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Wyniki wyszukiwania dla: FIRST-PRINCIPLES CALCULATIONS
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First report on echinocandin resistant Polish Candida isolates
PublikacjaPurpose: Candida spp. are ranked as one of the four major causative agents of fungal infections. The number of infections caused by Candida species resistant to fluconazole, which is applied as the first line drug in candidiasis treatment, increases every year. In such cases the application of echinocandin is necessary. Echinocandin susceptibility testing has become a routine laboratory practice in many countries due to the increasing...
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Computer-Aided Calculations of Earth Potential Rise in High Voltage Overhead Lines
PublikacjaHigh voltage overhead power lines with earth wires comprise towers made of conductive material. Some towers are in locations where people can be expected to be either for a long time or for a short time but very frequently. Evaluation of shock hazard near such towers requires calculation of line-to-earth short-circuit current, earth current and especially earth potential rise. Number of towers in high voltage power lines can exceed...
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On the dervative of the Legendre function of the first kind with respect to its degree [Corrigendum]
PublikacjaSkorygowano błąd matematyczny w pracy: R. Szmytkowski, On the derivative of the Legendre function of the first kind with respect to its degree, J. Phys. A: Math. Gen. Vol. 39(2006) s. 15147-15172 [744014]
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JMATRIX - a package for relativistic J-matrix calculations in elastic scattering of electrons from model potentials
PublikacjaWe present a software package JMATRIX, consisting of two computer codes written in FORTRAN 95 and parallelized with OpenMP, implementing the so-called J-matrix method, applied to elastic scattering of electrons on the radial potential, vanishing faster than Coulomb one. In the J-matrix method, physical scattering problem is replaced by using well-defined model, which is solved analytically. Presented software implements both non-relativistic...
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Co-Living or a “Sandpit” for Future Entrepreneurs. First Experience from Poland.
PublikacjaNowadays, the Western world seems saturated with the myriad of enhancements for entrepreneurship development. Also, in Eastern European countries we observe a growing number of initiatives at different organizational levels, aiming at accompanying potential future entrepreneurs in their efforts. Meanwhile, there is one novelty, never before offered on the Polish market – the first co- -living space, launched in Gdañsk. Therefore,...
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Quantum-classical calculations of the nanomechanical properties of metals
PublikacjaTradycyjnie symulacje komputerowe układów w skali atomowej prowadzone są przy użyciu klasycznej metody dynamiki molekularnej (MD) bądź kwantowych metod ab initio. Główną wadą ujęcia klasycznego jest jego empiryczna natura, a co za tym idzie - niewielka przenośność, jego prostota natomiast pozwala na przeprowadzanie symulacji układów zawierających miliony atomów. W wyniku zastosowania metod kwantowych otrzymuje się bardziej wiarygodne...
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Displacements of chimney in the light of computer calculations and surveying
PublikacjaThe article presents the numerical analysis of reinforced concrete chimney displacements, which was carried out geodetic measurements.
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First Outcomes of an Investigation about Daylighting Knowledge and Education in Europe
PublikacjaDAYKE (Daylighting Knowledge in Europe) is a project to investigate the daylighting knowledge and skills of Architecture students and practitioners from different countries within the European Union. This paper introduces the first stage of the research and provides results from a direct survey taken by 161 students from seven schools of Architecture: two in Italy, one in The Netherlands, two in Poland and two in Spain. The results...
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Medially positioned plate in first metatarsophalangeal joint arthrodesis
PublikacjaObjective The purpose of this study was to biomechanically compare the stability of first metatarsophalangeal (MTP1) joint arthrodesis with dorsally and medially positioned plates. Methods A physical model of the MTP1 joint consists of printed synthetic bones, a titanium locking plate and screws. In the experiments, samples with dorsally and medially positioned plates were subjected to loading of ground load character in a universal...
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Assessment of the Influence of Road Infrastructure Parameters on the Behaviour of Drivers and Pedestrians in Pedestrian Crossing Areas
PublikacjaPedestrians are participants and, most likely, fatalities in every third road traffic accident in Poland. Over 30% of all fatalities on Polish roads are pedestrians. Accidents with pedestrians are very often the result of various factors related to the infrastructure and behaviour of pedestrians and drivers. The objective of the work was to assess driver and pedestrian behaviour in pedestrian crossing areas. The research also served...
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Installation of GNSS receivers on a mobile railway platform – methodology and measurement aspects
PublikacjaDetermining the course of a railway track axis using satellite methods relies on ensuring the precise assembly of GNSS receivers in dedicated measuring devices. Depending on the number of receivers, solutions that are based on placing the apparatus directly above the railway track axis (as well as in eccentric positions) are used to indirectly obtain data to form the basis of the desired results. This publication describes the...
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Low-Power WSN System for Honey Bee Monitoring
PublikacjaThe paper presents a universal low-power system for biosensory data acquisition in scope of bees monitoring. We describe the architecture of the system, energy-saving components as well as we discuss the selection of used sensors. The work focuses on energy optimization in a scope of wireless communication. A custom protocol was implemented, which is the basis for presented energy-efficient devices. Data exchange process during...
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Carsharing - Opportunities and Threats for Cities: Proposals of Solutions for Urban Policy
PublikacjaThe carsharing of a current generation is a short-term car renting service with a capability to find in the nearest surrounding a fleet car parked anywhere in the public space where the previous user left it, as well as to book, open, rent and pay of, with the use of a dedicated mobile application. Nowadays, only a minority of municipalities is considering implementing the carsharing in their policies. The lack of awareness of...
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Analytical methodologies for determination of artificial sweeteners in foodstuffs- a review
PublikacjaArtificial high-intensity sweeteners are more and more frequently used for food production. Food industry tends to highlight beneficial aspects of their use, such as tooth-friendliness, rising-up quality of life of those suffering from different forms of diabetes and possibility of weight control without sacrificing favorite unhealthy drinks or snacks. On the other hand some of the consumers are deeply concerned about safety of...
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Innovative Bidirectional Isolated High-Power Density On-Board Charge for Vehicle-to-Grid
PublikacjaThis paper deals with developing and implementing a bidirectional galvanically isolated on-board charger of a high-power density. The power density of the new charger was 4 kW/kg and 2.46 kW/dm3, and the maximum efficiency was 96.4% at 3.4 kW. Due to the requirement to achieve a high-power density, a single-stage inverter topology was used. Regarding switching losses, due to the topology of the circuit with so-called hard switching,...
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The effect of external load on ultrasonic wave attenuation in steel bars under bending stresses
PublikacjaThe stress state in deformed solids has a significant impact on the attenuation of an ultrasonic wave propagating through the medium. Measuring a signal with certain attenuation characteristics can therefore provide useful diagnostic information about the stress state in the structure. In this work, basic principles behind a novel attenuation-based diagnostic framework are introduced. An experimental study on steel bars under three-point...
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Buck-Boost Inverters with Symmetrical Passive Four-terminal Networks
PublikacjaAlternating Voltage Inverters (Converters) supplied by low-voltage sources DC (ex. fuel cell, photovoltaic cell) are most frequently realized on the basis of the three fundamental topologies: a) PWM voltage inverter with boost-converter" system, b) PWM voltage inverter with transformed converter DC/DC in the ,,boost-converter" system, c) PWM current converter. However none of these solutions is claimed to be the best and dominant...
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EXPERIENCE-ORIENTED SMART EMBEDDED SYSTEM
PublikacjaThe Experience-Oriented Smart Embedded System (EOSES) is proposed as a new technological platform providing a common knowledge management approach that allows mass embedded systems for experiential knowledge capturing, storage, involving, and sharing. Knowledge in the EOSES is represented as SOEKS, and organized as Decisional DNA. The platform is mainly based on conceptual principles from Embedded Systems and Knowledge Management....
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Potentiometric Oxygen Sensor with Solid State Reference Electrode
PublikacjaThe concentration or the partial pressure of oxygen in an environment can be determined using different measuring principles. For high temperature measurements of oxygen, ceramic-based sensors are the most practical. They are simple in construction, exploration and maintenance. A typical oxygen potentiometric sensor consists of an oxygen ion conducting solid electrolyte and two electrodes deposited...
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Gender approaches to evolutionary multi-objective optimization using pre-selection of criteria
PublikacjaA novel idea to perform evolutionary computations (ECs) for solving highly dimensional multi-objective optimization (MOO) problems is proposed. Following the general idea of evolution, it is proposed that information about gender is used to distinguish between various groups of objectives and identify the (aggregate) nature of optimality of individuals (solutions). This identification is drawn out of the fitness of individuals...
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Validating data acquired with experimental multimodal biometric system installed in bank branches
PublikacjaAn experimental system was engineered and implemented in 100 copies inside a real banking environment comprising: dynamic handwritten signature verification, face recognition, bank client voice recognition and hand vein distribution verification. The main purpose of the presented research was to analyze questionnaire responses reflecting user opinions on: comfort, ergonomics, intuitiveness and other aspects of the biometric enrollment...
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Reprezentation of mechanic hysteresis in a railway track using the Preisach model
PublikacjaThis paper presents an implementation of the classic scalar Preisach model to describe the hysteresis phenomenon created in a railway track subjected to lateral (in the horizontal plane) displacements. The principles of the Preisach theory and the scalar mathematical model of the mechanical hysteresis that is based on statistically distributed modified hysteresis operators are briefly presented. This article presents the characteristic...
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Development and validation of an eco-compatible UV–Vis spectrophotometric method for the determination of Cu2+ in aqueous matrices
PublikacjaCu 2+ are ubiquitous ions in the ecosystem and are responsible of serious environmental pollution. Indeed, the development of sensitive methods for Cu 2+ detection is an urgent demand. In this work, we proposed a new spectrophotometric method for Cu 2+ determination in different water matrices (distilled water, drinking water, wastewater, and river water). The method employs a bio-based organic ligand namely tetrasodium iminodisuccinate...
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublikacjaThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Weak hydrogen bonding interaction S-H···O=C studied by FT-IR spectroscopy and DFT calculations
PublikacjaInteractions between the thiolate group of tri-tert-butoxysilanethiol (TBST) and carbonyl group of acetone are studied with the use of FT-IR spectroscopy and DFT calculations.
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Density functional theory calculations on entire proteins for free energies of binding: Application to a model polar binding site
PublikacjaIn 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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Tire/road noise measuring principles according to the Close Proximity Method
PublikacjaW pracy podano metody badania hałasu opon samochodowych. Omówiono przyczepy pomiarowe zbudowane w Politechnice Gdańskiej oraz systemy pomiarowe stosowane do pomiaru hałasu opon zgodnie z metodą CPX.
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Principles of target DNA cleavage and the role of Mg2+ in the catalysis of CRISPR–Cas9
PublikacjaAt the core of the CRISPR–Cas9 genome-editing technology, the endonuclease Cas9 introduces site-specific breaks in DNA. However, precise mechanistic information to ameliorate Cas9 function is still missing. Here, multimicrosecond molecular dynamics, free energy and multiscale simulations are combined with solution NMR and DNA cleavage experiments to resolve the catalytic mechanism of target DNA cleavage. We show that the conformation...
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Design and implementation principles of FIReWORK ONLINE - the VHDL autogenerator for hardware structures
PublikacjaThe paper presents an aspects of remote autogeneration of hardware structures. The solution is an online application, that is running on the server side and allows to design a particular filters and other selected hardware and generate its structure in the form of VHDL, dedicated to FPGA design environments. The paper also addresses the problem of parameterization of algorithms used to generate the hardware structures and current...
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Hardware-Software Implementation of Basic Principles Simulator of Nuclear Reactor Processes
PublikacjaThe paper presents implementation process of basic principle simulators of a nuclear reactor processes. Simulators are based on point-models of processes: kinetics of neutrons, heat generation and exchange, poisoning and burning-up nuclear fuel. Reference simulator was developed in MATLAB/Simulink without taking into account real-time operation. Second simulator was built using the toolbox xPC with hard real-time requirements....
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Tinnitus Therapy Based on High-Frequency Linearization Principles - Preliminary Results
PublikacjaThe aim of this work is to present problems related to tinnitus symptoms, its pathogenesis, hypotheses on tinnitus causes, and therapy treatment to reduce or mask the phantom noise. In addition, the hypothesis on the existence of parasitic quantization that accompanies hearing loss has been recalled. Moreover, the paper describes a study carried out by the Authors with the application of high-frequency dither having specially formed...
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Abandoned heritage – the first European airports
PublikacjaDue to the development of air transport and urban expansion, the locations of pre-war airports were often changed. The question of the fate of the abandoned airports and their entire infrastructure arose. This article looks at the issue of derelict, pre-war airfields. Examples of airports which were successfully adapted as well as the ones which were abandoned and closed yet but equally important in historical context are shown....
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The first bite syndrome after parotidectomy
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First example of a diazepinoporphyrazine with dendrimeric substituents
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First-order advanced difference equations
PublikacjaBadano istnienie rozwiązań równań różnicowych rzędu pierwszego z wyprzedzonymi argumentami. Podano warunki na istnienie jedynego rozwiązania. Przedmiotem badań były też nierówności różnicowe związane z w/w równaniami różnicowymi. Otrzymane wyniki zilustrowano na przykładzie.
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Multi-state multi-reference Møller-Plesset second-order perturbation theory for molecular calculations
PublikacjaThis work presents multi‐state multi‐reference Møller–Plesset second‐order perturbation theory as a variant of multi‐reference perturbation theory to treat electron correlation in molecules. An effective Hamiltonian is constructed from the first‐order wave operator to treat several strongly interacting electronic states simultaneously. The wave operator is obtained by solving the generalized Bloch equation within the first‐order...
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Properties of Oxygen Vacancy and Hydrogen Interstitial Defects in Strontium Titanate: DFT + Ud,p Calculations
PublikacjaThis work presents extensive theoretical studies focused on the mixed ion-electron transport in cubic strontium titanate (STO). A new approach to the description of this difficult system was developed within the framework of linear-scaling Kohn–Sham density functional theory, as realized in the ONETEP program. The description we present is free of any empirical parameters and relies on the Hubbard U and Hund’s J corrections applied...
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Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces
PublikacjaDensity functional theory (DFT) is often used for simulating extended materials such as infinite crystals or surfaces, under periodic boundary conditions (PBCs). In such calculations, when the simulation cell has non-zero charge, electrical neutrality has to be imposed, and this is often done via a uniform background charge of opposite sign (“jellium”). This artificial neutralization does not occur in reality, where a different...
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Real-Time Basic Principles Nuclear Reactor Simulator Based on Client-Server Network Architecture with WebBrowser as User Interface
PublikacjaThe real-time simulator of nuclear reactor basic processes (neutron kinetics, heat generation and its exchange, poisoning and burn- ing up fuel) build in a network environment is presented in this paper. The client-server architecture was introduced, where the server is a pow- erful computing unit and the web browser application is a client for user interface purposes. The challenge was to develop an application running under the...
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On Guard for Lighting Quality. The establishment of the first association of professional lighting designers
PublikacjaNot many people in the lighting community are aware of the fact, that after electricity was invented and in general use in the United States from the late nineteenth century, only electrical engineers were responsible for the illumination of architecture. After 1906, when the Illuminating Engineering Society of North America (IESNA) was established in the USA, companies and individuals professionally involved in the field of gas...
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Local material symmetry group for first- and second-order strain gradient fluids
PublikacjaUsing an unified approach based on the local material symmetry group introduced for general first- and second-order strain gradient elastic media, we analyze the constitutive equations of strain gradient fluids. For the strain gradient medium there exists a strain energy density dependent on first- and higher-order gradients of placement vector, whereas for fluids a strain energy depends on a current mass density and its gradients....
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Strong ellipticity within the Toupin–Mindlin first strain gradient elasticity theory
PublikacjaWe discuss the strong ellipticity (SE) condition within the Toupin–Mindlin first strain gradient elasticity theory. SE condition is closely related to certain material instabilities and describes mathematical properties of corresponding boundary-value problems. For isotropic solids, SE condition transforms into two inequalities in terms of five gradient-elastic moduli.
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Bioelectronic tongue: Current status and perspectives
PublikacjaIn the course of evolution, nature has endowed humans with systems for the recognition of a wide range of tastes with a sensitivity and selectivity which are indispensable for the evaluation of edibility and flavour attributes. Inspiration by a biological sense of taste has become a basis for the design of instruments, operation principles and parameters enabling to mimic the unique properties of their biological precursors. In...
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Data governance: Organizing data for trustworthy Artificial Intelligence
PublikacjaThe rise of Big, Open and Linked Data (BOLD) enables Big Data Algorithmic Systems (BDAS) which are often based on machine learning, neural networks and other forms of Artificial Intelligence (AI). As such systems are increasingly requested to make decisions that are consequential to individuals, communities and society at large, their failures cannot be tolerated, and they are subject to stringent regulatory and ethical requirements....
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Developing a Metropolitan Transport System—Exemplified by the Gdansk–Gdynia–Sopot Metropolitan Area
PublikacjaAs regional centres with metropolitan functions, metropolises grow and develop depending on how well they can meet the area’s transport needs internally and externally, a result of their socio-economic relations. The transport system of a metropolitan area must ensure that people and goods can move efficiently, effectively and environmentally friendly. Over the last ten years, the transport system of the Gdańsk–Gdynia–Sopot Metropolitan...
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Modeling an Industrial Revolution: How to Manage Large-Scale, Complex IoT Ecosystems?
PublikacjaAdvancements around the modern digital industry gave birth to a number of closely interrelated concepts: in the age of the Internet of Things (IoT), System of Systems (SoS), Cyber-Physical Systems (CPS), Digital Twins and the fourth industrial revolution, everything revolves around the issue of designing well-understood, sound and secure complex systems while providing maximum flexibility, autonomy and dynamics. The aim of the...
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Valorization of Bioplastic Waste: A Review on Effective Recycling Routes for the Most Widely Used Biopolymers
PublikacjaPlastics-based materials have a high carbon footprint, and their disposal is a considerable problem for the environment. Biodegradable bioplastics represent an alternative on which most countries have focused their attention to replace of conventional plastics in various sectors, among which food packaging is the most significant one. The evaluation of the optimal end-of-life process for bioplastic waste is of great importance...
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Car-sharing: The Impact on Metropolitan Spatial Structures
PublikacjaMany examples from the past show that new technologies designed to solve particular problems can also create side effects generating new problems. Some unforeseen or unwanted results may influence space use and spatial structures. Car-sharing is an invention to compete with car ownership. It drastically rise efficiency of car use, reducing the number of vehicles per users. Diffusion of car-sharing is going to accelerate in the...
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Experimental observations on the creep behaviour of frozen soil
PublikacjaConstitutive models in the literature for creep of frozen soil are based on the direct use of time counted from the onset of creep. An explicit time dependence in a constitutive equation violates the principles of rational mechanics. No change in stress or temperature is allowed for during creep, using the time-based formulations. Moreover, the existing descriptions need much verification and improvement on the experimental side...
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Machine learning applied to acoustic-based road traffic monitoring
PublikacjaThe motivation behind this study lies in adapting acoustic noise monitoring systems for road traffic monitoring for driver’s safety. Such a system should recognize a vehicle type and weather-related pavement conditions based on the audio level measurement. The study presents the effectiveness of the selected machine learning algorithms in acoustic-based road traffic monitoring. Bases of the operation of the acoustic road traffic...