jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zachary Smith | Debabrata Pramanik | Sun-Ting Tsai | Pratyush Tiwary
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2018-10-10)
Field: Chemistry — Spectroscopy

Multi-dimensional spectral gap optimization of order parameters (SGOOP) through conditional probability factorization Spectral gap optimization of order parameters (SGOOP) (Tiwary and Berne, Proc. Natl. Acad. Sci. 113 2839 (2016)) is a method for constructing the reaction coordinate (RC) in molecular systems, especially when they are plagued with hard to sample rare events, given a larger dictionary of order parameters or basis functions, and limited static and dynamic information about the system. In its original formulation, SGOOP is designed to construct a 1-dimensional RC. Here we extend its scope by introducing a simple but powerful extension based on the notion of conditional probability factorization where known features are washed out to learn additional and possibly hidden features of the energy landscape. We show how SGOOP can be used to proceed in a sequential and bottom-up manner to (i) systematically probe the need for extending the dimensionality of the RC, and (ii) if such a need is identified, learn additional coordinates of the RC in a computationally efficient manner. We formulate the method and demonstrate its usefulness through three illustrative examples, including the challenging and important problem of calculating the kinetics of benzene unbinding from the protein T4L99A lysozyme, where we obtain excellent agreement in terms of dissociation pathway and kinetics with other sampling methods and experiments. In this last case, starting from a larger dictionary of fairly generic and arbitrarily chosen 11 order parameters, we demonstrate how to automatically learn a 2-dimensional RC, which we then use in the infrequent metadynamics protocol to obtain 16 independent unbinding trajectories. We believe our method will be a big step in increasing the usefulness of SGOOP in performing intuition-free sampling of complex systems. Finally, we believe that the usefulness of our protocol is amplified by its applicability to not just SGOOP but also other generic methods for constructing the RC. Metadynamics ; Factorization ; Curse of dimensionality ; Computer science ; Simple (philosophy) ; Algorithm ; Mathematical optimization ; Statistical physics ; Mathematics ; Artificial intelligence ; Computational chemistry ; Molecular dynamics ; Chemistry ; Physics Mass Spectrometry Techniques and Applications ; Advanced Chemical Physics Studies ; Protein Structure and Dynamics
Authors: Sehijpal Singh Khangura | Jai Inder Preet Singh | Vikas Dhawan
Source: Zenodo (CERN European Organization for Nuclear Research) (article, 2018-08-01)
Field: Materials Science — Polymers and Plastics

Effect Of Curing Temperature On Mechanical Properties Of Jute Fiber Reinforced Polylactic Acid Based Green Composite Global warming, growing awareness of the environment, waste management issues, dwindling fossil resources, and rising oil prices resulted to increase the research in the materials that are friendly to our health and environment. Due to these reasons, green products are increasingly being promoted for sustainable development. In this work, fully biodegradable green composites have been developed using jute fibers as reinforcement and poly lactic acid as matrix material by film stacking technique. The effect of curing temperature during development of composites ranging from 160 °C, 170 °C, 180 °C and 190 °C was investigated for various mechanical properties. Results obtained from various tests indicate that impact strength decreases with an increase in curing temperature, but tensile and flexural strength increases till 180 °C, thereafter both the properties decrease. This study gives an optimum curing temperature for the development of jute/PLA composites. Polylactic acid ; Composite material ; Curing (chemistry) ; Composite number ; Materials science ; Fiber ; Polymer Natural Fiber Reinforced Composites
Authors: Mohammad Ghahremanpour | Paul J. van Maaren | Carl Caleman | Geoffrey Hutchison | David van der Spoel
Source: ChemRxiv (preprint, 2018-09-03)
Field: Chemistry — Organic Chemistry

Polarizable Drude Model with s-type Gaussian or Slater Charge Density for General Molecular Mechanics Force Fields Submitted manuscript that describes derivation of atomic polarization and exponents for Gaussian or Slater distribution functions to describe polarizable atoms in force fields. Parameters are provided based on the General Amber Force Field, for H, C, N, O, F, P, S, Cl, Br, I.&lt;br&gt; Polarizability ; Force field (fiction) ; Gaussian ; Type (biology) ; Formalism (music) ; Physics ; Polarization (electrochemistry) ; Charge density ; Classical mechanics ; Statistical physics ; Quantum mechanics ; Mathematical physics ; Computational chemistry ; Chemistry ; Molecule ; Physical chemistry Chemical Thermodynamics and Molecular Structure ; Thermal and Kinetic Analysis ; Advanced Physical and Chemical Molecular Interactions
Authors: Alsiad Ahmed Almetwally | Hazem Yassin
Source: التصميم الدولية (article, 2018-07-01)
Field: Materials Science — Polymers and Plastics

Thermal comfort properties of summer and winter outerwear knitted fabrics Comfort is considered one of the most important properties required by the consumers when purchasing clothes. Thermal comfort can be divided into physiological and psychological ones. This study aimed to differentiate between different knitted structures that randomly selected from the Egyptian market in order to be used as summer and winter outerwear in terms of their thermal comfort. Thermal comfort was characterized in this study by air permeability, thermal conductivity, thermal resistance and water vapor transmission in the fabric. One-Way analysis was used to differentiate between knitted fabric samples. The findings of this study revealed that knitted fabric weight is the most influential factor on thermal comfort properties. With regard to summer and winter outerwear, there were significant differences among knitted fabric samples in terms of their thermal comfort properties. Thermal comfort ; Air permeability specific surface ; Clothing ; Thermal conductivity ; Composite material ; Thermal ; Materials science ; Thermal resistance ; Environmental science ; Architectural engineering ; Engineering ; Meteorology ; Geography Textile materials and evaluations ; Industrial Vision Systems and Defect Detection ; Thermoregulation and physiological responses
Authors: Maurizio Albano | A. Haddad | Nathan Bungay
Source:  (article, 2018-09-01)
Field: Materials Science — Materials Chemistry

Is the dry-band characteristic a function of pollution and insulator design? This research work aims to assess whether dry-band formation and location are function of pollution level with the application of new insulator surface design. Artificial pollution tests have been performed on a 4-shed 11kV insulators with conventional and textured surface designs in clean-fog chamber and a voltage ramp shape source. The statistical location and extension of the dry-bands during these comparative tests have been analysed and it may offer good suggestions to establish design guidelines in dry-band control. Insulator (electricity) ; Pollution ; Environmental science ; Function (biology) ; Remote sensing ; Computer science ; Engineering ; Electrical engineering ; Geology High voltage insulation and dielectric phenomena ; Aerosol Filtration and Electrostatic Precipitation ; Lightning and Electromagnetic Phenomena
Authors: Andrzej Dylewski | Waldemar Łogin
Source: Advances in Science and Technology – Research Journal (article, 2018-06-01)
Field: Materials Science — General Materials Science

USE OF THE FINITE ELEMENT METHOD TO DESIGN THE PROPERTIES OF SHAPED JOINTS MADE OF COMPOSITE MATERIALS Polskie Zaklady Lotnicze in Mielec within the framework of the BloStEr project implemented in the sectoral program INNOLOT develops technology whose main idea is to be able to connect parts into structures through the use of specially designed shaped joins. The article presents the results of numerical analyzes of the selected shape joint made of long fiber composite and verification of analyzes on real object. The second part of the paper presents the results of performed numerical analyzes, which investigated the influence of the change of the layer system on the properties of the joint, in particular the opening force and deformation phenomena of the working elements. Finite element method ; Composite number ; Materials science ; Structural engineering ; Composite material ; Element (criminal law) ; Engineering Material Properties and Applications ; Mechanical and Thermal Properties Analysis
Authors: N. Gokarneshan
Source: Research & Development in Material Science (review, 2018-03-08)
Field: Materials Science — Polymers and Plastics

A Review of Some Significant Research Trends in Yarn Texturising Crimson is an Open-access academic publisher has a vision to establish Open Science platform that seeks to provide equal opportunity. Our mission is to offer quality editorial services, significant resources into technology innovation, freely accessible, discoverable scientific information, and high-quality publications. Tamil ; Textile ; Yarn ; Engineering ; Geography ; Archaeology ; Mechanical engineering ; Art Textile materials and evaluations
Authors: Alev Erenler | R. Tuğrul Ogulata
Source: Journal of Textile Engineering & Fashion Technology (article, 2018-10-18)
Field: Materials Science — Polymers and Plastics

Prediction of air permeability properties with artificial neural network models of fabrics which applied softness and water repellent finishing treatments In this research it is aimed to predict fabrics' air permeability properties by artificial neural networks before production with using inputs like some fabric parameters and finishing treatments. For this aim 27 various fabrics were weaved. After dyeing, softness and water repellent finishing treatments were applied to fabrics in 3 different concentrations. Artificial neural network models were established to predict fabrics' air permeability values with the selected 7 inputs such as weft yarn number, weft density, weaving pattern, fabric weight, fabric thickness, finishing treatment and finishing treatment concentrations. The best results which regression degree is R=0,99821 were obtained with two hidden layer network with 20 neurons. It also designed an interface for estimation using the matlab gui program. Air permeability specific surface ; Artificial neural network ; Water repellent ; Permeability (electromagnetism) ; Environmental science ; Artificial intelligence ; Computer science ; Materials science ; Composite material ; Chemistry Textile materials and evaluations
Authors: Sherry Bhalla | Kumardeep Chaudhary | Ankur Gautam | Suresh Sharma | Gajendra P. S. Raghava
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2018-05-15)
Field: Chemistry — Spectroscopy

A web bench for analysis and prediction of oncological status from proteomics data of urine samples Abstract Urine-based cancer biomarkers offer numerous advantages over the other biomarkers and play a crucial role in cancer management. In this study, an attempt has been made to develop proteomics-based prediction models to discriminate patients of oncological disorders related to urinary tract and healthy controls from their urine samples. The dataset used in this study was obtained from human urinary peptide database that contains urine proteomics data of 1525 oncological and 1503 healthy controls with the spectral intensity of 5605 peptides. First, we identified peptide spectra using various feature selection techniques, which display different intensity and occurrence in oncological samples and healthy controls. Based on selected 173 peptide-based biomarkers, we developed models for predicting oncological samples and achieved maximum accuracy of 91.94% with 0.84 MCC. Prediction models were also developed based on spectral intensities with known peptide sequences. We also quantitated the amount of protein in a sample based on intensities of its fragments/peptides and developed prediction models based on protein expression. It was observed that certain proteins and their peptides such as fragments of collagen protein are more abundant in oncological samples. Based on this study, we also developed a web bench, CancerUBM, for mining proteomics data, which is freely available at http://webs.iiitd.edu.in/raghava/cancerubm/ . Proteomics ; Urine ; Urinary system ; Peptide ; Computational biology ; Biomarker ; Quantitative proteomics ; Biomarker discovery ; Computer science ; Bioinformatics ; Medicine ; Biology ; Internal medicine ; Biochemistry Advanced Proteomics Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Mass Spectrometry Techniques and Applications
Authors: Wang Shu-wen
Source: International Journal of Industrial and Manufacturing Systems Engineering (article, 2018-01-01)
Field: Chemistry — Analytical Chemistry

Estimating Canopy Nitrogen Content of Rice Using Hyperspectral Reflectance Combined with SG-FD-CARS-ELM in Cold Region In this study, visible and near infrared hyperspectral imaging technique was used to predict canopy leaf nitrogen content (CLNC) of rice in cold region. Canopy hyperspectral images of rice were acquired at tillering, jointing and heading stage, respectively. Original spectra was extracted using ENVI5.0 software, and leaf nitrogen content was obtained by chemical analysis method. 5 pre-processing methods of savitzky-golay smoothing (SG), multiplicative scatter correction (MSC), standard normal variate (SNV), first derivative (FD) and second derivative (SD) were used to eliminate unexpected noise. After comparing the performance of PLSR models based on spectra of full wavelengths after pre-processing, SG combined with FD had the best performance for eliminating the noise interference and improving the performance of models. In order to further simplify and enhance the models, 3 variable selection methods of successive projections algorithm (SPA), uninformative variable elimination (UVE) and competitive adaptive reweighted sampling (CARS) were used to select the characteristic wavelengths, and partial least square regression (PLSR) and extreme learning machine (ELM) were used to establish prediction models. After comparing the performance of PLSR models and ELM models, CARS could effectively select the wavelengths that had strong information and were not sensitive to external disturbance factors, and the nonlinear ELM model was more suitable for predicting CLNC of rice in cold region, the specific values of <i>RC</i><sup>2</sup> and <i>RP</i><sup>2</sup> of ELM models based on CARS were 0.906 and 0.888 for tillering stage, 0.903 and 0.892 for jointing stage, and 0.894, 0.887 for heading stage, respectively. The results of this study could provide a reference for quantitative analysis of nitrogen content of rice using hyperspectral technology. Hyperspectral imaging ; Canopy ; Partial least squares regression ; Smoothing ; Variable elimination ; Mathematics ; Extreme learning machine ; Remote sensing ; Algorithm ; Environmental science ; Biological system ; Computer science ; Artificial intelligence ; Statistics ; Botany ; Artificial neural network Spectroscopy and Chemometric Analyses ; Water Quality Monitoring and Analysis ; Remote Sensing and Land Use
Authors: Jongsu Jun | Jungsoo Gim | Yongkang Kim | Hyunsoo Kim | Su Jong Yu | Injun Yeo | Jiyoung Park | Jeong‐Ju Yoo | Young Youn Cho | Dong Hyeon Lee | Eun Ju Cho | Jeong‐Hoon Lee | Yoon Jun Kim | Seungyeoun Lee | Jung‐Hwan Yoon | Youngsoo Kim | Taesung Park
Source: BMC Systems Biology (article, 2018-12-01)
Field: Chemistry — Spectroscopy

Analysis of significant protein abundance from multiple reaction-monitoring data As exemplified by an application to HCC data set, LR-SAM more effectively identified proteins associated with clinical responses of treatment than LMM did. Computer science ; Selected reaction monitoring ; False discovery rate ; Sorafenib ; Data mining ; Computational biology ; Statistics ; Hepatocellular carcinoma ; Mathematics ; Mass spectrometry ; Biology ; Tandem mass spectrometry ; Chemistry ; Chromatography Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Protein Structure and Dynamics
Authors: Gaurav Verma | Shanker Suwan Singh | Rajan Singh | Abhishek Singh
Source: The Pharma Innovation (article, 2018-01-01)
Field: Chemistry — Inorganic Chemistry

Development and quality assessment of kalakand prepared by using buffalo milk blended with coconut milk and sapota Kalakand is one of the major heat desiccated indigenous milk product, which is gaining more popularity in modern societies of the developing countries. It contains milk solids in a fourfold concentration, its food and nutritive value is very high. Coconut and Sapota are tropical fruits with good anti-carcinogenic and anti-diabetic properties. The basic aim of study was to find out the quality parameters of Kalakand prepared by addition of Coconut milk and Sapota at different level of concentration (i.e. T0, T1, T2 and T3) using buffalo milk. The concentration of Coconut milk and Sapota in experimental samples were 15% & 5% for treatment T1; 10% & 10% for treatment T2 and 5% & 15% for treatment T3 respectively. While control sample T0 was prepared from 100% of buffalo milk. The concentration of sugar was 6% which was constant for all the treatments. The data collected on different aspects were tabulated and analysed statistically using the methods of analysis of variance and critical difference. Physicochemical analysis (protein, fat, total solids, moisture, ash, acidity and carbohydrate) was done for estimating its nutritional content and organoleptic characteristics (flavour and taste, body and texture, colour and appearance, overall acceptability) were judged by panel on 9 point hedonic scale. Overall acceptability score for treatments T0, T1, T2 and T3 were 7.5, 8.0, 8.4 and 8.9 respectively. The cost of production of final product for treatments T0, T1, T2 and T3 were 209, 222.57, 221.95 and 218 Rs. / Kg respectively. According to the analysis, treatment T1 with 15% Coconut milk and 5% Sapota was found to be the best among all. Thus, product acceptability judged by organoleptic evaluation and therapeutic value, the treatment can be rated as T1>T2>T3>T0. Food science ; Flavour ; Organoleptic ; Sugar ; Mathematics ; Total dissolved solids ; Completely randomized design ; Chemistry Coconut Research and Applications ; Food Science and Nutritional Studies ; Food and Agricultural Sciences
Authors: Michal Skalický
Source: Acta Polytechnica (article, 2018-07-02)
Field: Materials Science — Materials Chemistry

APPLICATION OF CORROSION PLATES IN DRINKING WATER Drinking water has always been, is and will be a strategic raw material. Stopping corrosion or at least minimisation of its impact while keeping quality drinking water supplies is a big challenge for the future. That is why the corrosion monitoring in the drinking water pipe system is one of the essentials for dealing with the issue. Areas of South Bohemia that were fitted with corrosion coupons and subsequently evaluated by the aggressiveness of water were chosen as examples for the study. The corrosion rate was monitored in drinking water during 35 and 82-day exposures. It was found that water in this part of the distribution system has the II. degree of the distribution system, i. e. medium. The evaluation of the corrosion rates also corresponds with the evaluation of the corrosion type using the Matlab. The impact of the corrosion plates on the general corrosion is slightly above 50 %. The occurrence of the pitting corrosion during such short disposure to a flowing drinking water in the pipeline is also significant. Corrosion ; Environmental science ; Water quality ; Raw water ; Pitting corrosion ; Metallurgy ; Pipeline transport ; Environmental engineering ; Materials science Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Water Treatment and Disinfection
Authors: Mehmet Koç | Ulaş Baysan | Ali Güngör | Figen Kaymak‐Ertekin
Source:  (article, 2018-09-11)
Field: Chemistry — Organic Chemistry

Effect of tray dryer’s independent variables (drying temperature and air velocity) on the quality of olive pomace and system’s energy efficiency In this study, the effects of drying temperature (70, 80, 90°C) and air velocity (0.5, 1.8 m/s) of hot air drying (tray drying) on quality of dried 2-phase olive pomace and system’s energy efficiency were investigated. The drying experiments were carried out in a tray dryer. The effects of drying conditions were evaluated with analyzing drying time, the primary and secondary oxidation and calculating specific moisture extraction rate (SMER), moisture extraction rate (MER) and specific energy consumption (SEC). The results showed that increase in drying temperature and decrease in air velocity led to decrease in quality of dried olive pomace. Keywords: Waste valorization, 2-phase olive pomace, Tray dryer, Energy efficiency, oxidation stability Tray ; Pomace ; Air velocity ; Extraction (chemistry) ; Moisture ; Materials science ; Energy consumption ; Pulp and paper industry ; Chemistry ; Food science ; Composite material ; Chromatography ; Mechanical engineering ; Engineering Edible Oils Quality and Analysis
Authors: А. А. Николаева | E. I. Korotkova | Елизавета Владимировна Булычева
Source: Industrial laboratory Diagnostics of materials (article, 2018-03-01)
Field: Chemistry — Analytical Chemistry

FLUORIMETRIC DETERMINATION OF SYNTHETIC FOOD DYES CARMOISINE AND PONCEAU 4R IN SOFT DRINKS We report on a fluorimetric determination of synthetic food azo dyes Ponceau 4R (E124) and Carmoisine (azorubine, E122) in soft drinks. Considered azo dyes are one of the most common and dangerous synthetic dyes, often used in children’s drinks to give them attractive red shades. The choice of fluorimetric method of analysis is motivated by high sensitivity, selectivity and total rapidity of the procedure compared to other (spectrophotometric, electrochemical and chromatographic) known methods, thus being rather useful for determination of low content of the substances. Specified working conditions for dye determination in beverages: excitation wavelength of 330 nm and detection interval 350 – 500 nm. Synthetic dyes were analyzed on a «Fluorat-02-Panorama» (Lumex LLC., St. Petersburg) fluid analyzer. The obtained wavelength of azo dye fluorescence (420 nm) is used as a working wavelength for quantitative determination of azo dyes Ponceau 4R and Carmoisine (azorubin) in soft drinks. The reproducibility of the results obtained for two food azo dyes using fluorimetric and spectrophotometric methods of their determination in soft drinks is shown. Chemistry ; Fluorescence ; Chromatography ; Tartrazine ; Excitation wavelength ; Optics Dye analysis and toxicity