; Artificial intelligence ; Biology ; Quantum mechanics Enzyme Structure and Function ; Nuclear Physics and Applications ; X-ray Diffraction in Crystallography
Authors: Trygve Magnus Ræder | Shuyu Qin | Michael J. Zachman | Rama K. Vasudevan | Tor Grande | Joshua C. Agar
Source: Advanced Science (article, 2022-08-28)
Field: Materials Science — Materials Chemistry

High Velocity, Low‐Voltage Collective In‐Plane Switching in (100) BaTiO<sub>3</sub> Thin Films Ferroelectrics are being increasingly called upon for electronic devices in extreme environments. Device performance and energy efficiency is highly correlated to clock frequency, operational voltage, and resistive loss. To increase performance it is common to engineer ferroelectric domain structure with highly-correlated electrical and elastic coupling that elicit fast and efficient collective switching. Designing domain structures with advantageous properties is difficult because the mechanisms involved in collective switching are poorly understood and difficult to investigate. Collective switching is a hierarchical process where the nano- and mesoscale responses control the macroscopic properties. Using chemical solution synthesis, epitaxially nearly-relaxed (100) BaTiO<sub>3</sub> films are synthesized. Thermal strain induces a strongly-correlated domain structure with alternating domains of polarization along the [010] and [001] in-plane axes and 90° domain walls along the [011] or [01 <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:semantics><mml:mover><mml:mn>1</mml:mn> <mml:mo>¯</mml:mo></mml:mover> <mml:annotation>$\bar{1}$</mml:annotation></mml:semantics> </mml:math> ] directions. Simultaneous capacitance-voltage measurements and band-excitation piezoresponse force microscopy revealed strong collective switching behavior. Using a deep convolutional autoencoder, hierarchical switching is automatically tracked and the switching pathway is identified. The collective switching velocities are calculated to be ≈500 cm s<sup>-1</sup> at 5 V (7 kV cm<sup>-1</sup> ), orders-of-magnitude faster than expected. These combinations of properties are promising for high-speed tunable dielectrics and low-voltage ferroelectric memories and logic. Materials science ; Thin film ; Voltage ; Plane (geometry) ; Condensed matter physics ; Nanotechnology ; Electrical engineering ; Physics ; Geometry ; Mathematics ; Engineering Ferroelectric and Piezoelectric Materials ; Electronic and Structural Properties of Oxides ; Acoustic Wave Resonator Technologies
Authors: Chengqian Jin | Shikun Liu | Man Chen
Source: Science Progress (article, 2022-04-01)
Field: Chemistry — Analytical Chemistry

Semantic segmentation-based mechanized harvesting soybean quality detection Crushing rate and impurity rate are important quality indicators of mechanically harvested soybeans. Intelligent quality detection of mechanically harvested soybeans based on machine vision is of great significance to evaluate soybean quality accurately and rapidly. This study proposes an improved U-Net method for identifying intact soybean grains, crushing soybean grains, and impurities. Based on the accurate identification of soybean components and using the quantitative model of soybean crushing rate and impurity rate, the quality of soybean samples can be detected in real-time. To this end, a soybean quality inspection system is designed to realize the dynamic collection and detection of soybean samples. The test results show that the comprehensive evaluation index values of the improved U-Net segmentation algorithm in identifying intact soybean grains, crushing soybean grains, and impurities are 93.04%, 89.40%, and 96.49%, respectively. Compared with the traditional U-Net model, the performance of the indicators is improved by 3.23%, 0.17% and 0.72%, respectively. Compared with manual detection, the maximum absolute error of the crushing rate detection of the soybean quality detection system is 0.57%, and the maximum absolute error of the impurity rate detection is 0.69%. The proposed soybean quality inspection system can be used as an effective tool for real-time online inspection of soybean quality. Quality (philosophy) ; Segmentation ; Mathematics ; Environmental science ; Computer science ; Artificial intelligence Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Identification and Quantification in Food
Authors: Martin Kaufmann | Pierre‐Maxence Vaysse | Adele Savage | Ala Amgheib | András Marton | Eftychios Manoli | Gábor Fichtinger | Steven Pringle | John F. Rudan | Ron M. A. Heeren | Zoltán Takáts | Júlia Balog | Tiffany Porta Siegel
Source: Metabolites (article, 2022-11-17)
Field: Chemistry — Spectroscopy

Harmonization of Rapid Evaporative Ionization Mass Spectrometry Workflows across Four Sites and Testing Using Reference Material and Local Food-Grade Meats Rapid evaporative ionization mass spectrometry (REIMS) is a direct tissue metabolic profiling technique used to accurately classify tissues using pre-built mass spectral databases. The reproducibility of the analytical equipment, methodology and tissue classification algorithms has yet to be evaluated over multiple sites, which is an essential step for developing this technique for future clinical applications. In this study, we harmonized REIMS methodology using single-source reference material across four sites with identical equipment: Imperial College London (UK); Waters Research Centre (Hungary); Maastricht University (The Netherlands); and Queen's University (Canada). We observed that method harmonization resulted in reduced spectral variability across sites. Each site then analyzed four different types of locally-sourced food-grade animal tissue. Tissue recognition models were created at each site using multivariate statistical analysis based on the different metabolic profiles observed in the <i>m/z</i> range of 600-1000, and these models were tested against data obtained at the other sites. Cross-validation by site resulted in 100% correct classification of two reference tissues and 69-100% correct classification for food-grade meat samples. While we were able to successfully minimize between-site variability in REIMS signals, differences in animal tissue from local sources led to significant variability in the accuracy of an individual site's model. Our results inform future multi-site REIMS studies applied to clinical samples and emphasize the importance of carefully-annotated samples that encompass sufficient population diversity. Harmonization ; Reproducibility ; Population ; Replicate ; Reference values ; Environmental science ; Computer science ; Statistics ; Mathematics ; Medicine ; Physics Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Isotope Analysis in Ecology
Authors: Halley Gora Ravuri | Zainab Noor | Paul C. Mills | Nana Satake | Paweł Sadowski
Source: Proteomes (article, 2022-02-28)
Field: Chemistry — Spectroscopy

Data-Independent Acquisition Enables Robust Quantification of 400 Proteins in Non-Depleted Canine Plasma Mass spectrometry-based plasma proteomics offers a major advance for biomarker discovery in the veterinary field, which has traditionally been limited to quantification of a small number of proteins using biochemical assays. The development of foundational data and tools related to sequential window acquisition of all theoretical mass spectra (SWATH)-mass spectrometry has allowed for quantitative profiling of a significant number of plasma proteins in humans and several animal species. Enabling SWATH in dogs enhances human biomedical research as a model species, and significantly improves diagnostic and disease monitoring capability. In this study, a comprehensive peptide spectral library specific to canine plasma proteome was developed and evaluated using SWATH for protein quantification in non-depleted dog plasma. Specifically, plasma samples were subjected to various orthogonal fractionation and digestion techniques, and peptide fragmentation data corresponding to over 420 proteins was collected. Subsequently, a SWATH-based assay was introduced that leveraged the developed resource and that enabled reproducible quantification of 400 proteins in non-depleted plasma samples corresponding to various disease conditions. The ability to profile the abundance of such a significant number of plasma proteins using a single method in dogs has the potential to accelerate biomarker discovery studies in this species. Proteome ; Biomarker discovery ; Proteomics ; Human plasma ; Computational biology ; Blood proteins ; Biomarker ; Mass spectrometry ; Bioinformatics ; Chemistry ; Chromatography ; Biology ; Biochemistry Advanced Proteomics Techniques and Applications ; Identification and Quantification in Food ; Mass Spectrometry Techniques and Applications
Authors: Theerasarn Pianpanit | Kiadtisak Saenboonruang
Source: Gels (article, 2022-03-22)
Field: Materials Science — Materials Chemistry

High-Energy Photon Attenuation Properties of Lead-Free and Self-Healing Poly (Vinyl Alcohol) (PVA) Hydrogels: Numerical Determination and Simulation This work numerically determined high-energy photon shielding properties of self-healing poly(vinyl alcohol) (PVA) hydrogels containing lead-free, heavy-metal compounds, namely, bismuth oxide (Bi<sub>2</sub>O<sub>3</sub>), tungsten oxide (WO<sub>3</sub>), and barium sulfate (BaSO<sub>4</sub>), through XCOM software packages. In order to understand the dependencies of the shielding properties of the hydrogels on filler contents and photon energies, the filler contents added to the hydrogels were varied from 0-40 wt.% and the photon energies were varied from 0.001-5 MeV. The results, which were verified for their reliability and correctness with those obtained from PHITS (Particle and Heavy Ion Transport code System), indicated that overall shielding performances, which included the mass attenuation coefficients (µ<sub>m</sub>), the linear attenuation coefficient (µ), the half-value layer (HVL), and the lead equivalence (Pb<sub>eq</sub>), of the hydrogels improved with increasing filler contents but generally decreased with increasing photon energies. Among the three compounds investigated in this work, Bi<sub>2</sub>O<sub>3</sub>/PVA hydrogels exhibited the highest photon attenuation capabilities, determined at the same filler content and photon energy, mainly due to its highest atomic number of Bi and the highest density of Bi<sub>2</sub>O<sub>3</sub> in comparison with other elements and compounds. Furthermore, due to possible reduction in self-healing and mechanical properties of the hydrogels with excessive filler contents, the least content of fillers providing a 10-mm sample with the required Pb<sub>eq</sub> value of 0.5 mmPb was investigated. The determination revealed that only the hydrogel containing at least 36 wt.% of Bi<sub>2</sub>O<sub>3</sub> exhibited the Pb<sub>eq</sub> values greater than 0.5 mmPb for all photon energies of 0.05, 0.08, and 0.1 MeV (common X-ray energies in general nuclear facilities). The overall outcomes of the work promisingly implied the potential of PVA hydrogels to be used as novel and potent X-ray and gamma shielding materials with the additional self-healing and nonlead properties. Self-healing hydrogels ; Vinyl alcohol ; Materials science ; Electromagnetic shielding ; Composite material ; Attenuation ; Attenuation coefficient ; Polymer chemistry ; Optics Radiation Shielding Materials Analysis ; Radiation Dose and Imaging ; Advanced X-ray and CT Imaging
Authors: Nelson Souto | Elise Marchand | Antonin Gay | Zafer Koont | Nicolas Legrand
Source: Key engineering materials (article, 2022-07-22)
Field: Materials Science — Materials Chemistry

Performance Analysis of Work-Roll Wear Models on Hot Rolling The purpose of this work is to evaluate the performance of several wear models, either with different mathematical formulation or different definition of the unknown wear coefficients, on the prediction of the work-roll wear amplitude in Hot Strip Mills (HSM). To achieve this goal, a classical model calibration approach based on inverse optimization has been developed to calibrate these several wear models. A large industrial hot rolling database composed by roll wear amplitude measurements for both later finishing mill stands (F6 and F7) from ArcelorMittal Dofasco HSM was considered and a least-square cost function was applied to minimize the differences between both numerical and experimental results during the optimization process. The averaged roll wear gap between measurements and optimized numerical predictions was then used as a quantitative indicator to compare the performance between the wear models and identify the most suitable one for roll wear prediction. In addition, an Artificial Neural Network (ANN) approach was developed based on the most suitable wear model. Thus, roll wear predictions obtained using the ANN were compared with the ones obtained using Classical calibration to evaluate the performance of both approaches. Artificial neural network ; Work (physics) ; Calibration ; Amplitude ; Inverse ; Process (computing) ; Mechanical engineering ; Computer science ; Engineering ; Materials science ; Mathematics ; Machine learning ; Physics Metal Alloys Wear and Properties ; Metallurgy and Material Forming ; Microstructure and Mechanical Properties of Steels
Authors: Tao Han | Yufei Yao | Qiang Li | Youcong Huang | Zhongnan Zheng | Yu Gao
Source: Polymers (article, 2022-09-09)
Field: Materials Science — Materials Chemistry

Locating Method for Electrical Tree Degradation in XLPE Cable Insulation Based on Broadband Impedance Spectrum Electrical treeing is one of the main causes of crosslinked polyethylene (XLPE) cable failure. The current methods for locating electrical trees are mainly based on the partial discharge (PD) signal. However, PD signals are easily attenuated in the long cable and the PD test voltage may cause damage to the insulation. This work proposes an improved broadband impedance spectrum (BIS) method to locate electrical trees in XLPE cable. A mathematical model of a long cable containing local electrical tree degradation is established. The Gaussian signal is chosen as the simulated incident signal to reduce the spectral leakage. The location spectrum is obtained by multiplying the frequency domain function of the single-ended reflection coefficient and the Gaussian pulse. It has been found that the location spectrum of the local capacitance change can be characterized as a typical double-peak waveform and the spectrum of the local conductance change can be regarded as a typical single-peak waveform. Electrical tree experiments at different temperatures were carried out to initiate different types of electrical trees. A vector network analyzer (VNA) was used to test the high frequency capacitance characteristics in the treeing process. The location spectra of the 20 m long cable containing different types of electrical trees was calculated by the improved location algorithm. The results show that the location error of local electrical tree degradation is less than 3%. The capacitance of the sliced sample decreases with treeing time. The effect of the bush-pine tree on capacitance parameters is greater than that of the branch-pine tree. A typical double-peak is found in the bush-pine tree location spectrum and a single-peak is found in the branch-pine tree spectrum. Electrical treeing ; Waveform ; Capacitance ; Materials science ; Partial discharge ; Electrical impedance ; SIGNAL (programming language) ; Test fixture ; Cross-linked polyethylene ; Voltage ; Acoustics ; Electrical engineering ; Electronic engineering ; Composite material ; Polyethylene ; Computer science ; Engineering ; Electrode ; Physics High voltage insulation and dielectric phenomena ; Electrical Fault Detection and Protection ; Power Transformer Diagnostics and Insulation
Authors: Ramón González | Rafael Enrique Hidalgo Fernández | Jesús Rodero | Rafael R. Sola‐Guirado | Elena Sánchez‐López
Source: Agronomy (article, 2022-11-03)
Field: Chemistry — Analytical Chemistry

Postharvest Geometric Characterization of Table Olive Bruising from 3D Digitalization The physical properties of table olive fruit are an important factor in the design of harvesting, transport, classification, and commercialization. The visual quality of the fruits harvested is the most important factor limiting the commercialization of table olives. The mechanical damage during harvesting consists of local tissue degradation, resulting in bruising of the fruits. In recent years, several studies have been carried out to identify physical properties and to calculate indices that characterize the damage to olives. However, all of them are based on 2D techniques. The aim of this work is the determination of new geometric parameters based on a 3D analysis of the scanned olives. The 3D shape parameters have been collated with those obtained by standard 2D shape analysis methods. From the results, it is observed that the use of high-resolution, medium-cost 3D technologies allows a more precise characterization of the shape of damages observed in table olives. To carry out three-dimensional analysis, Boolean operations of the solid and parametric surfaces of the meshes obtained by a 3D scanner have been used. Postharvest ; Commercialization ; Table (database) ; Characterization (materials science) ; Computer science ; Biological system ; Environmental science ; Mathematics ; Horticulture ; Materials science ; Nanotechnology ; Data mining ; Biology Spectroscopy and Chemometric Analyses ; Smart Agriculture and AI ; Horticultural and Viticultural Research
Authors: Yijun Zou | Rongrong Zhu | Lian Shen | Bin Zheng
Source: Frontiers in Materials (article, 2022-05-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Reconfigurable Metasurface Hologram of Dynamic Distance via Deep Learning Reconfigurable metasurfaces have been regarded as an emerging subfield of metasurfaces that can manipulate electromagnetic wave information in a smart manner. They stimulate a gradual transition in metasurface holography from passive to active elements. To date, intelligent dynamic holographic imaging schemes typically rely on iterative or data-driven methods to obtain holograms at a fixed imaging distance, which significantly hinders the development of intelligent dynamic holographic imaging in practical scenarios involving high demands for dynamic imaging distances. Herein, a computer-generated hologram algorithm with a dynamic imaging distance and a reconfigurable metasurface are proposed, which is referred to as a generator and physical diffractive network. Simulation results of time–distance division for three-dimensional imaging are provided to demonstrate the reliability and high efficiency of the proposed algorithm. Holography ; Computer science ; Generator (circuit theory) ; Division (mathematics) ; Artificial intelligence ; Computer vision ; Optics ; Physics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Advanced Optical Imaging Technologies
Authors: Manuel Matzinger | Elisabeth Müller | Gerhard Dürnberger | Peter Pichler | Karl Mechtler
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2022-10-03)
Field: Chemistry — Spectroscopy

Robust and easy-to-use one pot workflow for label free single cell proteomics ABSTRACT The analysis of ultra-low input samples or even individual cells is essential to answering a multitude of biomedical questions, but current proteomic workflows are limited in their sensitivity and reproducibility. Here we report a comprehensive workflow that includes optimized strategies for all steps from cell lysis to data analysis. Thanks to convenient to handle 1 μL sample volume and standardized 384 well plates the workflow is easy for even novice users to implement. At the same time, it can be performed semi-automatized using the CellenONE®, which allows for highest reproducibility. To achieve high throughput, ultrashort gradient lengths down to 5 min were tested using advanced μ-pillar columns. Data-dependent acquisition (DDA), wide-window acquisition (WWA) and data-independent acquisition (DIA), and commonly used advanced data-analysis algorithms were benchmarked. Using DDA, 1790 proteins covering a dynamic range of four orders of magnitude were identified in a single cell. Using DIA, proteome coverage increased to more than 2200 proteins identified from single cell level input in a 20-min active gradient. The workflow enabled differentiation of two cell lines, demonstrating its suitability to cellular heterogeneity determination. Workflow ; Reproducibility ; Proteome ; Computer science ; Proteomics ; Throughput ; Data acquisition ; Data mining ; Chemistry ; Bioinformatics ; Chromatography ; Database ; Biology ; Operating system Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Single-cell and spatial transcriptomics
Authors: Bryan W. Reed | R S Bloom | G Eyzaguirre | C Henrichs | A A Moghadam | D J Masiel
Source: Microscopy and Microanalysis (article, 2022-07-22)
Field: Materials Science — Surfaces, Coatings and Films

Electrostatic Switching for Spatiotemporal Dose Control in a Transmission Electron Microscope An abstract is not available for this content so a preview has been provided. As you have access to this content, a full PDF is available via the 'Save PDF' action button. Transmission electron microscopy ; Transmission (telecommunications) ; Electron microscope ; Materials science ; Content (measure theory) ; Action (physics) ; Electron ; Optics ; Nanotechnology ; Computer science ; Physics ; Telecommunications ; Mathematics ; Quantum mechanics ; Mathematical analysis Electron and X-Ray Spectroscopy Techniques ; Electrochemical Analysis and Applications ; Advanced Electron Microscopy Techniques and Applications