jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Rafael Carlos Eloy Dias | Patrícia Valderrama | Paulo Henrique Março | Maria Brígida dos Santos Scholz | Michael Edelmann | Chahan Yeretzian
Source: Beverages (article, 2023-03-01)
Field: Chemistry — Analytical Chemistry

Infrared-Photoacoustic Spectroscopy and Multiproduct Multivariate Calibration to Estimate the Proportion of Coffee Defects in Roasted Samples Infrared-photoacoustic spectroscopy (IR-PAS) and partial least squares (PLS) were tested as a rapid alternative to conventional methods to evaluate the proportion of coffee defects in roasted and ground coffees. Multiproduct multivariate calibration models were obtained from spectra of healthy beans of Coffea canephora and C. arabica (Arabica) and blends composed of defective and healthy beans of Arabica in different proportions. The blends, named selections, contained sour, black, broken, whole beans, skin, and coffee woods. Six models were built using roasted and ground coffee samples. The model was optimized through outlier evaluation, and the parameters of merit such as accuracy, sensitivity, limits of detection and quantification, the inverse of analytical sensitivity, linearity, and adjustment were computed. The models presented predictive capacity and high sensitivity in determining defects, all being predicted with suitable correlation coefficients (ranging from 0.7176 to 0.8080) and presenting adequate performance. The parameters of merit displayed promising results, and the prediction models developed for %defects can be safely used as an alternative to the reference method. Furthermore, the new method is fast, efficient, and suitable for in-line application in quality control industrial coffee processing. Calibration ; Partial least squares regression ; Coffea arabica ; Photoacoustic spectroscopy ; Sensitivity (control systems) ; Coffea canephora ; Arabica coffee ; Near-infrared spectroscopy ; Mathematics ; Figure of merit ; Photoacoustic imaging in biomedicine ; Materials science ; Analytical Chemistry (journal) ; Biological system ; Chemistry ; Statistics ; Horticulture ; Chromatography ; Physics ; Optics ; Engineering ; Biology Spectroscopy and Chemometric Analyses ; Coffee research and impacts ; Advanced Chemical Sensor Technologies
Authors: Yedan Shen | Ting Wang | Jie Zhou null | Guanghui Hu
Source: Numerical Mathematics Theory Methods and Applications (article, 2023-06-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Convergence Analysis of a Structure-Preserving Gradient Flow Method for the All-Electron Kohn-Sham Model (4) (2020)], a structure-preserving gradient flow method was proposed for the ground state calculation in Kohn-Sham density functional theory, based on which a linearized method was developed in [Hu et al., EAJAM. 13(2) (2023)] for further improving the numerical efficiency. In this paper, a complete convergence analysis is delivered for such a linearized method for the all-electron Kohn-Sham model. Temporally, the convergence, the asymptotic stability, as well as the structure-preserving property of the linearized numerical scheme in the method is discussed following previous works, while spatially, the convergence of the h-adaptive mesh method is demonstrated following [Chen et al., Multi. Model. Simul. 12 (2014)], with a key study on the boundedness of the Kohn-Sham potential for the all-electron Kohn-Sham model. Numerical examples confirm the theoretical results very well. Convergence (economics) ; Flow (mathematics) ; Electron flow ; Electron ; Balanced flow ; Computer science ; Applied mathematics ; Mathematics ; Physics ; Mechanics ; Mathematical analysis ; Nuclear physics ; Economics Magnetic and transport properties of perovskites and related materials ; Physics of Superconductivity and Magnetism ; Catalytic Processes in Materials Science
Authors: Takumi Ueno
Source: Journal of Photopolymer Science and Technology (article, 2023-06-15)
Field: Materials Science — Polymers and Plastics

Recent Trend of Advanced LSI Packaging: Introduction for application of polymers Recent trends in Advanced LSI Packaging for heterogeneous integration are described. 2D package also called MCM (Multi Chip Module), FOWLP (Fan-Out Wafer Level Packaging) which has been applied to smartphones, 2.5D package using silicon chip as an interposer, chip embedded package which compensates for the shortcomings of the 2D and 2.5D package, and the 3D package which has recently gained great attention, are discussed. While it is becoming more difficult to improve performance by shrinkage of critical feature size and scaling rules, the proposed the concept of chiplets has led package technology to play a role in further improving the performance of LSIs. Materials science ; Polymer ; Nanotechnology ; Process engineering ; Composite material ; Engineering Synthesis and properties of polymers ; 3D IC and TSV technologies ; Nanofabrication and Lithography Techniques
Authors: Pavlos G. Doulidis | Benno Kuropka | Carolina Frizzo Ramos | Alexandro Rodríguez-Rojas | Iwan A. Burgener
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-06-13)
Field: Chemistry — Spectroscopy

Label-free quantification LC-mass spectrometry proteomic analysis of blood plasma in healthy dogs Abstract Bloodwork is a widely used diagnostic tool in veterinary medicine, as diagnosis and therapeutic interventions often rely on blood biomarkers. However, biomarkers available in veterinary medicine often lack sensitivity or specificity. Mass spectrometry (MS)-based proteomics technology has been extensively used in biological fluids and offers excellent potential for a more comprehensive characterization of the plasma proteome in veterinary medicine. In this study, we aimed to identify and quantify plasma proteins in a cohort of healthy dogs and compare two techniques for depleting high-abundance plasma proteins to enable the detection of lower-abundance proteins. We utilized surplus lithium-heparin plasma from 30 healthy dogs, which were subdivided into five groups of pooled plasma from 6 randomly selected individuals each. Our goal was to identify and quantify plasma proteins via label-free quantification LC-mass spectrometry. Additionally, we employed different methods to deplete the most abundant proteins. Firstly, we used a commercial kit for the depletion of high-abundance plasma proteins. Secondly, we employed an in-house method to remove albumin using Blue-Sepharose. Among all the samples, some of the most abundant proteins identified were apolipoprotein A and B, albumin, alpha-2-macroglobulin, fibrinogen beta chain, fibronectin, complement C3, serotransferrin, and coagulation Factor V. However, neither of the depletion techniques achieved significant depletion of high-abundant proteins. Nevertheless, the two different depletion methods exhibited substantial differences in the fold-change of many proteins, suggesting partial depletion that did not contribute to an increase in the number of detected proteins. Despite this limitation, we were able to detect and quantify many clinically relevant proteins. The determination of the healthy canine proteome is a crucial first step in establishing a reference proteome for canine plasma. This reference proteome can later be utilized to identify protein markers associated with different diseases, thereby contributing to the diagnosis and prognosis of various pathologies. Proteome ; Blood proteins ; Albumin ; Proteomics ; Fibrinogen ; Apolipoprotein B ; Chemistry ; Mass spectrometry ; Globulin ; Chromatography ; Medicine ; Immunology ; Biochemistry ; Cholesterol Advanced Proteomics Techniques and Applications ; Blood properties and coagulation ; Erythrocyte Function and Pathophysiology
Authors: Z. V. Gareeva | N. V. Shul’ga | А. К. Звездин
Source: Journal of Magnetism and Magnetic Materials (article, 2023-09-29)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Multiferroics in Magneto Electric – Spin Orbital Devices Multiferroics ; Condensed matter physics ; Magnetization ; Electric field ; Magnetic anisotropy ; Materials science ; Realization (probability) ; Magnetoelectric effect ; Physics ; Engineering physics ; Magnetic field ; Optoelectronics ; Ferroelectricity ; Quantum mechanics Multiferroics and related materials ; Magnetic properties of thin films ; Ferroelectric and Piezoelectric Materials
Authors: Noman Haleem | Matteo Bustreo | Alessio Del Bue
Source:  (article, 2023-08-04)
Field: Materials Science — Polymers and Plastics

Online Evaluation of Textile Yarn Evenness Using Fast Exposure Imaging and Image Processing Techniques Evenness is regarded as the most important attribute of textile yarn quality as irregular yarns reduce efficiency of spinning process and deteriorate quality of resultant fabrics. In traditional yarn spinning process, evenness is tested offline using laboratory scale testers through sampling from a whole lot of yarns. The lag associated with this approach limits agility in responding to a variety of process variations whereas limited sampling restricts achieving fine grained yarn quality insights. These factors together result in limited control on yarn spinning process and eventually compromise quality of the yarn produced.We aim to address this problem by developing a new yarn evenness testing system, which can be deployed on an individual spinning position to evaluate yarn quality in an online manner. The proposed system, which is based on a combination of fast exposure imaging and image processing techniques, was first validated using a control set of yarn specimens and later tested in normal yarn production through comparison with an existing offline yarn evenness tester. The results demonstrate promising potential of the proposed system for wider application in yarn spinning industry. Yarn ; Spinning ; Species evenness ; Textile ; Process (computing) ; Quality (philosophy) ; Computer science ; Materials science ; Composite material ; Physics Textile materials and evaluations ; Industrial Vision Systems and Defect Detection ; Material Properties and Processing
Authors: Sabrina Clusiau | Nicolas Piché | Benjamin Provencher | Mike Strauss | Raynald Gauvin
Source: Microscopy and Microanalysis (article, 2023-07-22)
Field: Materials Science — Surfaces, Coatings and Films

Automated SEM Acquisitions and Segmentation With AI Journal Article Automated SEM Acquisitions and Segmentation With AI Get access Sabrina Clusiau, Sabrina Clusiau Department of Mining and Materials Engineering, McGill University, Montreal, Quebec, CanadaObject Research Systems (ORS), Comet Group, Montreal, Quebec, Canada sabrina.clusiau@mail.mcgill.ca Search for other works by this author on: Oxford Academic Google Scholar Nicolas Piché, Nicolas Piché Object Research Systems (ORS), Comet Group, Montreal, Quebec, Canada Search for other works by this author on: Oxford Academic Google Scholar Benjamin Provencher, Benjamin Provencher Object Research Systems (ORS), Comet Group, Montreal, Quebec, Canada Search for other works by this author on: Oxford Academic Google Scholar Mike Strauss, Mike Strauss Department of Anatomy and Cell Biology, McGill University, Montreal, Quebec, Canada Search for other works by this author on: Oxford Academic Google Scholar Raynald Gauvin Raynald Gauvin Department of Mining and Materials Engineering, McGill University, Montreal, Quebec, Canada Search for other works by this author on: Oxford Academic Google Scholar Microscopy and Microanalysis, Volume 29, Issue Supplement_1, 1 August 2023, Pages 458–459, https://doi.org/10.1093/micmic/ozad067.215 Published: 22 July 2023 Materials science ; Segmentation ; Artificial intelligence ; Computer science ; Computer vision Electron and X-Ray Spectroscopy Techniques ; Machine Learning in Materials Science ; Advanced Electron Microscopy Techniques and Applications
Authors: Benjamin C. Orsburn
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2023-03-23)
Field: Chemistry — Spectroscopy

Metabolomic, proteomic and single cell proteomic analysis of cancer cells treated with the KRAS <sup>G12D</sup> inhibitor MRTX1133 Mutations in KRAS are common drivers of human cancers and are often those with the poorest overall prognosis for patients. A recently developed compound, MRTX1133, has shown promise in inhibiting the activity of KRAS<sup>G12D</sup> mutant proteins, one of the main drivers in pancreatic cancer. To better understand the mechanism of action of this compound I performed both proteomics and metabolomics on four KRAS<sup>G12D</sup> mutant pancreatic cancer cell lines. To obtain increased granularity in the proteomic observations, single cell proteomics was successfully performed on two of these lines. Following quality filtering, a total of 1,498 single cells were analyzed. From these cells 3,140 total proteins were identified with approximately 953 proteins quantified per cell. At 48 hours of treatment, two distinct populations of cells can be observed based on the level of effectiveness of the drug in decreasing total abundance of the KRAS protein in each respective cell, results that are effectively masked in the bulk cell analysis. All mass spectrometry data and processed results are publicly available at the www.massive.ucsd.edu at accessions PXD039597, PXD039601 and PXD039600. Metabolomics ; KRAS ; Cancer research ; Cancer ; Cancer cell ; Proteomics ; Chemistry ; Computational biology ; Biology ; Medicine ; Internal medicine ; Biochemistry ; Gene ; Chromatography ; Colorectal cancer Advanced Proteomics Techniques and Applications ; Molecular Biology Techniques and Applications ; Bioinformatics and Genomic Networks
Authors: Andrea Christine Pfennich | Elisabeth Anna Schoeffmann | Herfried Lammer | Ulrich Hirn
Source: Nordic Pulp & Paper Research Journal (article, 2023-09-25)
Field: Materials Science — Biomaterials

Water-dispersible paper for packaging applications – balancing material strength and dispersibility Abstract Water-dispersible paper is useful for packaging applications as it disintegrates into its fibers after usage, and also is a fully biodegradable material. Here, we first introduce a laboratory testing method for the disintegration performance of different paper grades under low agitation in water. Then a quantitative analysis on the technological and physical mechanisms responsible for dispersibility of paper is performed. We identify lignin content, degree of refining and addition of starch as relevant factors reducing paper dispersibility. Addition of a debonding agent, a non-ionic surfactant, was not found to be effective here. We found a strong correlation of both, wet- and dry tensile strength to dispersibility. From all water absorption related paper properties only ultrasonic liquid penetration measurements were correlated to paper dispersibility. Principal component analysis revealed that paper strength and water penetration speed are not governed by different latent variables but instead are all strongly associated with the first principal component. This suggests that the same mechanisms are responsible for reduction of water penetration speed and wet/dry strength. Hence we suggest to decouple network strength and water penetration, e.g. by identifying suitable additives imparting bonding strength without reducing the access of water which is required to break the fiber–fiber bonds. Penetration (warfare) ; Wet strength ; Ultimate tensile strength ; Materials science ; Absorption of water ; Composite material ; Ionic strength ; Adhesive ; Starch ; Chemistry ; Organic chemistry ; Aqueous solution Advanced Cellulose Research Studies ; Material Properties and Processing ; Lignin and Wood Chemistry
Authors: Sam O. M. Wright | Stevanus K. Nugroho | Matteo Brogi | Neale P. Gibson | Ernst de Mooij | I. Waldmann | Jonathan Tennyson | Hajime Kawahara | Masayuki Kuzuhara | Teruyuki Hirano | Takayuki Kotani | Yui Kawashima | K. Masuda | Jayne Birkby | Chris Watson | Motohide Tamura | K. Zwintz | Hiroki Harakawa | Tomoyuki Kudo | K. W. Hodapp | Shane Jacobson | Mihoko Konishi | Takashi Kurokawa | Jun Nishikawa | Masashi Omiya | Takuma Serizawa | Akitoshi Ueda | Sébastien Vievard | S. N. Yurchenko
Source: arXiv (Cornell University) (preprint, 2023-05-18)
Field: Chemistry — Spectroscopy

A spectroscopic thermometer: individual vibrational band spectroscopy with the example of OH in the atmosphere of WASP-33b Individual vibrational band spectroscopy presents an opportunity to examine exoplanet atmospheres in detail by distinguishing where the vibrational state populations of molecules differ from the current assumption of a Boltzmann distribution. Here, retrieving vibrational bands of OH in exoplanet atmospheres is explored using the hot Jupiter WASP-33b as an example. We simulate low-resolution spectroscopic data for observations with the JWST's NIRSpec instrument and use high resolution observational data obtained from the Subaru InfraRed Doppler instrument (IRD). Vibrational band-specific OH cross section sets are constructed and used in retrievals on the (simulated) low and (real) high resolution data. Low resolution observations are simulated for two WASP-33b emission scenarios: under the assumption of local thermal equilibrium (LTE) and a toy non-LTE model for vibrational excitation of selected bands. We show that mixing ratios for individual bands can be retrieved with sufficient precision to allow the vibrational population distributions of the forward models to be reconstructed. A simple fit for the Boltzmann distribution in the LTE case shows that the vibrational temperature is recoverable in this manner. For high resolution, cross-correlation applications, we apply the individual vibrational band analysis to an IRD spectrum of WASP-33b, applying an 'un-peeling' technique. Individual detection significances for the two strongest bands are shown to be in line with Boltzmann distributed vibrational state populations consistent with the effective temperature of the WASP-33b atmosphere reported previously. We show the viability of this approach for analysing the individual vibrational state populations behind observed and simulated spectra including reconstructing state population distributions. Exoplanet ; Hot Jupiter ; Hot band ; Population ; Infrared ; Spectral line ; Boltzmann distribution ; Spectroscopy ; Infrared spectroscopy ; Atmosphere (unit) ; Physics ; Computational physics ; Chemistry ; Planet ; Astrophysics ; Molecular vibration ; Raman spectroscopy ; Astronomy ; Optics ; Statistical physics ; Meteorology Spectroscopy and Laser Applications ; Atmospheric Ozone and Climate ; Stellar, planetary, and galactic studies
Authors: Siyuan Chen | Adam J. Thompson | Tim Dodwell | Stephen R. Hallett | Jonathan P.-H. Belnoue
Source: SSRN Electronic Journal (article, 2023-01-01)
Field: Materials Science — Polymers and Plastics

Fast Optimisation of the Formability of Dry Fabric Preforms: A Bayesian Approach Formability ; Bayesian probability ; Materials science ; Computer science ; Mathematics ; Composite material ; Artificial intelligence Textile materials and evaluations ; Manufacturing Process and Optimization ; Additive Manufacturing and 3D Printing Technologies
Authors: William Millsaps | Jonathan Schwartz | Zichao Wendy Di | Yi Jiang | Robert Hovden
Source: Microscopy and Microanalysis (article, 2023-08-28)
Field: Materials Science — Surfaces, Coatings and Films

Autonomous Electron Tomography Reconstruction with Machine Learning Modern electron tomography has progressed to higher resolution at lower doses by leveraging compressed sensing (CS) methods that minimize total variation (TV). However, these sparsity-emphasized reconstruction algorithms introduce tunable parameters that greatly influence the reconstruction quality. Here, Pareto front analysis shows that high-quality tomograms are reproducibly achieved when TV minimization is heavily weighted. However, in excess, CS tomography creates overly smoothed three-dimensional (3D) reconstructions. Adding momentum to the gradient descent during reconstruction reduces the risk of over-smoothing and better ensures that CS is well behaved. For simulated data, the tedious process of tomography parameter selection is efficiently solved using Bayesian optimization with Gaussian processes. In combination, Bayesian optimization with momentum-based CS greatly reduces the required compute time-an 80% reduction was observed for the 3D reconstruction of SrTiO3 nanocubes. Automated parameter selection is necessary for large-scale tomographic simulations that enable the 3D characterization of a wider range of inorganic and biological materials. Tomography ; Bayesian optimization ; Smoothing ; Computer science ; Algorithm ; Gaussian process ; Electron tomography ; Tomographic reconstruction ; Mathematical optimization ; Range (aeronautics) ; Gaussian ; Iterative reconstruction ; Artificial intelligence ; Mathematics ; Computer vision ; Materials science ; Physics ; Optics Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Geophysical and Geoelectrical Methods
Authors: Matthias Boljen | Marcin Jenerowicz | Steffen Bauer | Elmar Straßburger
Source: Communications in development and assembling of textile products (article, 2023-05-07)
Field: Materials Science — Polymers and Plastics

Combining protective clothes with human body models for finite element ballistic impact simulations The ballistic deformation of an ultra-high-molecular-weight (UHMW) polyethylene (PE) composite has been subjected numerically to a multi-layered soft ballistic fabric package modelled upon the body contours of the Global Human Body Models Consortium (GHBMC) human body models M50-P and F05-P. The results of the clothing-body-interaction have been investigated and compared to the behavior of anthropomorphic surrogate models made from ballistic clay. For building the fabric model in donned shape, a single ply of woven fabric material has been converted upon the anthropomorphic body contour by subjecting it to a quasi-deep drawing process. After the fabric deformation, the shaped layer was duplicated 20 times and shifted outwards to build the fabric model, representing a multi-layered soft ballistic fabric package. The results of the ballistic impact simulation show that the response of the human body models (HBMs) is much more compliant than the behavior of the surrogate models. The deformation of the female HBM in terms of penetration depth and diameter of the affected impact region is slightly more severe than the deformation of the male counterpart with respect to identical impact conditions. Ballistic impact ; Deformation (meteorology) ; Penetration (warfare) ; Structural engineering ; Finite element method ; Woven fabric ; Body shape ; Materials science ; Ballistics ; Composite material ; Composite number ; Engineering ; Computer science ; Projectile Textile materials and evaluations ; Mechanical Behavior of Composites ; Polymer crystallization and properties
Authors: Somdatta Goswami | Ameya D. Jagtap | Hessam Babaee | Bryan T. Susi | George Em Karniadakis
Source: SSRN Electronic Journal (preprint, 2023-01-01)
Field: Materials Science — Materials Chemistry

Learning Stiff Chemical Kinetics Using Extended Deep Neural Operators Kinetics ; Artificial neural network ; Computer science ; Artificial intelligence ; Chemistry ; Physics ; Classical mechanics Machine Learning in Materials Science ; Various Chemistry Research Topics ; Computational Drug Discovery Methods