jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: John M. Simmie
Source: ChemRxiv (preprint, 2020-11-25)
Field: Chemistry — Organic Chemistry

Unknown Knowns: Case Studies in Uncertainties in the Computation of Thermochemical Parameters &lt;div&gt;Both the computation of, and the uncertainties associated, with gas-phase molar formation enthalpies are now quite well established for systems comprised of tens of ‘heavy’ atoms chosen from the commonest elements. The same cannot be said for derived thermochemical quantities such as entropy, heat capacity and an enthalpy function. Whilst the application of well known statistical thermodynamic relations is mostly understood, the determination of the uncertainty with which such values can be obtained has been little studied — apart, that is, for a general protocol devised by Goldsmith et al. [J. Phys. Chem. A, 2012, 116, 9033–9057]. Specific examples from that work are explored here and it is shown that their estimates are overly pessimistic. It is also evident that for some species the calculated thermochemical parameters show very little variation with either the level of theory, or basis set, or treatment of vibrational modes — this renders the inclusion of such species in databases designed to validate new methods of limited value.&lt;br&gt;&lt;/div&gt; Computation ; Enthalpy ; Thermodynamics ; Statistical physics ; Heat capacity ; Chemistry ; Mathematics ; Physics ; Algorithm Chemical Thermodynamics and Molecular Structure ; thermodynamics and calorimetric analyses ; Scientific Measurement and Uncertainty Evaluation
Authors: Irving Morgado-González | Martín Ortiz Domínguez | Edgar Cardoso-Legorreta | Arturo Cruz Avilés
Source: Ingenio y Conciencia Boletín Científico de la Escuela Superior Ciudad Sahagún (article, 2020-01-05)
Field: Materials Science — Materials Chemistry

Estimación de la capa Fe2B borurada mediante mínimos cuadrados difusos En el presente estudio se evaluó la cinética de crecimiento de la capa borurada Fe2B en un acero AISI 9840 mediante un sistema difuso basado en el algoritmo de mínimos cuadrados recursivos difusos. La capa Fe2B fue formada experimentalmente en la superficie del material usando el proceso de borurización de empaquetamiento en polvo a temperaturas de 1123 – 1273 K con tiempos de 2, 4, 6 y 8 h. Se propusieron funciones de pertenencia Gaussianas con defusificación de promedio-central, el producto de la t-norma para la premisa, y un producto de implicación. La estructura del sistema difuso propuesto está basado en dos funciones de pertenencias para la entrada (tiempo y temperatura) y una función delta para predecir la salida dada un par de datos de entrada. Los resultados del espesor de la capa Fe2B estimadas por el sistema difuso muestran un error promedio menor al 1% para las cuatro temperaturas y cuatro tiempos de tratamiento. Las capas de Fe2B se caracterizaron mediante técnicas experimentales de: Difracción de Rayos X y Microscopía Electrónica de Barrido. Economics Metal Alloys Wear and Properties ; Tunneling and Rock Mechanics ; Powder Metallurgy Techniques and Materials
Authors: N. D. Bobby
Source: Medico-Legal Update (article, 2020-01-27)
Field: Chemistry — Analytical Chemistry

Non-Invasive Method of Measuring Blood Sugar in the Early Stage and Diagnose the Result Using Discrete Wavelet Transform Monitoring of blood glucose levels is clinically crucial in managing diseases affecting insulin secretion and resistance, most notably diabetes mellitus and cystic fibrosis. Blood glucose s used to monitor the amount of glucose in the blood, especially patients with symptoms with the abnormally of high or low blood glucose levels. Most recently, they enable diabetic patients to administer appropriate insulin doses to human health. The availability of in-house glucometers, as opposed to clinical-use equipment, has dramatically improved the quality of life of diabetic’s patient. However, such monitors require a blood draw through finger pricks for each test, which causes pain and inconvenience. Each test also needs a new test-strip, contributing to the recurring cost of such a device. Typically the blood glucose monitoring is the non-invasive technique which may cause distress and discomfort, particularly in the pediatric patient. We introduce an architecture that uses Near Infrared (NIR) spectroscopy to determine blood glucose levels based on transmittance spectroscopy on the nose lobe. The Measurement of glucose in the respiratory fluid by a collection of exhaled breath in condensate and therefore, a potentially clinically useful method of estimating blood glucose levels identified and therefore it is the excellent agreement between these diabetics blood glucose level. Medicine ; Diabetes mellitus ; Blood sugar ; Blood glucose monitoring ; Insulin ; Intensive care medicine ; Internal medicine ; Endocrinology Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Natural Products and Biological Research
Authors: Alice Dohnálková
Source: Microscopy Today (article, 2020-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Microscopy &amp; Microanalysis 2019 Microanalysis ; Microscopy ; Materials science ; Chemistry ; Analytical Chemistry (journal) ; Chromatography ; Physics ; Optics ; Organic chemistry Electron and X-Ray Spectroscopy Techniques ; Advanced Materials Characterization Techniques
Authors: Ignacio Fdez. Galván | Gerardo Raggi | Roland Lindh
Source: ChemRxiv (preprint, 2020-12-13)
Field: Materials Science — Materials Chemistry

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging Gaussian process regression has recently been explored as an alternative to standard surrogate models in molecular equilibrium geometry optimization. In particular, the gradient-enhanced Kriging approach in association with internal coordinates, restricted-variance optimization, and an efficient and fast estimate of hyperparameters have demonstrated performance on par or better than standard methods. In this report we extend the approach to constrained optimizations and transition states, and benchmark it for a set of reactions. We compare the performance of the new developed method with the standard techniques in the location of transition states and in constrained optimizations, both isolated and in the context of reaction path computation. The results show that the method outperforms the current standard in efficiency as well as in robustness. Kriging ; Robustness (evolution) ; Computation ; Mathematical optimization ; Computer science ; Gaussian ; Benchmark (surveying) ; Variance (accounting) ; Path (computing) ; Gaussian process ; Algorithm ; Mathematics ; Chemistry ; Computational chemistry ; Machine learning Machine Learning in Materials Science ; Advanced Multi-Objective Optimization Algorithms ; Process Optimization and Integration
Authors: Ignacio Fdez. Galván | Gerardo Raggi | Roland Lindh
Source: ChemRxiv (preprint, 2020-11-05)
Field: Materials Science — Materials Chemistry

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging Gaussian process regression has recently been explored as an alternative to standard surrogate models in molecular equilibrium geometry optimization. In particular, the gradient-enhanced Kriging approach in association with internal coordinates, restricted-variance optimization, and an efficient and fast estimate of hyperparameters have demonstrated performance on par or better than standard methods. In this report we extend the approach to constrained optimizations and transition states, and benchmark it for a set of reactions. We compare the performance of the new developed method with the standard techniques in the location of transition states and in constrained optimizations, both isolated and in the context of reaction path computation. The results show that the method outperforms the current standard in efficiency as well as in robustness. Kriging ; Robustness (evolution) ; Mathematical optimization ; Computation ; Computer science ; Benchmark (surveying) ; Gaussian ; Path (computing) ; Variance (accounting) ; Gaussian process ; Algorithm ; Mathematics ; Chemistry ; Computational chemistry ; Machine learning Machine Learning in Materials Science ; Advanced Multi-Objective Optimization Algorithms ; Process Optimization and Integration
Authors: Maija Paakki
Source: UTUPub (University of Turku) (article, 2020-09-07)
Field: Chemistry — Analytical Chemistry

The Importance of natural colors in food for the visual attractiveness of everyday lunch Food is always seen to possess colors. Colors are one of the first sensory stimuli in the perception of food, and color cues are utilized to imagine the expected taste, flavor and liking of food. Although the importance of visual signals and aesthetics at the buying stage of products has been recognized, the color-related determinants of visual attractiveness of everyday food is an under-investigated theme. The aim of this thesis was to investigate the influence of natural colors and color combinations on the visual attractiveness of food. The focus was on typical foodstuffs (vegetables having a wide range of colors) consumed at Finnish everyday lunches. In the experiments, both quantitative consumer studies and qualitative interviews were conducted. Food components’ color values (L*, a*, b*) were measured by digital image analysis and different color dimensions were calculated to describe color combinations in food. In addition, the interdependence of the color-related attractiveness of food and individual attitudes was investigated. Colors and color combinations in food were found to influence the visual attractiveness of food by contributing to the identification of food components, generating expectations about taste, freshness and quality of food, and influencing the overall attractiveness of appearance. In general, colorful, typical, bright, and vivid colors in lunch food were found attractive. Color contrasts and color variation were found to increase the impression of variety, and consequently the preferred complexity of food. In addition, colors were used to estimate the degree of freshness, also associated with attractiveness. The influence of colors on the visual attractiveness of food was found to be important but unconscious, difficult to verbalize, and individual-dependent. Visually attractive and aesthetically pleasing lunch food was described as easy to identify and recognize (perceptual fluency). Consequently, the presence of clear and typical colors in food that improved the easy and quick observation and identification of food components were preferred. At workday lunches, pleasantness, fluency, functionality, and tidiness were found to be the colorrelated determinants of aesthetic pleasure. Color is one part of the holistic multisensory experience of food, and it is preferred that every part of the experience is in congruence. This study focused on the Finnish everyday lunch context, and the results can be utilized to improve the visual attractiveness of food, and consequently, to nudge people to select a healthier diet with more vegetables. The results and the tools used in this thesis can be applied in further research to investigate the colorrelated determinants of visual attractiveness and aesthetic pleasure in food in various contexts. Attractiveness ; Natural (archaeology) ; Natural food ; Food science ; Aesthetics ; Art ; Geography ; Biology Dye analysis and toxicity ; Culinary Culture and Tourism
Authors: Federico Stilo | Erica Liberto | E. Reichenbach Stephen | Qingping Tao | Carlo Bicchi | Chiara Cordero
Source: Institutional Research Information System University of Turin (University of Turin) (article, 2020-01-01)
Field: Chemistry — Spectroscopy

Long-term studies on virgin olive oil volatiles: untargeted and targeted fingerprinting by comprehensive two-dimensional gas chromatography with mass spectrometry Mass spectrometry ; Gas chromatography–mass spectrometry ; Olive oil ; Chemistry ; Gas chromatography ; Chromatography ; Term (time) ; Food science Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies ; Edible Oils Quality and Analysis
Authors: Taekwang Jang | Michel Bron | Mathieu Coustans
Source: IEEE Solid-State Circuits Magazine (article, 2020-01-01)
Field: Materials Science — Materials Chemistry

Switzerland Lecture on Circuit and Device Implications for Reliable Flash and Phase-Change Memory [Chapters] Presents information on various SSCS Society chapters. Phase-change memory ; Flash (photography) ; Phase change ; Flash memory ; Computer science ; Engineering physics ; Computer hardware ; Engineering ; Art ; Visual arts Phase-change materials and chalcogenides ; Chalcogenide Semiconductor Thin Films ; Quantum Dots Synthesis And Properties
Authors: Wei Liang | Tieping Wei | Xiaoxiang Yang
Source: Materials Science (article, 2020-08-17)
Field: Materials Science — Materials Chemistry

Constitutive Model of Thin Metal Sheet in Bulging Test Considering Strain Gradient Hardening The study of the size effect was one of the most important subjects in the field of micro-forming. To investigate the stress of the thin sheet in the bulging test with the second order size effect, a constitutive equation considering the strain gradient hardening was proposed. Based on the equation, the stress of the thin sheet during the bulging test was calculated by the finite element method. The bulging tests with various thicknesses of brass sheets and radiuses of punching balls were performed to verify the proposed equation. The results showed that the constitutive equation could capture the stress variations, while the simulation using the constitutive equation from the conventional theory of plasticity showed the results with large deviation from those of the experiment. It was found that the stress was sensitive to the thickness of the sheet and the radius of the punching ball in bulging test of thin brass sheet. The bulging of the thin brass sheet with a thickness below ten times of its material intrinsic length would cause the generation of the geometrically necessary dislocations, which induced the strain gradient hardening. Besides that, the decrement of the punching ball radius would also increase the inhomogeneous deformation and enhance the strain gradient hardening during the thin sheet bulging process. The strain gradient hardening during the thin sheet bulging test was related to the strain of the sheet. The hardening effect of the strain gradient was obvious when the strain was small. The strain gradient hardening should be considered in the thin sheet bulging test with the second order size effect. Materials science ; Brass ; Strain hardening exponent ; Sheet metal ; Punching ; Hardening (computing) ; Constitutive equation ; Composite material ; Finite element method ; Structural engineering ; Metallurgy ; Engineering ; Copper Microstructure and mechanical properties ; Nonlocal and gradient elasticity in micro/nano structures ; Metal Forming Simulation Techniques
Authors: Erick Guimarães França | Waleska Renata Pereira Costa | Eduardo de Faria Franca | Carlos Alberto de Oliveira
Source:  (article, 2020-11-23)
Field: Materials Science — Materials Chemistry

COMPORTAMENTO DE FTALOCIANINA LIPOSSOMAL NO CONTEXTO DA DINÂMICA MOLECULAR Since the early 1990s, hydrated phospholipid bilayers have been studied using computational modeling methods. In this context, the simulation of the behavior of lipid biomembranes is a promising area, not only for its applications in the understanding of cell membranes, but also for its application to several drug delivery systems widely used and studied during the last decades. Is this worj performed computational simulations of lipid membranes added or not with cholesterol and zinc phthalocyanine, to obtain membrane density values, zinc phthalocyanine side diffusion, system and drug atomic mobility and density maps of the system using GROMACS. Liposomes with suitable ratio between free cholesterol and esterified cholesterol and phospholipids showed encapsulation rates of approximately 80%. In conclusion, The interaction of photosensitizers with free cholesterol influences their spatial disposition in the bi-layers and is directly related to the cell mortality rate. Phospholipid ; Membrane ; Liposome ; Context (archaeology) ; Cholesterol ; Drug delivery ; Lipid bilayer ; Molecular dynamics ; Phthalocyanine ; Chemistry ; Materials science ; Biophysics ; Nanotechnology ; Biochemistry ; Computational chemistry Porphyrin and Phthalocyanine Chemistry ; Enzyme Catalysis and Immobilization
Authors: O.V. Tinkov | N. N. MURATOV | Eugene N. Muratov | Jerzy Leszczyński | L. N. Ognichenko | Frances C. Hill | Victor E. Kuz'Min | Leonid Gorb | Anna P. Kosinskaya
Source: UNC Libraries (article, 2020-04-22)
Field: Chemistry — Organic Chemistry

Computational assessment of environmental hazards of nitroaromatic compounds: influence of the type and position of aromatic ring substituents on toxicity This study summarizes the results of our recent QSAR and QSPR investigations on prediction of numerous aspects of environmental behavior of nitro compounds. In this study, we applied the QSAR/QSPR models previously developed by our group for virtual screening of energetic compounds, their precursors and other compounds containing nitro groups. To make predictions on the environmental impact of nitro compounds, we analyzed the trends in the change of the experimentally obtained and QSAR/QSPR-predicted values of aqueous solubility, lipophilicity, Ames mutagenicity, bioavailability, blood–brain barrier penetration, aquatic toxicity on T. pyriformis and acute oral toxicity on rats as a function of chemical structure of nitro compounds. All the models were developed using simplex descriptors in combination with random forest (RF) modeling techniques. We interpreted the possible environmental impact (different toxicological properties) in terms of dividing considered nitro compounds based on hydrophobic and hydrophilic characteristics and in terms of the influence of their molecular fragments that promote and interfere with toxicity. In particular, we found that, in general, the presence of amide or tertiary amine groups leads to an increase in toxicity. Also, it was predicted that compounds containing a NO2 group in the para-position of a benzene ring are more toxic than meta-isomers, which, in turn, are more toxic than ortho-isomers. In general, we concluded that hydrophobic nitroaromatic compounds, especially the ones with electron-accepting substituents, halogens and amino groups, are the most environmentally hazardous. Ring (chemistry) ; Chemistry ; Position (finance) ; Environmental chemistry ; Toxicity ; Computational chemistry ; Organic chemistry ; Business Chemical Thermodynamics and Molecular Structure ; Toxic Organic Pollutants Impact
Authors: Michal Levin | Marion Scheibe | Falk Butter
Source: Research Square (preprint, 2020-04-27)
Field: Materials Science — Biomaterials

Proteotranscriptomics assisted gene annotation and spatial proteomics of Bombyx mori BmN4 cell line Abstract Background The process of identifying all coding regions in a genome is crucial for any study at the level of molecular biology, ranging from single-gene cloning to genome-wide measurements using RNA-Seq or mass spectrometry. While satisfactory annotation has been made feasible for well-studied model organisms through great efforts of big consortia, for most systems this kind of data is either absent or not adequately precise. Results Combining in-depth transcriptome sequencing and high resolution mass spectrometry, we here use proteotranscriptomics to improve gene annotation of protein-coding genes in the Bombyx mori cell line BmN4 which is an increasingly used tool for the analysis of piRNA biogenesis and function. Using this approach we provide the exact coding sequence and evidence for more than 6,200 genes on the protein level. Furthermore using spatial proteomics, we establish the subcellular localization of thousands of these proteins. We show that our approach outperforms current Bombyx mori annotation attempts in terms of accuracy and coverage. Conclusions We show that proteotranscriptomics is an efficient, cost-effective and accurate approach to improve previous annotations or generate new gene models. As this technique is based on de-novo transcriptome assembly, it provides the possibility to study any species also in the absence of genome sequence information. Computational biology ; Annotation ; Gene ; Genome project ; Biology ; Transcriptome ; Genome ; Proteomics ; Gene Annotation ; Bombyx mori ; Bombyx ; Proteogenomics ; Reference genome ; Genomics ; Genetics ; Gene expression Silk-based biomaterials and applications ; Animal Genetics and Reproduction ; Viral Infectious Diseases and Gene Expression in Insects
Authors: Y K Anupama | S. Amutha | D. R. Ramesh Babu
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2020-01-14)
Field: Chemistry — Analytical Chemistry

An Ensemble Classifier Approach for Diagnosis of Breast Cancer <em>Accurate and early diagnosis of breast cancer increases survival rate of patients. Diagnosis of Breast cancer involves identifying tumour as either benign or malignant. In this paper, proposed methodology is an integration of ensemble classifiers AdaBoost and Random Forest named as ADARF a prediction model for diagnosis of breast cancer. The main objective is to enhance the performance and to reduce error. Experimental result shows that the proposed approach has higher accuracy of 98.8% compared to Logistic Regression (LR), K Nearest Neighbour (KNN) and Support Vector Machine (SVM) classifiers.</em> Breast cancer ; Classifier (UML) ; Ensemble learning ; Artificial intelligence ; Computer science ; Machine learning ; Pattern recognition (psychology) ; Medicine ; Cancer ; Internal medicine Spectroscopy and Chemometric Analyses ; AI in cancer detection ; Artificial Intelligence in Healthcare
Authors: Sami Pietilä | Tomi Suomi | Laura L. Elo
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2020-12-22)
Field: Chemistry — Spectroscopy

Metaproteomics boosted up by untargeted data-independent acquisition data analysis framework Abstract Mass spectrometry based metaproteomics is a relatively new field of research that provides the ability to characterize the functionality of microbiota. Recently, we were the first to demonstrate the applicability of data-independent acquisition (DIA) mass spectrometry to the analysis of complex metaproteomic samples. This allowed us to circumvent many of the drawbacks of the conventionally used data-dependent acquisition (DDA) mass spectrometry, mainly the limited reproducibility when analyzing samples with complex microbial composition. However, the previous method still required additional DDA data on the samples to assist the DIA analysis. Here, we introduce, for the first time, a DIA metaproteomics approach that does not require any DDA data, but instead replaces a spectral library generated from DDA data with a pseudospectral library generated directly from the metaproteomics DIA samples. We demonstrate that using the new DIA-only approach, we can achieve higher peptide yields than with the DDA-assisted approach, while the amount of required mass spectrometry data is reduced to a single DIA run per sample. The new DIA-only metaproteomics approach is implemented as open-source software package DIAtools 2.0 , which is freely available from DockerHub. Metaproteomics ; Mass spectrometry ; Computer science ; Data mining ; Data acquisition ; Software ; Chemistry ; Chromatography ; Proteomics Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies