jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Paul Anju | B. Aryanandiny | S. K. Amizhtan | Ramesh L. Gardas | R. Sarathi
Source: IEEE Access (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Investigation on the Electrical and Rheological Properties of AlN-Based Synthetic Ester Nanofluids The present study deals with the characterization of electrical and rheological behaviour of the Synthetic ester fluid incorporated with various concentration of Aluminium nitride (AlN) nanoparticles. Zeta potential measurement has shown an excellent stability of the ester fluid mixed with the nanoparticle. Corona inception voltage (CIV) measured using ultra-high frequency (UHF) technique and the results confirmed higher discharge resistance for nanofluid dispersed with 0.005% of AlN. Phase resolved partial discharge (PRPD) analysis with higher harmonic voltages has shown increase in pulse magnitude and number of discharges. Dielectric constant and tan <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$\delta $ </tex-math></inline-formula> measurements have revealed a slight marginal increase in its value with the inclusion of filler. Streaming current magnitude was found to increase with the disc rotational speed, concentration of nanoparticle and ambient temperature. Fluorescence spectroscopy analysis has shown increase in fluorophores intensity with filler dispersion in the ester fluid. Rheological properties of fluids mixed with nanoparticles are inspected with cone plane geometry configuration. Synthetic ester and its nanofluid exhibited Newtonian behavior of flow pattern and are independent of the applied shear rate. An exponential decay of viscosity of nanofluids was observed with temperature and it follows an Arrhenius law. The calculated activation energy has increased with the incorporation of filler concentrations. The complex modulus of AlN nanofluids was observed alongside exhibiting the viscous behavior where the loss modulus <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$\text{G}''$ </tex-math></inline-formula> is much larger than the storage modulus <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$\text{G}'$ </tex-math></inline-formula> , with the applied frequency. Nanofluid ; Materials science ; Viscosity ; Nanoparticle ; Zeta potential ; Rheology ; Analytical Chemistry (journal) ; Newtonian fluid ; Composite material ; Dielectric ; Thermodynamics ; Nanotechnology ; Organic chemistry ; Optoelectronics ; Chemistry High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Electrohydrodynamics and Fluid Dynamics
Authors: Domenica Mangraviti | Jessica Maria Abbate | Carmelo Iaria | Francesca Rigano | Luigi Mondello | Marco Quartuccio | Fabio Marino
Source: International Journal of Molecular Sciences (article, 2022-09-12)
Field: Chemistry — Spectroscopy

Rapid Evaporative Ionization Mass Spectrometry-Based Lipidomics for Identification of Canine Mammary Pathology The present work proposes the use of a fast analytical platform for the mass spectrometric (MS) profiling of canine mammary tissues in their native form for the building of a predictive statistical model. The latter could be used as a novel diagnostic tool for the real-time identification of different cellular alterations in order to improve tissue resection during veterinary surgery, as previously validated in human oncology. Specifically, Rapid Evaporative Ionization Mass Spectrometry (REIMS) coupled with surgical electrocautery (intelligent knife-iKnife) was used to collect MS data from histologically processed mammary samples, classified into healthy, hyperplastic/dysplastic, mastitis and tumors. Differences in the lipid composition enabled tissue discrimination with an accuracy greater than 90%. The recognition capability of REIMS was tested on unknown mammary samples, and all of them were correctly identified with a correctness score of 98-100%. Triglyceride identification was increased in healthy mammary tissues, while the abundance of phospholipids was observed in altered tissues, reflecting morpho-functional changes in cell membranes, and oxidized species were also tentatively identified as discriminant features. The obtained lipidomic profiles represented unique fingerprints of the samples, suggesting that the iKnife technique is capable of differentiating mammary tissues following chemical changes in cellular metabolism. Lipidomics ; Mammary gland ; Mass spectrometry ; Mastitis ; Pathology ; Chemistry ; Biology ; Computational biology ; Medicine ; Chromatography ; Biochemistry ; Internal medicine Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Identification and Quantification in Food
Authors: Karolina Głogowska | Filip Longwic | Krzysztof Ludziak
Source: Bulletin of the Polish Academy of Sciences Technical Sciences (article, 2022-10-26)
Field: Materials Science — Polymers and Plastics

Effect of mould speed on selected properties of moulded parts and energy consumption in rotational moulding This paper deals with rotational moulding. The relationship between mould speed and wall thickness in the upper, middle and lower areas of rotational moulded parts is investigated. Young’s modulus of moulded parts is determined via static tensile testing. A static compression test is performed to determine the maximum compressive force causing strain. The test is conducted on the wall of moulded parts, parallel to the main axis of rotation. Also, energy consumption in rotational moulding is investigated for different rotational speeds of the mould. Moulded parts are made of DOWLEX®2629UE linear low-density polyethylene (LLDPE). Experimental results are statistically analysed using STATISTICA 13. Non-parametric statistical tests are used for results analysis. The ANOVA method is employed to determine if there are any significant differences between obtained results. The statistical tests show that the range is much narrower for a speed ratio of 4:1. The narrowest range value is obtained for 12 3 rpm. The highest Young’s modulus values are obtained for the parts moulded at 12 3 rpm (1263.33 MPa) and 16 4 rpm (1263.67 MPa). The highest maximum compressive force is obtained for the parts moulded at 12 3 rpm (10 400 N). An analysis of the results demonstrates that the part moulded at 12 3 rpm has the most advantageous properties. For this mould speed, the power consumption amounts to 8.28 kWh. Experimental results and statistical analyses demonstrate that mould speed affects both moulded part quality and energy consumption in the rotational moulding process. Rotational speed ; Energy consumption ; Injection moulding ; Materials science ; Composite material ; Consumption (sociology) ; Mechanical engineering ; Automotive engineering ; Engineering ; Art Polymer Foaming and Composites ; Injection Molding Process and Properties ; Materials Engineering and Processing
Authors: Diana K. Baigts-Allende | Milena M. Ramírez-Rodrigues | Roberto Rosas-Romero
Source: Applied Sciences (article, 2022-11-07)
Field: Chemistry — Analytical Chemistry

Monitoring of the Dehydration Process of Apple Snacks with Visual Feature Extraction and Image Processing Techniques Monitoring food processing is mandatory for controlling and ensuring product quality. Most of the used techniques are destructive, arduous, and time-consuming. Non-destructive analyses are convenient for rapid and conservative food quality assessment. Color images of apple slices during the manufacturing of healthy snacks were used for monitoring the drying processing. The implementation of the image-based analysis was straightforward, feasible, and low-cost. The parameters analyzed during imagen acquisition for normalizing were: contrast enhancement, binarization, and morphologic processing, varying the illumination and reference between the positions of the camera and object under analysis. Several apple features related to color, texture, and shape were extracted with computer vision techniques and also analyzed. During image analysis, the entropy was one of the most relevant computed features according to principal component analysis, and it was also relevant in terms of physical interpretation. The average percentage of entropy increase was 19.81% in the green and blue channels, while it was 16.82% in the red channel. Other relevant visual features were the skewness and kurtosis in the RGB channels; and textural information such as contrast, correlation, and variance. Artificial intelligence ; RGB color model ; Computer science ; Computer vision ; Pattern recognition (psychology) ; Kurtosis ; Image processing ; Entropy (arrow of time) ; Feature extraction ; Principal component analysis ; Thresholding ; Mathematics ; Image (mathematics) ; Statistics Spectroscopy and Chemometric Analyses ; Postharvest Quality and Shelf Life Management ; Smart Agriculture and AI
Authors: Michał Andrzej Kochman | Tomasz Gryber | Bo Durbeej | Adam Kubas
Source: Physical Chemistry Chemical Physics (article, 2022-01-01)
Field: Materials Science — Materials Chemistry

Simulation and analysis of the relaxation dynamics of a photochromic furylfulgide Furylfulgides, a class of photochromic organic compounds, show a complex system of photoinduced reactions. In the present study, the excited-state dynamics of the <i>E</i><sub><i>α</i></sub> and <i>E</i><sub><i>β</i></sub> isomers of a representative furylfulgide is modelled with the use of nonadiabatic molecular dynamics simulations. Moreover, a pattern recognition algorithm is employed in order to automatically identify relaxation pathways, and to quantify the photoproduct distributions. The simulation results indicate that, despite differing only in the orientation of the furyl group, the two isomers show markedly different photochemical behaviour. The predominant <i>E</i><sub><i>α</i></sub> isomer undergoes photocyclisation with a quantum yield (QY) of 0.27 ± 0.10. For this isomer, the undesired <i>E</i> → <i>Z</i> photoisomerisation around the central double bond represents a minor side reaction, with a QY of 0.09 ± 0.07. In contrast, the minority <i>E</i><sub><i>β</i></sub> isomer, which is incapable of photocyclisation, undergoes efficient <i>E</i> → <i>Z</i> photoisomerisation, with a QY as high as 0.56 ± 0.14. The relaxation kinetics and the photoproduct distributions are interpreted in the light of the available experimental data. Photochromism ; Dynamics (music) ; Relaxation (psychology) ; Statistical physics ; Chemical physics ; Computational chemistry ; Materials science ; Physics ; Chemistry ; Nanotechnology ; Psychology ; Neuroscience Photochromic and Fluorescence Chemistry ; Photochemistry and Electron Transfer Studies ; Free Radicals and Antioxidants
Authors: Sandra Goetze | Peter J. Schüffler | Alcibiade Athanasiou | Anika Koetemann | Cédric Poyet | Christian D. Fankhauser | Peter J. Wild | Ralph Schiess | Bernd Wollscheid
Source: Clinical Proteomics (article, 2022-04-27)
Field: Chemistry — Spectroscopy

Use of MS-GUIDE for identification of protein biomarkers for risk stratification of patients with prostate cancer Using MS-GUIDE we identified fibronectin and vitronectin as candidate biomarkers for prostate cancer risk stratification. Prostate cancer ; Medicine ; Prostatectomy ; Oncology ; Internal medicine ; Cohort ; Biochemical recurrence ; Nomogram ; Prostate ; Biomarker ; Cancer Advanced Proteomics Techniques and Applications ; Prostate Cancer Treatment and Research ; Mass Spectrometry Techniques and Applications
Authors: Haotian Chen | Yanbo Zou | Shifeng Mao | M. S. S. Khan | K. Tőkési | Zejun Ding
Source: Scientific Reports (article, 2022-10-28)
Field: Materials Science — Surfaces, Coatings and Films

Influence of energy loss function to the Monte Carlo simulated electron backscattering coefficient We report an improved calculation of the electron backscattering coefficients (BSCs) for beryllium, molybdenum and tungsten at electron energies of 0.1-100 keV based on an up-to-date Monte Carlo simulation method with different input of energy loss function (ELF) data. The electron inelastic cross-section is derived from the relativistic dielectric functional formalism, where the full Penn's algorithm is applied for the extension of the ELF from the optical limit of [Formula: see text] into the [Formula: see text]-plane. We have found that the accuracy of energy loss function may affect largely the calculated BSC. We also show that this has close relationship with the f- and ps-sum rules. Monte Carlo method ; Electron ; Beryllium ; Physics ; Atomic physics ; Computational physics ; Tungsten ; Chemistry ; Nuclear physics ; Mathematics ; Statistics Electron and X-Ray Spectroscopy Techniques ; Semiconductor materials and devices ; Surface and Thin Film Phenomena
Authors: Shanyu Han | Antonio G. S. de Oliveira‐Filho | Yinan Shu | Donald G. Truhlar | Hua Guo
Source: ChemPhysChem (article, 2022-02-18)
Field: Chemistry — Spectroscopy

Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(<i>A</i><sup>2</sup>Σ<sup>+</sup>) by H<sub>2</sub> Based on an Improved Full‐Dimensional Ab Initio Diabatic Potential Energy Matrix We present a new full-dimensional diabatic potential energy matrix (DPEM) for electronically nonadiabatic collisions of OH(A <sup>2</sup> Σ<sup>+</sup> ) with H<sub>2</sub> , and we calculate the probabilities of electronically adiabatic inelastic collisions, nonreactive quenching, and reactive quenching to form H<sub>2</sub> O+H. The DPEM was fitted using a many-body expansion with permutationally invariant polynomials in bond-order functions to represent the many-body part. The dynamics calculations were carried out with the fewest-switches with time uncertainty and stochastic decoherence (FSTU/SD) semiclassical trajectory method. We present results both for head-on collisions (impact parameter b equal to zero) and for a full range of impact parameters. The results are compared to experiment and to earlier FSTU/SD and quantum dynamics calculations with a previously published DPEM. The various theoretical results all agree that nonreactive quenching dominates reactive quenching, but there are quantitative differences between the two DPEMs and between the b=0 results and the all-b results, especially for the probability of reactive quenching. Semiclassical physics ; Diabatic ; Ab initio ; Scattering ; Trajectory ; Ab initio quantum chemistry methods ; Physics ; Chemistry ; Atomic physics ; Computational chemistry ; Quantum mechanics ; Quantum ; Molecule ; Adiabatic process Spectroscopy and Laser Applications ; Advanced Chemical Physics Studies ; Spectroscopy and Quantum Chemical Studies
Authors: Genet Abay Shiferaw | Ralf Gabriels | Robbin Bouwmeester | Tim Van Den Bossche | Elien Vandermarliere | Lennart Martens | Pieter‐Jan Volders
Source: Journal of Proteome Research (article, 2022-04-21)
Field: Chemistry — Spectroscopy

Sensitive and Specific Spectral Library Searching with CompOmics Spectral Library Searching Tool and Percolator Maintaining high sensitivity while limiting false positives is a key challenge in peptide identification from mass spectrometry data. Here, we investigate the effects of integrating the machine learning-based postprocessor Percolator into our spectral library searching tool COSS (CompOmics Spectral library Searching tool). To evaluate the effects of this postprocessing, we have used 40 data sets from 2 different projects and have searched these against the NIST and MassIVE spectral libraries. The searching is carried out using 2 spectral library search tools, COSS and MSPepSearch with and without Percolator postprocessing, and using sequence database search engine MS-GF+ as a baseline comparator. The addition of the Percolator rescoring step to COSS is effective and results in a substantial improvement in sensitivity and specificity of the identifications. COSS is freely available as open source under the permissive Apache2 license, and binaries and source code are found at https://github.com/compomics/COSS. Computer science ; NIST ; False positive paradox ; Sensitivity (control systems) ; Key (lock) ; Mascot ; Limiting ; Identification (biology) ; Information retrieval ; MIT License ; Database search engine ; Source code ; Search engine ; Software ; Data mining ; Artificial intelligence ; Programming language ; Natural language processing ; Operating system Mass Spectrometry Techniques and Applications ; Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Karin Schork | Michael Turewicz | Julian Uszkoreit | Jörg Rahnenführer | Martin Eisenacher
Source: PLoS ONE (article, 2022-10-21)
Field: Chemistry — Spectroscopy

Characterization of peptide-protein relationships in protein ambiguity groups via bipartite graphs In bottom-up proteomics, proteins are enzymatically digested into peptides before measurement with mass spectrometry. The relationship between proteins and their corresponding peptides can be represented by bipartite graphs. We conduct a comprehensive analysis of bipartite graphs using quantified peptides from measured data sets as well as theoretical peptides from an in silico digestion of the corresponding complete taxonomic protein sequence databases. The aim of this study is to characterize and structure the different types of graphs that occur and to compare them between data sets. We observed a large influence of the accepted minimum peptide length during in silico digestion. When changing from theoretical peptides to measured ones, the graph structures are subject to two opposite effects. On the one hand, the graphs based on measured peptides are on average smaller and less complex compared to graphs using theoretical peptides. On the other hand, the proportion of protein nodes without unique peptides, which are a complicated case for protein inference and quantification, is considerably larger for measured data. Additionally, the proportion of graphs containing at least one protein node without unique peptides rises when going from database to quantitative level. The fraction of shared peptides and proteins without unique peptides as well as the complexity and size of the graphs highly depends on the data set and organism. Large differences between the structures of bipartite peptide-protein graphs have been observed between database and quantitative level as well as between analyzed species. In the analyzed measured data sets, the proportion of protein nodes without unique peptides ranged from 6.4% to 55.0%. This highlights the need for novel methods that can quantify proteins without unique peptides. The knowledge about the structure of the bipartite peptide-protein graphs gained in this study will be useful for the development of such algorithms. Bipartite graph ; In silico ; Peptide ; Computational biology ; Computer science ; Combinatorics ; Graph ; Biology ; Bioinformatics ; Mathematics ; Genetics ; Biochemistry ; Gene Advanced Proteomics Techniques and Applications ; Bioinformatics and Genomic Networks ; Machine Learning in Bioinformatics
Authors: Tiande Cheng | Peng Li | Junchao Ma | Xingguo Tian | Nan Zhong
Source: Processes (article, 2022-07-28)
Field: Chemistry — Analytical Chemistry

Identification of Four Chicken Breeds by Hyperspectral Imaging Combined with Chemometrics The current study aims to explore the potential of the combination of hyperspectral imaging and chemometrics in the rapid identification of four chicken breeds. The hyperspectral data of four chicken breeds were collected in the range of 400–900 nm. Five pretreatment methods were used to pretreat the original spectra. The important characteristic wavelength variables were extracted by random frog (RF), successive projection algorithm (SPA), and competitive adaptive reweighted sampling (CARS) algorithms. The classification models were established by using support vector machine (SVM), k-nearest neighbor (KNN), and partial least squares-discriminant analysis (PLS-DA). The results showed that the mean normalization pretreatment method was preferable, and overall classification accuracy of SVM-based models was higher than that of KNN-based and PLS-DA-based models. The correct classification rate (CCR) of the full-spectrum SVM model (Full-SVM) could reach 96.25%. The SPA method extracted 13 important wavelengths, and the SVM model based on SPA (SPA-SVM) achieved 90% CCR. This study can provide a theoretical reference for the discriminant analysis of chicken breeds. Hyperspectral imaging ; Support vector machine ; Pattern recognition (psychology) ; Chemometrics ; Artificial intelligence ; Linear discriminant analysis ; Mathematics ; Partial least squares regression ; Random forest ; Computer science ; Statistics ; Machine learning Spectroscopy and Chemometric Analyses ; Advanced Chemical Sensor Technologies ; Meat and Animal Product Quality
Authors: Alina Pyka
Source: Processes (article, 2022-10-14)
Field: Chemistry — Analytical Chemistry

New TLC Method Combined with Densitometry for Determination of Sertraline and Fluoxetine in Pharmaceutical Preparations TLC combined with densitometry was used, and chromatographic conditions were developed to determination both fluoxetine and sertraline in pharmaceuticals. The mobile phase with the composition of acetone, chloroform, and ammonia (10:5:1, v/v) allowed separation of the most degradation products of sertraline and fluoxetine from all nineteen used in the study of mobile phases. Therefore, this mobile phase was selected as optimal for the analysis of sertraline and fluoxetine in pharmaceutical formulations. The RF values of sertraline and fluoxetine differ from the degradation products of fluoxetine and sertraline. Therefore, the developed chromatographic conditions can be used for the simultaneous determination of fluoxetine and sertraline. Confirmation of the identity of the active substance can be made on the basis of the compliance of the RF values and the spectrodensitograms of the substance from the pharmaceutical preparation and the standard of fluoxetine or sertraline, respectively. The developed method was simple, economical, specific, precise, accurate, sensitive, and robust, with a good range of linearity for the quantification of fluoxetine and sertraline in pharmaceutical preparations. TLC in combination with densitometry can be recommended for the analysis of fluoxetine and sertraline in the absence of HPLC in the laboratory or to confirm results obtained with other analytical techniques. Fluoxetine ; Sertraline ; Densitometry ; Chromatography ; Chemistry ; Pharmacology ; Medicine ; Antidepressant ; Psychiatry ; Internal medicine Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Pharmacological Effects and Assays