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A research on the optimal conditions for separation and identyfication of the components from the Droseraceae extracts by column liquid chromatography
PublikacjaThe isolation of the components with anticipated biological properties i.e. antimicrobial, fungicidal, antioxidant and perhaps anticancer activity is for many years a one of the biggest issues of modern separation science. Their obtaining based on the isolation of the components with the biological activity from in vitro cultured plants by extraction techniques is often more difficult than their production by the chemical synthesis.The...
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Evaluation of electrosynthesized reduced graphene oxide–Ni/Fe/Co-based (oxy)hydroxide catalysts towards the oxygen evolution reaction
PublikacjaIn this work, the specific role of the addition of graphene oxide (GO) to state-of-the-art nickel–iron (NiFe) and cobalt–nickel–iron (CoNiFe) mixed oxides/hydroxides towards the oxygen evolution reaction (OER) is investigated. Morphology, structure, and OER catalytic activity of the catalysts with and without GO were studied. The catalysts were fabricated via a two-step electrodeposition. The first step included the deposition...
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Buzz-based honeybee colony fingerprint
PublikacjaNon-intrusive remote monitoring has its applications in a variety of areas. For industrial surveillance case, devices are capable of detecting anomalies that may threaten machine operation. Similarly, agricultural monitoring devices are used to supervise livestock or provide higher yields. Modern IoT devices are often coupled with Machine Learning models, which provide valuable insights into device operation. However, the data...
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Diagnostyka i identyfikacja procesu przy użyciu AdMS-PCA
PublikacjaArtykuł dotyczy diagnostyki i identyfikacji procesu przy użyciu adaptacyjnego, wieloskalowego rozszerzenia PCA - Adaptive Multiscale Principal Component Analysis (AdMS-PCA). Przeprowadzona została analiza własności AdMS-PCA istotnych dla diagnostyki i identyfikacji. Zauważono wadę części adaptacyjnej metody, która ogranicza jej praktyczne zastosowanie. Zaproponowano modyfikację poprzez wprowadzenie algorytmu nadzorującego adaptację....
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Automotive Validation Functions for On-line Test Evaluation of Hybrid Real-time Systems
PublikacjaThe aim of this paper is to present the means of black-box on-line test evaluation for hybrid real-time systems. The described procedures can be used for the model-based testing process so as to improve its effectiveness. In particular, intelligent automotive validation functions are considered, which are divided into different types depending on the nature of the evaluated issue. All provided definitions are specified on the meta-model...
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Elimination of Impulsive Disturbances From Stereo Audio Recordings Using Vector Autoregressive Modeling and Variable-order Kalman Filtering
PublikacjaThis paper presents a new approach to elimination of impulsive disturbances from stereo audio recordings. The proposed solution is based on vector autoregressive modeling of audio signals. Online tracking of signal model parameters is performed using the exponential ly weighted least squares algo- rithm. Detection of noise pulses an d model-based interpolation of the irrevocably distorted sampl es is realized using an adaptive, variable-order...
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Elimination of impulsive disturbances from stereo audio recordings
PublikacjaThis paper presents a new approach to elimination of impulsive disturbances from stereo audio recordings. The proposed solution is based on vector autoregressive modeling of audio signals. On-line tracking of signal model parameters is performed using the stability-preserving Whittle-Wiggins-Robinson algorithm with exponential data weighting. Detection of noise pulses and model-based interpolation of the irrevocably distorted samples...
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Sonar Pulse Detection Using Chirp Rate Estimation and CFAR Algorithms
PublikacjaThis paper presents a new approach to sonar pulse detection. The method uses chirp rate estimators and algorithms for the adaptive threshold, commonly used in radiolocation. The proposed approach allows detection of pulses of unknown parameters, which may be used in passive hydrolocation or jamming detection in underwater communication. Such an analysis is possible thanks to a new kind of imaging, which presents signal energy in...
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Heteroleptic tri-tert-butoxysilanethiolate complexes of manganese(II) - thermal studies
PublikacjaThe thermal behavior of Mn(II) silanethiolate series [Mn(SR)2L(MeOH)n], where R=SSi(OBut)3, L=heterocyclic nitrogen base and n=0, 1 or 2 has been comparatively investigated using differential scanning calorimetry (DSC), thermogravimetry (TG) and TG-infrared spectoscopy (IR) techniques. The TG curves indicate the differences in the thermal decomposition due to presence of distinct N-donor ligands and labile MeOH molecules coordinated...
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APPLICATION OF INFRARED THERMOGRAPHY TO NON-CONTACT TESTING OF AD/DC POWER SUPPLY
PublikacjaTesting of AC/DC power supplies using the thermography was carried out in order to assess their assembly and operation correctness before launching them on the market. The investigation was carried out for 17 AC/DC power supplies which passed the standard tests (measurements of their basic parameters and characteristics). The investigation consisted of two steps. In the first step the dispersion of temperature on power supply boards...
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Methodology of Affective Intervention Design for Intelligent Systems
PublikacjaThis paper concerns how intelligent systems should be designed to make adequate, valuable and natural affective interventions. The article proposes a process for choosing an affective intervention model for an intelligent system. The process consists of 10 activities that allow for step-by-step design of an affective feedback loop and takes into account the following factors: expected and desired emotional states, characteristics...
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Fragmentation of Hydrographic Big Data Into Subsets During Reduction Process
PublikacjaThe article presented problems of fragmentation of hydrographic big data into smaller subsets during reduction process. Data reduction is a processing of reduce the value of the data set, in order to make them easier and more effective for the goals of the analysis. The main aim of authors is to create new reduction method. The article presented the first stage of this method – fragmentation of bathymetric data into subsets. It...
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Worm Gear Drives with Improved Kinematic Accuracy
PublikacjaThis paper presents the fundamentals of the design and applications of new worm gear drive solutions, which enable the minimisation of backlash and are characterised by higher kinematic accuracy. Different types of worm surfaces are briefly outlined. Technological problems concerning the principles of achieving a high degree of precision in machining are also described. Special attention is paid to the shaping of conical helical...
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Physics-Based Potentials for the Coupling between Backbone- and Side-Chain-Local Conformational States in the United Residue (UNRES) Force Field for Protein Simulations
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Dynamic Formation and Breaking of Disulfide Bonds in Molecular Dynamics Simulations with the UNRES Force Field
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Application of Multiplexed Replica Exchange Molecular Dynamics to the UNRES Force Field: Tests with α and α+β Proteins
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Implementation of a Serial Replica Exchange Method in a Physics-Based United-Residue (UNRES) Force Field
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Improvement of the Treatment of Loop Structures in the UNRES Force Field by Inclusion of Coupling between Backbone- and Side-Chain-Local Conformational States
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Implementation of Molecular Dynamics and Its Extensions with the Coarse-Grained UNRES Force Field on Massively Parallel Systems: Toward Millisecond-Scale Simulations of Protein Structure, Dynamics, and Thermodynamics
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Simulation of the Opening and Closing of Hsp70 Chaperones by Coarse-Grained Molecular Dynamics
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Replica Exchange and Multicanonical Algorithms with the Coarse-Grained United-Residue (UNRES) Force Field
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Workflow applications in GridLab and PROGRESS projects
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Flexibility and user‐friendliness of Grid portals: the PROGRESS approach
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Plugging grids into computing portals: the PROGRESS grid resource broker plug‐in mechanism
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A multithreaded CUDA and OpenMP based power‐aware programming framework for multi‐node GPU systems
PublikacjaIn the paper, we have proposed a framework that allows programming a parallel application for a multi-node system, with one or more GPUs per node, using an OpenMP+extended CUDA API. OpenMP is used for launching threads responsible for management of particular GPUs and extended CUDA calls allow to manage CUDA objects, data and launch kernels. The framework hides inter-node MPI communication from the programmer who can benefit from...
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Combining the MARTINI and Structure-Based Coarse-Grained Approaches for the Molecular Dynamics Studies of Conformational Transitions in Proteins
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Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP
PublikacjaDensity 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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High quality speech coding using combined parametric and perceptual modules. [Kodowanie sygnału mowy z zachowaniem wysokiej jakości przy wykorzystaniu modułu parametrycznego i perceptualnego]
PublikacjaW komunikacie zaprezentowano nową metodę hybrydowego kodowania sygnału mowy. Techniki kodowania parametrycznego oraz perceptualnego zostały wykorzystane w celu zapewnienia wysokiej jakości kodowania sygnału mowy. Przedstawiono wyniki badań dla dwóch architektur kodeka. Jedna z nich bazuje na algorytmie pozwalajacym wyodrębnić składowe dźwięczne, bezdźwięczne oraz transjenty. Składowe dźwięczne kodowane są metodą perceptualną, bezdźwięczne...
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Electronically Excited States in Solution via a Smooth Dielectric Model Combined with Equation-of-Motion Coupled Cluster Theory
PublikacjaWe present a method for computing excitation energies for molecules in solvent, based on the combination of a minimal parameter implicit solvent model and the equation-of-motion coupled-cluster singles and doubles method (EOM-CCSD). In this method, the solvent medium is represented by a smoothly varying dielectric function, constructed directly from the quantum mechanical electronic density using only two tunable parameters. The...
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Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
PublikacjaThe 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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Dominant Pathways of Adenosyl Radical-Induced DNA Damage Revealed by QM/MM Metadynamics
PublikacjaBrominated nucleobases sensitize double stranded DNA to hydrated electrons, one of the dominant genotoxic species produced in hypoxic cancer cells during radiotherapy. Such radiosensitizers can therefore be administered locally to enhance treatment efficiency within the solid tumor while protecting the neighboring tissue. When a solvated electron attaches to 8-bromoadenosine, a potential sensitizer, the dissociation of bromide...
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Theoretical Assessment of Excited State Gradients and Resonance Raman Intensities for the Azobenzene Molecule
PublikacjaThe ground state geometries and vibrational frequencies as well as the excitation energies and excited state gradients of the S 1(nπ*) and S 2(ππ * ) states of trans - and cis -azobenzene are investigated by several DFT methods, namely B3LYP, PBE, M06-2X, CAM-B3LYP, and ω B97X. Excited state properties and in particular gradients are also assessed using the wave function based methods EOM-CCSD and RASPT2/RASSCF. Comparison with...
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An Assessment of RASSCF and TDDFT Energies and Gradients on an Organic Donor−Acceptor Dye Assisted by Resonance Raman Spectroscopy
PublikacjaThe excitation energies and gradients in the ground and the first excited state of a novel donor−(π- bridge)−acceptor 4-methoxy-1,3-thiazole-based chromophore were investigated by means of MS-RASPT2/RASSCF and TDDFT in solution. Within both methods, the excitation energies strongly depend on the employed equilibrium structures, whose differences can be rationalized in terms of bond length alternation indexes. It is shown that functionals with...
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Keep It Flexible: Driving Macromolecular Rotary Motions in Atomistic Simulations with GROMACS
PublikacjaWe describe a versatile method to enforce the rotation of subsets of atoms, e.g., a protein subunit, in molecular dynamics (MD) simulations. In particular, we introduce a “flexible axis” technique that allows realistic flexible adaptions of both the rotary subunit as well as the local rotation axis during the simulation. A variety of useful rotation potentials were implemented for the GROMACS 4.5 MD package. Application to the...
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Multi-objective design optimization of antenna structures using sequential domain patching with automated patch size deter-mination
PublikacjaIn this paper, a simple yet efficient and reliable technique for fully automated multi-objective design optimization of antenna structures using sequential domain patching (SDP) is discussed. The optimization procedure according to SDP is a two-step process: (i) obtaining the initial set of Pareto-optimal designs representing the best possible trade-offs between considered conflicting objectives, and (ii) Pareto set refinement...
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Numerical and experimental investigation of guided ultrasonic wave propagation in non-uniform plates with structural phase variations
PublikacjaThe article presents the results of numerical and experimental investigations of guided wave propagation in aluminum plates with variable thickness. The shapes of plate surfaces have been specially designed and manufactured using a CNC milling machine. The shapes of the plates were defined by sinusoidal functions varying in phase shift, which forced the changes in thickness variability alongside the propagation path. The main aim...
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Expert systems in quality control of manufacturing processes
PublikacjaThe paper deals with quality control in conditions of computer integrated manufacturing (CIM). It shows that quality of material stream items have to be analyzed on every stage of manufacturing process. Collecting and analyzing quantity of data with usage of expert systems make it possible to create a system for coordination of cell's work. The system contains error recovery algorithm and adaptive control subsystem based on fuzzy...
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Complex Root Finding Algorithm Based on Delaunay Triangulation
PublikacjaA simple and flexible algorithm for finding zeros of a complex function is presented. An arbitrary-shaped search region can be considered and a very wide class of functions can be analyzed, including those containing singular points or even branch cuts. The proposed technique is based on sampling the function at nodes of a regular or a self-adaptive mesh and on the analysis of the function sign changes. As a result, a set of candidate points...
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Auto adaptation of mobile device characteristics to various acoustic conditions
PublikacjaThe proposed methodology of auto adaptation of the mobile device characteristics to various acoustic conditions is presented in the paper. The first goal of this study was to determine the parameters of the acoustic path of the mobile device, for both transmitting (speaker) and receiver (microphone). Results of the measurement of characteristics of mobile devices were presented. Information about characteristics of individual parts...
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Global Surrogate Modeling by Neural Network-Based Model Uncertainty
PublikacjaThis work proposes a novel adaptive global surrogate modeling algorithm which uses two neural networks, one for prediction and the other for the model uncertainty. Specifically, the algorithm proceeds in cycles and adaptively enhances the neural network-based surrogate model by selecting the next sampling points guided by an auxiliary neural network approximation of the spatial error. The proposed algorithm is tested numerically...
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MRAS-Based Switching Linear Feedback Strategy for Sensorless Speed Control of Induction Motor Drives
PublikacjaThis paper presents a newly designed switching linear feedback structure of sliding mode control (SLF-SMC) plugged with an model reference adaptive system (MRAS) based sensorless fieldoriented control (SFOC) for induction motor (IM). Indeed, the performance of the MRAS depends mainly on the operating point and the parametric variation of the IM. Hence, the sliding mode control (SMC) could be considered a good control alternative...
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A Convenient Synthesis of Monocationic 1-[(Cyclic amidino)methyl]thymines
Publikacja1-[(Cyclic amidino)methyl]thymines have been conveniently synthesized from thymine in a three-step procedure via 1-cyanomethyl- and 1-[(thiocarbamoyl) methyl]thymines. The above synthetic intermediates were obtained in good yields by improved methods.
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Parallelization of Selected Algorithms on Multi-core CPUs, a Cluster and in a Hybrid CPU+Xeon Phi Environment
PublikacjaIn the paper we present parallel implementations as well as execution times and speed-ups of three different algorithms run in various environments such as on a workstation with multi-core CPUs and a cluster. The parallel codes, implementing the master-slave model in C+MPI, differ in computation to communication ratios. The considered problems include: a genetic algorithm with various ratios of master processing time to communication...
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Ligand-Modified Boron-Doped Diamond Surface: DFT Insights into the Electronic Properties of Biofunctionalization
PublikacjaWith the increasing power of computation systems, theoretical calculations provide a means for quick determination of material properties, laying out a research plan, and lowering material development costs. One of the most common is Density Functional Theory (DFT), which allows us to simulate the structure of chemical molecules or crystals and their interaction. In developing a new generation of biosensors, understanding the nature...
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Construction of glucosamine-6-phosphate synthase with an internal hexahistydyl fragment
PublikacjaL-Glutamine: D-fructose-6-phosphate aminotransferase (EC 2.6.1.16), known also as glucosamine-6-phosphate (GlcN-6-P) syntase, catalyzes the first committed step in the amino sugar biosynthetic pathway in prokaryotic and eukaryotic organisms. The enzyme carries out a complex reaction involving ammonia transfer and sugar phosphate isomerization. GlcN-6-P syntase is an important point of metabolic control of amino sugar biosynthesis...
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A compact microstrip rat-race coupler constituted by nonuniform transmission lines
PublikacjaIn this work, a step-by-step development of a compact microstrip rat-race coupler (RRC) has been presented and discussed. A high degree of miniaturization has been obtained by substituting six quarter-wavelength uniform atomic building blocks of a RRC by their nonuniform counterparts. The miniaturization procedure has been realized in three progressive steps: (i) the first layout solution of a miniaturized RRC has been acquired...
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Thermal degradation kinetics of poly(propylene succinate) prepared with the use of natural origin monomers
PublikacjaLinear biobased polyester polyols were prepared with the use of succinic acid and 1,3-pro- panediol (both with natural origin). Tetraisopropyl orthotitanate (TPT) was used as a catalyst. In order to determine the effect of various synthesis temperature conditions on the thermal degradation kinet- ics, nine sequences of temperature conditions were used during two-step polycondensation reaction. Thermogravimetric analysis was conducted...
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Measurements and Visualization of Sound Intensity Around the Human Head in Free Field Using Acoustic Vector Sensor
PublikacjaThis paper presents measurements and visualization of sound intensity around the human head simulator in a free field. A Cartesian robot, applied for precise positioning of the acoustic vector sensor, was used to measure sound intensity. Measurements were performed in a free field using a head and torso simulator and the setup consisting of four different loudspeaker configurations. The acoustic vector sensor was positioned around...
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Footbridges. Dynamic Design – Selected Problems
PublikacjaModern footbridges create challenge in esthetic and structural design. Breaking the proven canons is a recipe for architectural success. However esthetic form has to be also a functional pedestrian bridge. Therefore a good FEM modeling is a key element in engineering part of design. The paper presents selected problems related to the modeling of the dynamic construction of footbridges. Several basic dynamic problems concerning...
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Images of the Seabed of the Gulf of Gdansk Obtained by Means of the Parametric Sonar
PublikacjaThe main goal of this paper is to present results of the experimental investigation of the seabed by means of parametric echosounder in the form of chosen images. The phenomena of nonlinear interaction between two parallel beams of high intensity gives as a results very narrow beam of low frequency wave, that enables to penetrate the sea bottom. The first step of our investigations was calibration of all the elements of the measuring...