jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiangjian Wang | Jun Wang | Wenping Geng | Guohua Dong | Brahim Dkhil | Xiaojie Lou
Source: Journal of Materiomics (article, 2023-04-01)
Field: Materials Science — Materials Chemistry

Large electrical strain in lead-free K0.5Na0.5NbO3-based ceramics by heterovalent doping Heterovalent doped (K0.48-0.07xNa0.52-0.43xBi0.5x)(Nb0.95-0.95xSb0.05-0.05xZrx)O3 ceramics were fabricated using conventional solid-state reaction. Then, the phase structures, dielectric, ferroelectric, and electric-strain properties were investigated. The compositions were tuned to be located at polymorphic phase boundary with increasing heterovalent Bi3+ and Zr4+ doping levels. A large strain of 0.19% was obtained at relatively low electric fields of 30 kV/cm in the composition of x = 0.04. The normalized large-signal d33∗ values were approximately 633 pm/V under a low driving electric field of 30 kV/cm, which were comparable or larger than the values reported for other lead-free families. The large strains obtained can be attributed to the formation of nanodomains and high-density domain walls, which were confirmed by the observations of domain morphology using transmission electron microscopy (TEM) technique. Excellent temperature stability of the strain properties of the x = 0.04 sample could be ascribed to the sluggish behaviour for the local structural heterogeneity in heterovalent-ion doped KNN ceramic. Theoretical simulations revealed that the Zr4+ produce the local stress at the BO6 octahedra and Bi3+ could yield off-centering of AO12 ployhedron due to the nature of Bi 6s lone pair electrons, which induced lattice expansion and local distortions in the sample. The local displacements are strongly anisotropic in heterovalent-ion doped system. It is believed that random local fields exist in these compositions owing to the eixstence of charge distribution. Such heterovalent doping of Bi3+ and Zr4+ could destory simultaneously the orthorhombic symmetry and the short-range ferroelecctric order, leading to the formation of complex nanodomains and local structral hetergenenity. Heterovalent doping may, therefore, offer a new avenve to design novel K0.5Na0.5NbO3 (KNN) -based materials for their mutifunctional applications. Materials science ; Doping ; Electric field ; Ferroelectricity ; Dielectric ; Ceramic ; Phase boundary ; Grain boundary ; Transmission electron microscopy ; Octahedron ; Phase (matter) ; Condensed matter physics ; Mineralogy ; Analytical Chemistry (journal) ; Crystal structure ; Crystallography ; Composite material ; Nanotechnology ; Microstructure ; Optoelectronics Ferroelectric and Piezoelectric Materials ; Microwave Dielectric Ceramics Synthesis ; Dielectric properties of ceramics
Authors: Heather L. White | Andrea Giuntoli | Müge Fermen-Coker | Sinan Keten
Source: Carbon (article, 2023-08-21)
Field: Materials Science — Materials Chemistry

Tailoring flake size and chemistry to improve impact resistance of graphene oxide thin films Materials science ; Graphene ; Dissipation ; Flake ; Thin film ; Composite material ; Molecular dynamics ; Oxide ; Nanotechnology ; Ballistic impact ; Nanocomposite ; Modulus ; Projectile ; Composite number ; Metallurgy Diamond and Carbon-based Materials Research ; Ion-surface interactions and analysis ; Graphene research and applications
Authors: Tiankai Yao | Mukesh Bachhav | Fidelma Giulia Di Lemma | Fei Xu | Fei Teng | Daniel J. Murray | Michael Benson | Luca Capriotti
Source: Frontiers in Nuclear Engineering (article, 2023-06-19)
Field: Materials Science — Materials Chemistry

The advanced characterization, post-irradiation examination, and materials informatics for the development of ultra high-burnup annular U-10Zr metallic fuel U-Zr metallic fuel is a promising fuel candidate for Gen Ⅳ fast spectrum reactors. Previous experimental irradiation campaigns showed that the sodium thermal bonded U-10Zr fuel design can achieve a burnup of 10% fissions per initial heavy metal atom (FIMA). Advanced metallic fuel designs are pushing the burnup limit to 20% or even 30% FIMA. To achieve the higher burnup and eliminate the pyrophoric sodium, a prototypical annular fuel has been designed, fabricated, clad with HT-9 in the Materials and Fuels Complex, and irradiated in the Advanced Test Reactors of Idaho National Laboratory (INL) to a peak burnup of 3.3% FIMA. During irradiation, the mechanical contact between fuel and cladding acts as a thermal bond. The irradiation lasted for 132 days in the reactor. Recently, the archived fresh and irradiated fuel samples were characterized using advanced characterization capabilities in the Irradiated Materials Characterization Laboratory (IMCL) of INL. This article summarizes the results of advanced characterization and computer vision-based materials informatics to reveal the irradiation effects on U-Zr metallic fuel. Future work will focus on further implementation of advanced characterization and statistical data mining to improve the fidelity of fuel performance modeling and support U-Zr metallic fuel qualification for fast spectrum reactors. Burnup ; Nuclear engineering ; Irradiation ; Materials science ; Characterization (materials science) ; Nuclear fuel ; Cladding (metalworking) ; Research reactor ; Neutron ; Nanotechnology ; Composite material ; Nuclear physics ; Engineering ; Physics Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Radioactive element chemistry and processing
Authors: Joseph Broomfield | Melpomeni Kalofonou | Sylvia Franklin | Sue M. Powell | Thomas Pataillot-Meakin | Nicolas Moser | Charlotte L. Bevan | Pantelis Georgiou
Source: IEEE Sensors Letters (article, 2023-07-17)
Field: Chemistry — Spectroscopy

Handheld ISFET Lab-on-Chip Detection of TMPRSS2-ERG and AR mRNA for Prostate Cancer Prognostics Ion-sensitive field-effect transistors (ISFETs) in combination with unmodified complementary metal oxide semiconductors present a point-of-care platform for clinical diagnostics and prognostics. This work illustrates the sensitive and specific detection of two circulating mRNA markers for prostate cancer, the androgen receptor and the TMPRSS2-ERG fusion using a target-specific loop-mediated isothermal amplification method. TMPRSS2-ERG and androgen receptor RNA were detected down to 3x10 <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"><tex-math notation="LaTeX">$^{1}$</tex-math></inline-formula> and 5x10 <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"><tex-math notation="LaTeX">$^{1}$</tex-math></inline-formula> copies respectively in under 30 minutes. Administration of these assays onto the ISFET Lab-on-chip device was successful and the specificity of each marker was corroborated with mRNA extracted from prostate cancer cell lines. ISFET ; Prostate cancer ; Androgen receptor ; Cancer ; Computer science ; Cancer research ; Field-effect transistor ; Transistor ; Medicine ; Internal medicine ; Engineering ; Electrical engineering Mass Spectrometry Techniques and Applications ; GaN-based semiconductor devices and materials ; Prostate Cancer Treatment and Research
Authors: Kara A. Zielinski | Shuo Sui | Suzette A. Pabit | Daniel Rivera | Tong Wang | Qingyue Hu | M.M. Kashipathy | Stella Lisova | Chris B. Schaffer | Valerio Mariani | Mark S. Hunter | Christopher Kupitz | Frank R. Moss | Frédéric Poitevin | Thomas D. Grant | Lois Pollack
Source: Science Advances (article, 2023-09-27)
Field: Materials Science — Materials Chemistry

RNA structures and dynamics with Å resolution revealed by x-ray free-electron lasers RNA macromolecules, like proteins, fold to assume shapes that are intimately connected to their broadly recognized biological functions; however, because of their high charge and dynamic nature, RNA structures are far more challenging to determine. We introduce an approach that exploits the high brilliance of x-ray free-electron laser sources to reveal the formation and ready identification of angstrom-scale features in structured and unstructured RNAs. Previously unrecognized structural signatures of RNA secondary and tertiary structures are identified through wide-angle solution scattering experiments. With millisecond time resolution, we observe an RNA fold from a dynamically varying single strand through a base-paired intermediate to assume a triple-helix conformation. While the backbone orchestrates the folding, the final structure is locked in by base stacking. This method may help to rapidly characterize and identify structural elements in nucleic acids in both equilibrium and time-resolved experiments. RNA ; Stacking ; Folding (DSP implementation) ; Millisecond ; Nucleic acid structure ; Nucleic acid ; Base pair ; Helix (gastropod) ; Macromolecule ; Resolution (logic) ; DNA ; Biophysics ; Angstrom ; Physics ; Chemistry ; Crystallography ; Biology ; Computer science ; Biochemistry ; Gene ; Quantum mechanics Enzyme Structure and Function ; Advanced Electron Microscopy Techniques and Applications ; Advanced X-ray Imaging Techniques
Authors: Yuanfeng Chen | Li Liu | Yuan Rao | Xiaodan Zhang | Zhang Wu | Xiu Jin
Source: Foods (article, 2023-03-10)
Field: Chemistry — Analytical Chemistry

Identifying the “Dangshan” Physiological Disease of Pear Woolliness Response via Feature-Level Fusion of Near-Infrared Spectroscopy and Visual RGB Image The "Dangshan" pear woolliness response is a physiological disease that causes large losses for fruit farmers and nutrient inadequacies.The cause of this disease is predominantly a shortage of boron and calcium in the pear and water loss from the pear. This paper used the fusion of near-infrared Spectroscopy (NIRS) and Computer Vision Technology (CVS) to detect the woolliness response disease of "Dangshan" pears. This paper employs the merging of NIRS features and image features for the detection of "Dangshan" pear woolliness response disease. Near-infrared Spectroscopy (NIRS) reflects information on organic matter containing hydrogen groups and other components in various biochemical structures in the sample under test, and Computer Vision Technology (CVS) captures image information on the disease. This study compares the results of different fusion models. Compared with other strategies, the fusion model combining spectral features and image features had better performance. These fusion models have better model effects than single-feature models, and the effects of these models may vary according to different image depth features selected for fusion modeling. Therefore, the model results of fusion modeling using different image depth features are further compared. The results show that the deeper the depth model in this study, the better the fusion modeling effect of the extracted image features and spectral features. The combination of the MLP classification model and the Xception convolutional neural classification network fused with the NIR spectral features and image features extracted, respectively, was the best combination, with accuracy (0.972), precision (0.974), recall (0.972), and F1 (0.972) of this model being the highest compared to the other models. This article illustrates that the accuracy of the "Dangshan" pear woolliness response disease may be considerably enhanced using the fusion of near-infrared spectra and image-based neural network features. It also provides a theoretical basis for the nondestructive detection of several techniques of spectra and pictures. Artificial intelligence ; PEAR ; Fusion ; Computer science ; Pattern recognition (psychology) ; Feature (linguistics) ; RGB color model ; Convolutional neural network ; Image fusion ; Computer vision ; Image (mathematics) Spectroscopy and Chemometric Analyses ; Horticultural and Viticultural Research ; Smart Agriculture and AI
Authors: Brenna N. Hay | Mopelola O. Akinlaja | Teesha C. Baker | Aicha Asma Houfani | R. Greg Stacey | Leonard J. Foster
Source: PROTEOMICS (review, 2023-05-05)
Field: Chemistry — Spectroscopy

Integration of data‐independent acquisition (DIA) with co‐fractionation mass spectrometry (CF‐MS) to enhance interactome mapping capabilities Proteomics technologies are continually advancing, providing opportunities to develop stronger and more robust protein interaction networks (PINs). In part, this is due to the ever-growing number of high-throughput proteomics methods that are available. This review discusses how data-independent acquisition (DIA) and co-fractionation mass spectrometry (CF-MS) can be integrated to enhance interactome mapping abilities. Furthermore, integrating these two techniques can improve data quality and network generation through extended protein coverage, less missing data, and reduced noise. CF-DIA-MS shows promise in expanding our knowledge of interactomes, notably for non-model organisms (NMOs). CF-MS is a valuable technique on its own, but upon the integration of DIA, the potential to develop robust PINs increases, offering a unique approach for researchers to gain an in-depth understanding into the dynamics of numerous biological processes. Interactome ; Proteomics ; Computer science ; Computational biology ; Mass spectrometry ; Data integration ; Chemistry ; Data science ; Data mining ; Biology ; Chromatography Advanced Proteomics Techniques and Applications ; Biotin and Related Studies ; Metabolomics and Mass Spectrometry Studies
Authors: Zhixiang Fan | Yuetian Jia | Hongsheng Chen | Chao Qian
Source: Journal of Optics (article, 2023-10-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spatial multiplexing encryption with cascaded metasurfaces Abstract Recent years have witnessed rapid progresses in information encryption by harnessing different dimensions of light, yet, pushing the capacity of encrypted information is an endless goal. Meta-holographic encryption introduces an efficient method in optical information encryption. Here, we propose a spatial multiplexing encryption technique using cascaded metasurfaces, allowing multiple users to simultaneously access independent encryption information. By employing cascaded metasurfaces, cipher images and corresponding decryption keys can be transferred to unique spatial hologram coordinates for each user, ensuring secure identification of encrypted information. We demonstrate the feasibility of six encrypted channels and analyze the sensitivity to holography spatial location, revealing a low correlation among different channels. Our findings highlight the potential of cascaded metasurfaces in spatial multiplexing encryption, paving the way for high-volume optical information encryption. Encryption ; Holography ; Multiplexing ; Computer science ; Multiple encryption ; Optics ; Physics ; Computer network ; Telecommunications Metamaterials and Metasurfaces Applications ; Chaos-based Image/Signal Encryption ; Wireless Communication Security Techniques
Authors: Demetrios A. Tzelepis | Jorge L. Suzuki | Yi Su | Yiyu Wang | Yong Chae Lim | Mohsen Zayernouri | Valeriy V. Ginzburg
Source: Journal of Applied Polymer Science (article, 2023-01-04)
Field: Materials Science — Polymers and Plastics

Experimental and modeling studies of <scp>IPDI</scp>‐based polyurea elastomers – The role of hard segment fraction Abstract Segmented polyureas (PUa) are industrially important class of polymers widely used in coatings, sealant, and adhesive applications. Here, we report synthesis, characterization, and modeling of Isophorone Diisocyanate‐Diethyl‐Toluene‐Diamine‐Polyether amine (IPDI‐DETDA‐PO PUa) with varied hard segment contents of 20, 30, and 40 weight percent. For each of the three materials, we study its structure and phase behavior using FTIR, DSC, and TEM, and clearly show the presence of microphase separation between the hard and soft nanodomains. We then measure the linear viscoelastic response of the PUa‐s using DMA (frequency sweeps at multiple temperatures). The DMA data are shown to obey the time‐temperature superposition. Finally, we develop a new micromechanical model describing the DMA results; the model describes a phase‐separated PUa as two “Fractional‐order Maxwell gels” branches, connected in parallel, with the first FMG branch representing the “percolated hard phase" and the second one modeling the “filled soft phase". In agreement with the earlier thermodynamic theories, the volume‐fraction of the percolated hard phase is related to the hard segment weight‐fraction (HSWF), defined as the combined mass of IPDI and DETDA normalized to the total mass of the polymer. The data and model are found to be in a good qualitative and quantitative agreement. Isophorone diisocyanate ; Materials science ; Mass fraction ; Viscoelasticity ; Polymer ; Elastomer ; Polyurea ; Phase (matter) ; Polymer chemistry ; Volume fraction ; Superposition principle ; Dynamic mechanical analysis ; Chemical engineering ; Composite material ; Polyurethane ; Chemistry ; Organic chemistry ; Physics Polymer composites and self-healing ; Polymer Nanocomposites and Properties ; Vibration Control and Rheological Fluids
Authors: Thang V. Pham | Vinh Van Nguyen | Duong Vu | Alex A. Henneman | Robin A. Richardson | Sander R. Piersma | Connie R. Jiménez
Source: PROTEOMICS (article, 2023-03-12)
Field: Chemistry — Spectroscopy

A transformer architecture for retention time prediction in liquid chromatography mass spectrometry‐based proteomics Accurate retention time (RT) prediction is important for spectral library-based analysis in data-independent acquisition mass spectrometry-based proteomics. The deep learning approach has demonstrated superior performance over traditional machine learning methods for this purpose. The transformer architecture is a recent development in deep learning that delivers state-of-the-art performance in many fields such as natural language processing, computer vision, and biology. We assess the performance of the transformer architecture for RT prediction using datasets from five deep learning models Prosit, DeepDIA, AutoRT, DeepPhospho, and AlphaPeptDeep. The experimental results on holdout datasets and independent datasets exhibit state-of-the-art performance of the transformer architecture. The software and evaluation datasets are publicly available for future development in the field. Computer science ; Transformer ; Artificial intelligence ; Architecture ; Deep learning ; Proteomics ; Mass spectrometry ; Machine learning ; Engineering ; Chemistry ; Chromatography Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Omnia Hamdy | Haitham S. Mohammed
Source: Journal of Fluorescence (article, 2023-02-18)
Field: Chemistry — Analytical Chemistry

Post-heating Fluorescence-based Alteration and Adulteration Detection of Extra Virgin Olive Oil Olive oils are more expensive compared with other vegetable oils. Therefore, adulterating such expensive oil is prevalent. The traditional methods for olive oil adulteration detection are complex and require pre-analysis sample preparation. Therefore, simple and precise alternative techniques are required. In the present study, the Laser-induced fluorescence (LIF) technique was implemented for detecting alteration and adulteration of olive oil mixed with sunflower or corn oil based on the post-heating emission characteristics. Diode-pumped solid-state laser (DPSS, λ = 405 nm) was employed for excitation and the fluorescence emission was detected via an optical fiber connected to a compact spectrometer. The obtained results revealed alterations in the recorded chlorophyll peak intensity due to olive oil heating and adulteration. The correlation of the experimental measurements was evaluated via partial least-squares regression (PLSR) with an R-squared value of 0.95. Moreover, the system performance was evaluated using receiver operating characteristics (ROC) with a maximum sensitivity of 93%. Chemistry ; Partial least squares regression ; Sunflower oil ; Olive oil ; Fluorescence ; Analytical Chemistry (journal) ; Sunflower ; Fluorescence spectroscopy ; Laser diode ; Laser ; Chromatography ; Food science ; Optics ; Agronomy Spectroscopy and Chemometric Analyses ; Edible Oils Quality and Analysis ; Identification and Quantification in Food
Authors: Yingdi Zhu | Hubert H. Girault
Source: View (article, 2023-01-11)
Field: Chemistry — Spectroscopy

Algorithms push forward the application of MALDI–TOF mass fingerprinting in rapid precise diagnosis Abstract Macromolecular mass fingerprinting using matrix‐assisted laser desorption/ionization time‐of‐flight mass spectrometry is a quick tool for biochemical analysis. In combination with algorithms for automated data analysis and interpretation, it has wide application potentials in life science, especially for diagnostic purposes. This review aims to illustrate recent advances of this analytical tool, focusing on the improvement of the experimental techniques, the data analysis algorithms, and more importantly the applications in rapid precise diagnosis. Computer science ; Mass spectrometry ; Matrix-assisted laser desorption/ionization ; Algorithm ; Data mining ; Chemistry ; Chromatography ; Desorption Mass Spectrometry Techniques and Applications ; Bacterial Identification and Susceptibility Testing ; Metabolomics and Mass Spectrometry Studies
Authors: Orsolya Péterfi | Zsombor Kristóf Nagy | Emese Sipos | Dorián László Galata
Source: Periodica Polytechnica Chemical Engineering (article, 2023-01-09)
Field: Chemistry — Analytical Chemistry

Artificial Intelligence-based Prediction of In Vitro Dissolution Profile of Immediate Release Tablets with Near-infrared and Raman Spectroscopy The objective of the present work was to develop an artificial neural network (ANN) model to accurately predict the dissolution profile of immediate release tablets based on non-destructive spectral data. Six different tablet formulations with varying API (caffeine) and disintegrant (potato starch) concentrations were prepared. The near-infrared (NIR) and Raman spectra of each tablet were collected in both reflection and transmission modes, then principal component analysis (PCA) was conducted. The training of the ANN was performed at each hidden neuron number from 1 to 10 in order to determine the optimal number of neurons in the hidden layer. The best results were obtained when a small number of neurons (1–3) was used. In the case of all four spectroscopic methods, the average similarity values (f2) of the optimized ANN models were above 59 for the validation tablets, indicating that the predicted dissolution profiles were similar to the measured dissolution curves. The optimized model based on reflection Raman spectra exhibited the best predictive ability. The results demonstrated the potential of ANN models in the implementation of the real-time release testing of tablet dissolution. Raman spectroscopy ; Dissolution ; Principal component analysis ; Reflection (computer programming) ; Artificial neural network ; Materials science ; Biological system ; Near-infrared spectroscopy ; Chemometrics ; Analytical Chemistry (journal) ; Pattern recognition (psychology) ; Artificial intelligence ; Computer science ; Chemistry ; Chromatography ; Optics ; Physics Spectroscopy and Chemometric Analyses ; Phytochemicals and Antioxidant Activities ; Analytical Methods in Pharmaceuticals