jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Baoyang Liu | Baofeng Guo | Renxiong Zhuo | Fan Dai
Source: Revista Brasileira de Ciência do Solo (article, 2023-01-01)
Field: Chemistry — Analytical Chemistry

Estimation of soil organic carbon content by Vis-NIR spectroscopy combining feature selection algorithm and local regression method ABSTRACT Soil organic carbon (SOC) content is a critical parameter for evaluating soil health. However, high redundancy and invalid information in soil hyperspectral data can reduce the accuracy and stability of SOC prediction models. This study developed a global partial least squares regression (PLSR) model and a local PLSR model for agricultural soils in the LUCAS 2015 database. Some variable selection methods were combined with the regression models and their effects on prediction accuracy were explored. In addition, when the genetic algorithm is utilized for spectral feature selection, we obtained a more representative spectral subset through a novel coding approach. The results illustrated that the best SOC estimation accuracy was achieved by the local PLSR combined with a coding-improved genetic algorithm (GA), with R 2 of 0.71, RMSEP of 5.7 g kg -1 , and RPD of 1.87. This study demonstrates that appropriate spectral band selection only slightly enhances the model performance of both global and local regressions, as PLSR models using the full spectrum show similar performance. Local PLSR models consistently outperform global ones using full spectrum or variable selection algorithms. Partial least squares regression ; Feature selection ; Hyperspectral imaging ; Soil carbon ; Mathematics ; Selection (genetic algorithm) ; Statistics ; Algorithm ; Computer science ; Soil water ; Pattern recognition (psychology) ; Soil science ; Artificial intelligence ; Environmental science Spectroscopy and Chemometric Analyses ; Soil Geostatistics and Mapping ; Geochemistry and Geologic Mapping
Authors: Rehan Khan | Faisal Rehman | Mohsin Saleem | Hassan Elahi | Tae Hyun Sung | Hamid Jabbar
Source: Applied Sciences (article, 2023-06-09)
Field: Materials Science — Materials Chemistry

Optimum Driving of Ultrasonic Cleaner Using Impedance and FFT Analysis with Validation of Image Processing of Perforated Foils Over the past decade, ultrasonic cleaners have been widely used in many industries. Now, this technology is finding its way into homes for vegetable, fruit, and clothes cleaning. In widely used ultrasonic cleaners, piezoelectric transducers are externally attached to the steel tank to generate ultrasonic waves inside the tank. Based on the impedance data of the piezoelectric transducers, the driving circuit was tuned to generate the required frequencies inside the cleaning tank. This paper discusses the design, development, and validation of an 800 mL tank capacity ultrasonic cleaner driven with a piezoelectric disc actuator. To achieve an optimum cleaning action without surface abrasion, several characteristics need to be considered in this complex relationship. The placement of transducers has been investigated according to the pressure distribution inside the liquid medium. The optimized ultrasonic cleaner design, along with a class-D half-bridge circuit, was developed to drive the ultrasonic transducer in the resonance frequency range. To validate the optimal design and driving frequency, the acoustic spectrum generated inside the tank was measured using a piezoelectric sensor and FFT analysis was performed. To validate the cleaning effect, a qualitative test based on aluminuim foil perforations was performed. The perforation area in the foils was quantitatively measured using image processing based on the YOLO V5 technique. The proposed image processing technique has an accuracy of 97 % in the detection of perforation areas in the aluminuim foil test. Ultrasonic sensor ; Acoustics ; Piezoelectricity ; Materials science ; Transducer ; Perforation ; Fast Fourier transform ; French horn ; Engineering ; Computer science ; Composite material Ultrasound and Cavitation Phenomena ; Microbial Inactivation Methods ; Microfluidic and Bio-sensing Technologies
Authors: Daniel G. Delafield | Hannah N. Miles | William A. Ricke | Lingjun Li
Source: Journal of Proteome Research (article, 2023-10-10)
Field: Chemistry — Spectroscopy

Inclusion of Porous Graphitic Carbon Chromatography Yields Greater Protein Identification and Compartment and Process Coverage and Enables More Reflective Protein-Level Label-Free Quantitation The ubiquity of mass spectrometry-based bottom-up proteomic analyses as a component of biological investigation mandates the validation of methodologies that increase acquisition efficiency, improve sample coverage, and enhance profiling depth. Chromatographic separation is often ignored as an area of potential improvement, with most analyses relying on traditional reversed-phase liquid chromatography (RPLC); this consistent reliance on a single chromatographic paradigm fundamentally limits our view of the observable proteome. Herein, we build upon early reports and validate porous graphitic carbon chromatography (PGC) as a facile means to substantially enhance proteomic coverage without changes to sample preparation, instrument configuration, or acquisition methods. Analysis of offline fractionated cell line digests using both separations revealed an increase in peptide and protein identifications by 43% and 24%, respectively. Increased identifications provided more comprehensive coverage of cellular components and biological processes independent of protein abundance, highlighting the substantial quantity of proteomic information that may go undetected in standard analyses. We further utilize these data to reveal that label-free quantitative analyses using RPLC separations alone may not be reflective of actual protein constituency. Together, these data highlight the value and comprehension offered through PGC-MS proteomic analyses. RAW proteomic data have been uploaded to the MassIVE repository with the primary accession code MSV000091495. Proteome ; Label-free quantification ; Chromatography ; Mass spectrometry ; Proteomics ; Chemistry ; Quantitative proteomics ; Computational biology ; Biology ; Biochemistry Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Andrew R. McKinstry-Wu | Andrzej Z. Wasilczuk | William P. Dailey | Roderic G. Eckenhoff | Max B. Kelz
Source: Journal of Neuroscience (article, 2023-02-27)
Field: Materials Science — Materials Chemistry

<i>In Vivo</i>Photoadduction of Anesthetic Ligands in Mouse Brain Markedly Extends Sedation and Hypnosis Photoaffinity ligands are best known as tools used to identify the specific binding sites of drugs to their molecular targets. However, photoaffinity ligands have the potential to further define critical neuroanatomic targets of drug action. In the brains of WT male mice, we demonstrate the feasibility of using photoaffinity ligands <i>in vivo</i> to prolong anesthesia via targeted yet spatially restricted photoadduction of azi-<i>m</i>-propofol (aziPm), a photoreactive analog of the general anesthetic propofol. Systemic administration of aziPm with bilateral near-ultraviolet photoadduction in the rostral pons, at the border of the parabrachial nucleus and locus coeruleus, produced a 20-fold increase in the duration of sedative and hypnotic effects compared with control mice without UV illumination. Photoadduction that missed the parabrachial-coerulean complex also failed to extend the sedative or hypnotic actions of aziPm and was indistinguishable from nonadducted controls. Paralleling the prolonged behavioral and EEG consequences of on target <i>in vivo</i> photoadduction, we conducted electrophysiologic recordings in rostral pontine brain slices. Using neurons within the locus coeruleus to further highlight the cellular consequences of irreversible aziPm binding, we demonstrate transient slowing of spontaneous action potentials with a brief bath application of aziPm that becomes irreversible on photoadduction. Together, these findings suggest that photochemistry-based strategies are a viable new approach for probing CNS physiology and pathophysiology.<b>SIGNIFICANCE STATEMENT</b> Photoaffinity ligands are drugs capable of light-induced irreversible binding, which have unexploited potential to identify the neuroanatomic sites of drug action. We systemically administer a centrally acting anesthetic photoaffinity ligand in mice, conduct localized photoillumination within the brain to covalently adduct the drug at its <i>in vivo</i> sites of action, and successfully enrich irreversible drug binding within a restricted 250 µm radius. When photoadduction encompassed the pontine parabrachial-coerulean complex, anesthetic sedation and hypnosis was prolonged 20-fold, thus illustrating the power of <i>in vivo</i> photochemistry to help unravel neuronal mechanisms of drug action. Locus coeruleus ; In vivo ; Pharmacology ; Neuroscience ; Anesthetic ; Propofol ; Chemistry ; Sedative ; Photoaffinity labeling ; Medicine ; Central nervous system ; Anesthesia ; Receptor ; Biology ; Biochemistry Photochromic and Fluorescence Chemistry ; Olfactory and Sensory Function Studies ; Neuroscience and Neuropharmacology Research
Authors: Karel Šramhauser | Nataša Náprstková | Iryna Hren | František Špalek | Tomáš Vlach | Radim Kuneš | Ondřej Tupý
Source: MANUFACTURING TECHNOLOGY (article, 2023-11-27)
Field: Materials Science — Materials Chemistry

Wear Analysis of Indexable Inserts after Machining of Austenitic Steel 1.4404 This article deals with the comparison of the wear of indexable CNMG carbide inserts from two dif-ferent manufacturers when turning austenitic stainless steel 1.4404, which is not intended as the pri-mary material to be machined from the point of view of the tested inserts. The main goal was to demonstrate the different course of wear by testing inserts of the same type according to ISO 6987 showing the connection between the design and processing of the inserts in connection with the se-lected cutting parameters. The monitored type of wear was the main flank wear VBmax, depending on the length of the machining time. Optical and electron microscopes were used to analyze the flank wear. According to the assumption, it was found that the layout of the cutting edge geometry and coating layers has a noticeable effect on the degree of wear of the evaluated cutting inserts. At the same time, it was found that the tested indexable inserts achieved very good service life values de-spite the fact that the tested material does not belong to the primary use group. Evaluation of cutting tool wear has a significant economic potential for manufacturing companies seeking to minimize costs by trying to use as many universal cutting tools as possible or looking for opportunities to ex-pand the applications of already used cutting tools. Machining ; Carbide ; Tool wear ; Enhanced Data Rates for GSM Evolution ; Metallurgy ; Materials science ; Flank ; Insert (composites) ; Cutting tool ; Austenite ; Austenitic stainless steel ; Mechanical engineering ; Engineering ; Composite material ; Corrosion Metal Alloys Wear and Properties ; Surface Treatment and Coatings ; Advanced machining processes and optimization
Authors: Arka Majumdar | Luocheng Huang | Zheyi Han | Anna Wirth-Singh | Vishwanath Saragadam | Saswata Mukherjee | Johannes E. Fröch | Joshua Rollag | Ricky Gibson | Joshua R. Hendrickson | Philip W. C. Hon | Orrin Kigner | Zachary Koppens | K. F. Böhringer | Ashok Veeraraghavan
Source: Research Square (preprint, 2023-07-26)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Broadband Thermal Imaging using Meta-Optics Abstract Subwavelength diffractive optics known as meta-optics have demonstrated the potential to significantly miniaturize imaging systems. However, despite impressive demonstrations, most meta-optical imaging systems suffer from strong chromatic aberrations, limiting their utilities. Here, we employ inverse-design to create broadband metaoptics operating in the long-wave infrared (LWIR) regime (8-12 μm). Via a deep-learning assisted multi-scale differentiable framework that links meta-atoms to the phase, we maximize the wavelength-averaged volume under the modulation transfer functon(MTF) of the metaoptics. Our design framework merges local phase-engineering via metaatoms and global engineering of the scatterer within a single pipeline. We corroborate our design by fabricating and experimentally characterizing all-silicon LWIR meta-optics. Our engineered meta-optic is complemented by a simple computational backend that dramatically improves the quality of the captured image. We experimentally demonstrate a six-fold improvement of the wavelength-averaged Strehl ratio over the traditional hyperboloid metalens for broadband imaging. Broadband ; Optics ; Physics Metamaterials and Metasurfaces Applications ; Thermal Radiation and Cooling Technologies ; Photonic Crystals and Applications
Authors: Yushuang Li | Di Wang | Mingji Wang | Yan Lv | Yu Pu
Source: Photonics (article, 2023-09-25)
Field: Chemistry — Spectroscopy

Near-Infrared Laser Methane Remote Monitoring Based on Template Matching Algorithm of Harmonic Signals Trustworthy technology for the monitoring of fugitive methane emissions is an indispensable component for low−carbon emission reduction and safe production in oil and gas infrastructure. A miniaturization and low-cost methane remote monitoring prototype based on near-infrared laser absorption spectroscopy is developed to retrieve the path−integral concentration by employing the harmonic conjoint analysis method for the backscattered echo signals from a distant non-cooperative target. A distorted harmonic template matching (DHTM) algorithm is proposed based on wavelength modulation spectroscopy with second harmonic normalized via the first harmonic (WMS−2f/1f) method, which suppresses the output concentration fluctuation caused by open path monitoring with non-cooperative target and avoids the issue of false alarms during the detection process without target gas. The reliability of the WMS−2f/1f−DHTM algorithm is verified by calibration and dynamic experiments. The results showed that this algorithm avoids the dilemma of false alarms in the absence of gas compared to the conventional WMS−2f/1f algorithm, while the root mean square error (RMSE) of the concentration inversion with a detection distance of 20 m is reduced by 57.6% compared to direct absorption spectroscopy (DAS) algorithm. And the minimum detection limit of system is 3.79 ppm·m. The methane telemetry sensor with the WMS−2f/1f−DHTM algorithm exhibits substantial application potential in carbon monitoring of oil and gas industry. Algorithm ; Computer science ; Methane ; Harmonic ; HITRAN ; Near-infrared spectroscopy ; Remote sensing ; Acoustics ; Optics ; Physics ; Chemistry ; Absorption spectroscopy ; Geology Spectroscopy and Laser Applications ; Atmospheric and Environmental Gas Dynamics ; Water Quality Monitoring and Analysis
Authors: Lijuan Liu | Wenge Wu | Yongjuan Zhao | Yunping Cheng
Source: Materials (article, 2023-04-24)
Field: Materials Science — Materials Chemistry

Subroutine Embedding and Finite Element Simulation of the Improved Constitutive Equation for Ti6Al4V during High-Speed Machining The Johnson-Cook (J-C) constitutive model is not suitable for Ti-6Al-4V alloy in the high-speed cutting finite element simulation, as it has no response dynamic recrystallization softening effect under heavy impact and high temperature. In this paper, an improved constitutive model considering the recrystallization effect was established, and the parameters were fitted with the data of flow stress-strain of the Split Hopkinson Pressure Bar (SHPB) test. The relevant theories of cutting finite element simulation were studied, such as nonlinear constitutive elastic-plastic deformation, strain state, and material yield. A subroutine that included the Recht shear failure instability criterion and the improved model was coded in Fortran and embedded in the finite element simulation software AdvantEdge FEM, along with the return mapping stress integration algorithm. The simulated stress of the improved model dropped dramatically from 460 MPa to 220 MPa when the temperature rises from 950 °C to 1000 °C, and its decline reached 46.7%, while the J-C model only decreased by 10%. Comparative studies indicate that the stress change of the improved constitutive simulation is closer to the SHPB test results than the J-C constitutive, and the new one is more suitable when it expresses the high temperature and heavy impact in the high-speed milling. Constitutive equation ; Finite element method ; Materials science ; Split-Hopkinson pressure bar ; Subroutine ; Flow stress ; Viscoplasticity ; Structural engineering ; Plasticity ; Machining ; Stress (linguistics) ; Mechanics ; Composite material ; Strain rate ; Engineering ; Metallurgy ; Computer science ; Physics High-Velocity Impact and Material Behavior ; Advanced machining processes and optimization ; Advanced Surface Polishing Techniques
Authors: Patrick Hosein | Kevin Baboolal
Source: Research Square (preprint, 2023-01-06)
Field: Chemistry — Analytical Chemistry

Bayes Classification using an approximation to the Joint Probability Distribution of the Attributes Abstract The Naive-Bayes classifier is widely used due to its simplicity and accuracy. However, it fails when, for at least one attribute value in a test sample, there are no corresponding training samples. This is known as the zero-frequency problem and is typically addressed using Laplace Smoothing. Laplace Smoothing does not take into account the statistical characteristics of the neighborhood of the attribute values of the test sample. Gaussian Naïve-Bayes addresses this but the resulting Gaussian model is formed from global information. We propose an approach that estimates conditional probabilities using information in the neighborhood of the test sample. We no longer make the assumption of independence of attributes and consider the joint probability distribution conditioned on the given class. We illustrate the performance on datasets taken from the University of California at Irvine Machine Learning Repository and demonstrate that the proposed approach is simple, robust and outperforms standard approaches. Joint probability distribution ; Smoothing ; Bayes' theorem ; Conditional independence ; Naive Bayes classifier ; Gaussian ; Bayes classifier ; Mathematics ; Computer science ; Conditional probability distribution ; Laplace distribution ; Artificial intelligence ; Independence (probability theory) ; Machine learning ; Pattern recognition (psychology) ; Statistics ; Bayesian probability ; Exponential distribution ; Support vector machine Spectroscopy and Chemometric Analyses ; Fault Detection and Control Systems ; Advanced Statistical Methods and Models
Authors: Fei Shuang | Rigelesaiyin Ji | Liming Xiong | Wei Gao
Source: Computational Materials Science (article, 2023-07-15)
Field: Materials Science — Materials Chemistry

Effect of periodic image interactions on kink pair activation of screw dislocation Dislocation ; Peierls stress ; Work (physics) ; Periodic boundary conditions ; Condensed matter physics ; Stress (linguistics) ; Computation ; Line (geometry) ; Materials science ; Activation energy ; Physics ; Boundary value problem ; Statistical physics ; Mechanics ; Chemistry ; Geometry ; Thermodynamics ; Computer science ; Mathematics ; Dislocation creep ; Algorithm ; Quantum mechanics ; Physical chemistry Microstructure and mechanical properties ; Metal and Thin Film Mechanics ; Advanced ceramic materials synthesis
Authors: Rodolfo Carobene | Stefano Barison | A. Giachero
Source: Quantum Science and Technology (article, 2023-05-02)
Field: Materials Science — Surfaces, Coatings and Films

Sequence of penalties method to study excited states using VQE Abstract We propose an extension of the variational quantum eigensolver (VQE) that leads to more accurate energy estimations and can be used to study excited states. The method is based on the introduction of a sequence of increasing penalties in the cost function. This approach does not require circuit modifications and thus can be applied with no additional depth cost. Through numerical simulations, we show that we are able to produce variational states with desired physical properties, such as total spin and charge. We assess its performance both on classical simulators and on currently available quantum devices, calculating the potential energy curves of small molecular systems in different physical configurations. Finally, we compare our method to the original VQE and to another extension, obtaining a better agreement with exact simulations for both energy and targeted physical quantities. Excited state ; Sequence (biology) ; Chemistry ; Computer science ; Physics ; Atomic physics ; Biochemistry Electron and X-Ray Spectroscopy Techniques ; Blind Source Separation Techniques ; Machine Learning in Materials Science
Authors: C. I. Kvande | Chunhan Feng | F. Hébert | G. G. Batrouni | Richard T. Scalettar
Source: Physical review. B./Physical review. B (article, 2023-08-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhancement of charge density wave correlations in a Holstein model with an anharmonic phonon potential The Holstein Hamiltonian describes itinerant electrons whose site density couples to local phonon degrees of freedom. In the single-site limit, at half filling, the electron-phonon coupling results in a double-well structure for the lattice displacement, favoring empty or doubly occupied sites. In two dimensions and on a bipartite lattice in $d\ensuremath{\ge}2$, intersite hopping causes these doubly occupied and empty sites to alternate in a charge density wave (CDW) pattern when the temperature is lowered. Because a discrete symmetry is broken, this occurs in a conventional second-order transition at finite ${T}_{\mathrm{cdw}}$. In this paper, we investigate the effect of changing the phonon potential energy to one with an intrinsic double-well structure even in the absence of electron-phonon coupling. While this aids in the initial process of pair formation, the implications for subsequent CDW order are nontrivial. One expects that, when the electron-phonon coupling is too strong, the double wells become deep and the polaron mass gets large, an effect which reduces ${T}_{\mathrm{cdw}}$. We show here the existence of regions of parameter space where the double-well potential, while aiding local pair formation, does so in a way which also substantially enhances long-range CDW order. Condensed matter physics ; Physics ; Phonon ; Hamiltonian (control theory) ; Charge density wave ; Polaron ; Lattice (music) ; Electron ; Anharmonicity ; Quantum mechanics ; Superconductivity Organic and Molecular Conductors Research ; Quantum and electron transport phenomena ; Physics of Superconductivity and Magnetism