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The significance of the properties of water for the working cycle of the kinesin molecular motor
PublicationExplicit solvent molecular dynamics simulations were performed in this study to investigate and discuss several aspects of the influence of the properties of water on the working cycle of a molecular motor from the kinesin superfamily. The main objects of attention were: the binding of the neck linker and the association of the kinesin and the tubulin. The docking of the neck linker is considered a crucial event during the working...
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Sources and fate of microplastics in marine and beach sediments of the Southern Baltic Sea—a preliminary study
PublicationMicroplastics’ sources and fate in marine bottom and beach sediments of strongly polluted Baltic Sea have been investigated.Microplastics were extracted using sodium chloride. Their qualitative identification was conducted using micro-Fourier-transform infrared spectroscopy (μFT-IR).
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Developments in Green Chromatography
PublicationGreen analytical chemistry is a widely recognized concept that has led to the development of new analytical methods with reduced environmental impact and minimized analyst occupational exposure. Achievements include the development of microextraction, ultrasound-assisted extraction (UAE), and microwave-assisted extraction (MAE) techniques. Research towards greener separation processes focuses on the elimination of toxic solvents...
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Study on extraction and characterization of anchote (Coccinia abyssinica) starch and reinforced enset (Ensete ventricosum) fiber for the production of reinforced bioplastic film
PublicationPopulation expansion is causing an increase in dependence on plastic materials. The worst aspects of conventional plastics were their inability to biodegrade, their poor capacity to transmit water vapor, and their production of greenhouse gases. Usages of bioplastics are necessary for the advancement of a green economy and environment in order to eradicate these drawbacks of traditional plastics. In this study, reinforced bioplastic...
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A review of amide bond formation in microwave organic synthesis
PublicationMicrowave-Assisted Organic Synthesis (MAOS) is one of the most current trends in organic chemistry. Herein, both the most popular and new approaches in microwave-syntheses of very important linkage in Nature - amide bond - are overviewed and compared with conventional synthetic routes.
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Analiza stanu nawierzchni i klas pojazdów na podstawie parametrów ekstrahowanych z sygnału fonicznego
PublicationCelem badań jest poszukiwanie parametrów wektora cech ekstrahowanego z sygnału fonicznego w kontekście automatycznego rozpoznawania stanu nawierzchni jezdni oraz typu pojazdów. W pierwszej kolejności przedstawiono wpływ warunków pogodowych na charakterystykę widmową sygnału fonicznego rejestrowanego przy przejeżdżających pojazdach. Następnie, dokonano parametryzacji sygnału fonicznego oraz przeprowadzano analizę korelacyjną w celu...
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Buried Object Characterization by Data-Driven Surrogates and Regression-Enabled Hyperbolic Signature Extraction
PublicationThis work addresses artificial-intelligence-based buried object characterization using FDTD-based electromagnetic simulation toolbox of a Ground Penetrating Radar (GPR) to generate B-scan data. In data collection, FDTD-based simulation tool, gprMax is used. The task is to estimate geophysical parameters of a cylindrical shape object of various radii, buried at different positions in the dry soil medium simultaneously and independently...
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Chemical structures, rheological and physical properties of biopolyols prepared via solvothermal liquefaction of Enteromorpha and Zostera marina biomass
PublicationIn this work, liquefied biomass from the Baltic Sea was used for the preparation of rigid polyurethane (PUR) foams. The biomass contained 10 wt% of Enteromorpha macroalgae and 90 wt% of Zostera marina seagrass characterized by a high content of cellulose. The influence of time, temperature and the type of solvent on the efficiency of the liquefaction process and properties of biopolyols was determined. Obtained materials were analyzed...
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Novel fast analytical method for indirect determination of MCPD fatty acid esters in edible oils and fats based on simultaneous extraction and derivatization
PublicationA novel method for indirect determination of MCPD esters levels in lipid samples has been developed. The method is based on combination of extraction and derivatisation in the same sample preparation step. It is achieved by the application of diethyl ether as extraction solvent for isolation of released from esterified forms analytes from water phase and dilution solvent for solid PBA – derivatisation agent. It is a noteworthy...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublicationThe importance of incorporating solvent polarization effects into the modeling of solvation processes has been well-recognized, and therefore a new generation of hybrid quantum mechanics/molecular mechanics (QM/MM) approaches that accounts for this effect is desirable. We present a fully self-consistent, mutually polarizable QM/MM scheme using the AMOEBA force field, in which the total energy of the system is variationally minimized...
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Environmental risk- based ranking of solvents by the combination of multimedia model and multi-criteria decision analysis
PublicationA novel procedure for assessing the environmental risk related to solvents emissions has been developed. The assessment of risk is based on hazard and exposure detailed investigations. The potential exposure related to different environmental phases is calculated with basic multimedia model, that gives the percentage distribution of solvent in environmental compartments as a result. Specific hazards– toxicological, environmental...
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A procedure for the determination of dichloromethane and tetrachloroethene in water using pervaporation and gas chromatography
PublicationIn the present study, pervaporation was applied to the determination of tetrachloroethene (PCE) and dichloromethane (DCM) in liquid samples. PCE is the most commonly used solvent in dry-cleaning processes. PCE belongs to group 2A of carcinogens (probably carcinogenic to humans) according to the classification of the International Agency for Research on Cancer (IARC). DCM is also widely used as an industrial solvent for the purification...
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Hybrid cross-linked chitosan/protonated-proline:glucose DES membranes with superior pervaporation performance for ethanol dehydration
PublicationThis work explores a protonated L-proline:glucose (molar ratio 5:1) deep eutectic solvent (DES) in fabricating biopolymer membranes utilizing chitosan (CS). Initially, the miscibility of CS and DES to prepare homogeneous dense blend membranes has been investigated. Different techniques, such as scanning electron microscopy, contact angle (CA), atomic force microscopy (AFM), Fourier transformed infrared spectroscopy (FTIR) and swelling...
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Rapid multi-objective design optimization of miniaturized impedance transformer by Pareto front exploration
PublicationFast multi-objective optimization of compact impedance transformer is discussed. A set of alternative designs representing possible trade-offs between conflicting design criteria, i.e., electrical performance (here, wideband matching) and the structure size, is obtained through Pareto front exploration by means of surrogate-assisted methods.
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Cost-efficient multi-objective design optimization of antennas in highly-dimensional parameter spaces
PublicationMulti-objective optimization of antenna structures in highly-dimensional parameter spaces is investigated. For expedited design, variable-fidelity EM simulations and domain patching algorithm are utilized. The results obtained for a monopole antenna with 13 geometry parameters are compared with surrogate-assisted optimization involving response surface approximation modeling.
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Fluctuation-Enhanced Sensing
PublicationFluctuation-enhanced sensing (FES) is an exciting and relatively new research field that promises to extend the range of information that can be extracted from a single sensor. In FES, the stochastic fluctuations of the sensor signal, rather than its average value, are recorded and analyzed. Typical components of such fluctuations are due to interactions at the microscopic level. Proper statistical analysis provides optimum sensory...
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Pareto Ranking Bisection Algorithm for EM-Driven Multi-Objective Design of Antennas in Highly-Dimensional Parameter Spaces
PublicationA deterministic technique for fast surrogate-assisted multi-objective design optimization of antennas in highly-dimensional parameters spaces has been discussed. In this two-stage approach, the initial approximation of the Pareto set representing the best compromise between conflicting objectives is obtained using a bisection algorithm which finds new Pareto-optimal designs by dividing the line segments interconnecting previously...
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Chemical Composition of Atmospheric Air in Nemoral Scots Pine Forests and Submountainous Beech Forests: The Potential Region for the Introduction of Forest Therapy
PublicationStudies show that forests are one of the main recreational destinations. This can be explained by their beneficial effects on the health of their visitors, which can be attributed to compounds from the terpene group. The aim of this research was to determine the chemical composition of air in the interiors of Nemoral Scots pine forests and submountainous beech forests, with the determination of compounds of the terpene group. Samples...
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Molecular basis of the osmolyte effect on protein stability: a lesson from the mechanical unfolding of lysozyme
PublicationOsmolytes are a class of small organic molecules that shift the protein folding equilibrium. For this reason, they are accumulated by organisms under environmental stress, and find applications in biotechnology where proteins need to be stabilized or dissolved. However, despite years of research, debate continues over the exact mechanisms underpinning the stabilizing and denaturing effect of osmolytes. Here, we simulated the mechanical...
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Unusual Influence of Fluorinated Anions on the Stretching Vibrations of Liquid Water
PublicationInfrared (IR) spectroscopy is a commonly used and invaluable tool in the studies of solvation phenomena in aqueous solutions. Concurrently, ab initio molecular dynamics (AIMD) simulations deliver the solvation shell picture at a molecular detail level and allow for a consistent decomposition of the theoretical IR spectrum into underlying spatial correlations. Here, we demonstrate how the novel spectral decomposition techniques...
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublicationIn drug optimization calculations, the molecular mechanics Poisson-Boltzmann surface area (MM-PBSA) method can be used to compute free energies of binding of ligands to proteins. The method involves the evaluation of the energy of configurations in an implicit solvent model. One source of errors is the force field used, which can potentially lead to large errors due to the restrictions in accuracy imposed by its empirical nature....
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Perspectives on the replacement of harmful organic solvents in analytical methodologies: a framework toward the implementation of a generation of eco-friendly alternatives
PublicationVolatile organic solvents derived from non-renewable fossil feedstocks are commonplace in analytical laboratories. In spite of their convenient performance in countless unit operations, their environmental, health and safety issues represent a major area of concern. The progressive replacement of organic solvents obtained from fossil resources by eco-friendly alternatives would involve remarkable advances within the framework of...
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Parametrization and Correlation Analysis Applied to Music Mood Classification .
PublicationThe paper presents a study on music mood categorization. First, a review of music mood models is presented. Then, the preparation of a set of music excerpts to be used in the experiments and music parametrization is described. Next, some listening tasks performed to obtain mood descriptors are introduced. Finally,the correlation between mood descriptors and features extracted from parameters is discussed. The paper concludes with...
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Rough Set-Based Classification of EEG Signals Related to Real and Imagery Motion
PublicationA rough set-based approach to classification of EEG signals registered while subjects were performing real and imagery motions is presented in the paper. The appropriate subset of EEG channels is selected, the recordings are segmented, and features are extracted, based on time-frequency decomposition of the signal. Rough set classifier is trained in several scenarios, comparing accuracy of classification for real and imagery motion....
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CLICK 'n' Sleep: Light-Switch Behavior of Triazole-Containing Tris(bipyridyl)ruthenium Complexes
PublicationA set of RuII complexes incorporating triazole subunits are presented. They show a solvent-dependent light-switch effect. Theoretical calculations revealed the excited states involved in the emission process. The findings are highly important for future design of light-switch sensors and suggest a severe restriction for functional photomolecular devices synthesized by CLICK chemistry.
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Soxhlet Extraction and New Developments Such as Soxtec in: Comprehansive Sampling and Sample Preparation
PublicationSoxhlet extraction is one of the most popular techniques for extraction of analytes from solid materials. Since its discovery in 1879, the standard Soxhlet technique has been routinely applied in almost every analytical laboratory. Up to this day, Soxhlet extraction technique remains a standard technique to which the performance of modern extraction techniques is compared.Over the years, an intensive research on different modifications...
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BASECOL2023 scientific content
PublicationContext. The global context of making numerous data produced by researchers available requires collecting and organising the data, assigning meaningful metadata, and presenting the data in a meaningful and homogeneous way. The BASECOL database, which collects inelastic rate coefficients for application to the interstellar medium and to circumstellar and cometary atmospheres, meets those requirements. Aims. We aim to present the...
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<i>N,N</i>'-diphenylthiourea acetone monosolvate
PublicationIn the title compound, C13H12N2S·C3H6O, the phenyl rings of the thiourea molecule are in syn and anti positions in relation to the C=S bond. Two molecules are connected by N-HS=C hydrogen bonds into a centrosymmetric dimer. An additional N-HO=C hydrogen bond to the acetone solvent molecule and some weak C-H interactions reinforce the crystal structure.
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Solvation of ionic liquids based on N-alkyl-N-methylmorpholinium cations in N,N-dimethylformamide and dimethyl sulfoxide – A volumetric and acoustic study
PublicationApparent molar volumes and molar isentropic compressibilities for N-ethyl-N-methylmorpholinium and N-decyl-N-methylmorpholinium tetrafluoroborates in N,N-dimethylformamide (DMF) and dimethyl sulfoxide (DMSO) have been determined from density and speed of sound measurements over the temperature range T = (298.15, 303.15, 308.15, 313.15, 318.15 and 328.15) K at experimental pressure p = 0.1 MPa. This data has been used to calculate...
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A review on homogeneous and heterogeneous catalytic microalgal lipid extraction and transesterification for biofuel production
PublicationExtracting lipids from microalgal biomass presents significant potential as a cost-effective approach for clean energy generation. This can be achieved through the chemical conversion of lipids to produce fatty acid methyl esters via transesterification. The extraction mainly involves free fatty acids, phospholipids, and triglycerides, and requires less energy, making it an attractive option for satisfying the growing demand for...
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublicationDensity functional theory molecular dynamics (DFT-MD) provides an efficient framework for accurately computing several types of spectra. The major benefit of DFTMD approaches lies in the ability to naturally take into account the effects of temperature and anharmonicity, without having to introduce any ad hoc or a posteriori corrections. Consequently, computational spectroscopy based on DFT-MD approaches plays a pivotal role in...
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Experimental and Theoretical Screening for Green Solvents Improving Sulfamethizole Solubility
PublicationSolubility enhancement of poorly soluble active pharmaceutical ingredients is of crucial importance for drug development and processing. Extensive experimental screening is limited due to the vast number of potential solvent combinations. Hence, theoretical models can offer valuable hints for guiding experiments aimed at providing solubility data. In this paper, we explore the possibility of applying quantum-chemistry-derived...
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Analysis of the Factors Affecting Static In Vitro Pepsinolysis of Food Proteins
PublicationIn this meta-analysis, we collected 58 publications spanning the last seven decades that reported static in vitro protein gastric digestion results. A number of descriptors of the pepsinolysis process were extracted, including protein type; pepsin activity and concentration; protein concentration; pH; additives; protein form (e.g., ‘native’, ‘emulsion’, ‘gel’, etc.); molecular weight of the protein; treatment; temperature; and...
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Zero-Pole Space Mapping for CAD of Filters
PublicationIn this paper, we propose a new space-mapping technique tailored to the CAD of microwave filters. The goal of space mapping is to achieve a satisfactory design with the minimal number of fine model evaluations. In our approach, the filter is represented by a rational function. To quickly align the coarse and fine models, and to speed up the direct optimization of the coarse model, we propose matching the zeros and poles of a rational...
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Detection of impulsive disturbances in archive audio signals
PublicationIn this paper the problem of detection of impulsive disturbances in archive audio signals is considered. It is shown that semi-causal/noncausal solutions based on joint evaluation of signal prediction errors and leave-one-out signal interpolation errors, allow one to noticeably improve detection results compared to the prediction-only based solutions. The proposed approaches are evaluated on a set of clean audio signals contaminated...
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Fast Antenna Optimization Using Gradient Monitoring and Variable-Fidelity EM Models
PublicationAccelerated simulation-driven design optimization of antenna structures is proposed. Variable-fidelity electromagnetic (EM) analysis is used as well as the trust-region framework with limited sensitivity updates. The latter are controlled by monitoring the changes of the antenna response gradients. Our methodology is verified using three compact wideband antennas. Comprehensive benchmarking demonstrates its superiority over both...
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WYKORZYSTANIE SIECI NEURONOWYCH DO SYNTEZY MOWY WYRAŻAJĄCEJ EMOCJE
PublicationW niniejszym artykule przedstawiono analizę rozwiązań do rozpoznawania emocji opartych na mowie i możliwości ich wykorzystania w syntezie mowy z emocjami, wykorzystując do tego celu sieci neuronowe. Przedstawiono aktualne rozwiązania dotyczące rozpoznawania emocji w mowie i metod syntezy mowy za pomocą sieci neuronowych. Obecnie obserwuje się znaczny wzrost zainteresowania i wykorzystania uczenia głębokiego w aplikacjach związanych...
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Green Analytical Chemistry Approaches in Sample Preparation
PublicationThis chapter presents environmentally friendly solutions for sample preparation. Attention is focused on extraction techniques and the minimization of organic solvent consumption, as the large quantitiesused in analytical laboratories are a pressing environmental problem. Solventless sample preparation techniques, alternative solvents, mediated extractions are discussed. The principle of each technique isbriefly described, together...
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The influence of intermolecular correlations on the infrared spectrum of liquid dimethyl sulfoxide
PublicationDimethyl sulfoxide (DMSO) is routinely applied as an excellent, water-miscible solvent and chemical reagent. Some of the most important data concerning its liquid structure were obtained using infrared (IR) spectroscopy. However, the actual extent of intermolecular correlations that connect the isolated monomer spectrum to the IR response of the bulk liquid is poorly studied thus far. Using ab initio molecular dynamics (AIMD) simulations,...
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Levels of 13 multi-class pesticide residues in Polish honeys determined by LC-ESI-MS/MS
PublicationLevels of 13 pesticides in 40 honey samples form Poland are reported. A rapid and sensitive method was developed for the LC-ESI-MS/MS determination of multi-class pesticide residues in honey samples. Liquid-liquid extraction (LLE) on a diatomaceous earth support (requiring the use of small amounts of organic solvent), followed by chromatographic separation on a C18 column and gradient elution were employed. The method quantifies...
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Bioactivities of Phenolic Compounds from Kiwifruit and Persimmon
PublicationFruit used in the common human diet in general, and kiwifruit and persimmon particularly, displays health properties in the prevention of heart disease. This study describes a combination of bioactivity, multivariate data analyses and fluorescence measurements for the differentiating of kiwifruit and persimmon, their quenching and antioxidant properties. The metabolic differences are shown, as well in the results of bioactivities...
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Satellite Image Classification Using a Hierarchical Ensemble Learning and Correlation Coefficient-Based Gravitational Search Algorithm
PublicationSatellite image classification is widely used in various real-time applications, such as the military, geospatial surveys, surveillance and environmental monitoring. Therefore, the effective classification of satellite images is required to improve classification accuracy. In this paper, the combination of Hierarchical Framework and Ensemble Learning (HFEL) and optimal feature selection is proposed for the precise identification...
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Multi-fidelity EM simulations and constrained surrogate modelling for low-cost multi-objective design optimisation of antennas
PublicationIn this study, a technique for low-cost multi-objective design optimisation of antenna structures has been proposed. The proposed approach is an enhancement of a recently reported surrogate-assisted technique exploiting variable-fidelity electromagnetic (EM) simulations and auxiliary kriging interpolation surrogate, the latter utilised to produce the initial approximation of the Pareto set. A bottleneck of the procedure for higher-dimensional...
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Improved finite element method for flow, heat and solute transport of Prandtl liquid via heated plate
PublicationIn the current study, a vertical, 3D-heated plate is used to replicate the generation of heat energy and concentration into Prandtl liquid. We discuss how Dufour and Soret theories relate to the equations for concentration and energy. In order to see how efectively particles, interact with heat and a solvent, hybrid nanoparticles are used. It does away with the phenomena of viscous dissipation and changing magnetic felds. The motivation...
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Report of the ISMIS 2011 Contest : Music Information Retrieval
PublicationThis report presents an overview of the data mining contestorganized in conjunction with the 19th International Symposiumon Methodologies for Intelligent Systems (ISMIS 2011), in days betweenJan 10 and Mar 21, 2011, on TunedIT competition platform. The contestconsisted of two independent tasks, both related to music information retrieval:recognition of music genres and recognition of instruments, for agiven music sample represented...
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Seabed classification using multibeam echosounder
PublicationThe method of seabed identification and classification from multibeam sonar echoes is presented. The proposed approach is based on calculation of a set of parameters of an echo envelope, similarly as in seafloor classification using single beam echosounder. These parameters are extracted for each consecutive beam allowing the estimation of their dependence on the seafloor incident angle. The relation between seabed type and calculated...
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Thresholding Strategies for Large Scale Multi-Label Text Classifier
PublicationThis article presents an overview of thresholding methods for labeling objects given a list of candidate classes’ scores. These methods are essential to multi-label classification tasks, especially when there are a lot of classes which are organized in a hierarchy. Presented techniques are evaluated using the state-of-the-art dedicated classifier on medium scale text corpora extracted from Wikipedia. Obtained results show that the...
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Emotion Recognition Based on Facial Expressions of Gamers
PublicationThis article presents an approach to emotion recognition based on facial expressions of gamers. With application of certain methods crucial features of an analysed face like eyebrows' shape, eyes and mouth width, height were extracted. Afterwards a group of artificial intelligence methods was applied to classify a given feature set as one of the following emotions: happiness, sadness, anger and fear.The approach presented in this...
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The possibility of use keratin products in various branches of industry
PublicationBird's feather, the main by-product of the poultry industry, are not enough utilized and negatively influencing the environment. They contain large amount of keratin, the protein with high cystine content. The aim of our work was to obtain hydrolysates and isolates of keratin, which can be used in various areas of food, cosmetics, pharmaceutical industry and as animal feed. Keratin can be hydrolyzed and extracted from feather after...
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Emotion Recognition Based on Facial Expressions of Gamers
PublicationThis article presents an approach to emotion recognition based on facial expressions of gamers. With application of certain methods crucial features of an analyzed face like eyebrows' shape, eyes and mouth width, height were extracted. Afterwards a group of artificial intelligence methods was applied to classify a given feature set as one of the following emotions: happiness, sadness, anger and fear. The approach presented in this...