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Search results for: Binary QSAR models
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Problems of modelling toxic compounds emitted by a marine internal combustion engine for the evaluation of its structure parameters
PublicationThe paper presents the possibility of using an analytical study of the engine exhaust ignition to evaluate the technical condition of the selected components. Software tools available for the analysis of experimental data commonly use multiple regression model that allows the study of the effects and iterations between model input quantities and one output variable. The use of multi-equation models gives a lot of freedom in the...
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Modelling of high frequency dynamic responses of engineering structures
PublicationModelling of high frequency dynamic responses of engineering structures, especially those related to wave propagation, is a real numerical challenge. Nowadays most of numerical models, used for that purpose, are based on the application of various finite element techniques. However, finite element discrete models may also be considered as possessing certain periodic structures, which may manifest themselves in particular scenarios....
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On Alternative Approaches to Design of Corporate Feeds for Low-Sidelobe Microstrip Linear Arrays
PublicationTwo design approaches, illustrated by simulations and measurements, aiming at a systematic computer-aided design of printed circuit feeds for low-sidelobe microstrip antenna arrays are described. The novelty of these approaches resides in identification of the optimal feed architectures with subsequent simulation-based optimization of the feed and array aperture dimensions. In this work, we consider microstrip corporate feeds realizing...
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Learning sperm cells part segmentation with class-specific data augmentation
PublicationInfertility affects around 15% of couples worldwide. Male fertility problems include poor sperm quality and low sperm count. The advanced fertility treatment methods like ICSI are nowadays supported by vision systems to assist embryologists in selecting good quality sperm. Computer-Assisted Semen Analysis (CASA) provides quantitative and qualitative sperm analysis concerning concentration, motility, morphology, vitality, and fragmentation....
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Modelling of network schedule including priority of selected technical resources
PublicationThe paper presents a method of network planning CPM – Critical Path Method. The author compares models of optimal solutions to design deadlines for individual works, taking various leading technical resources such as is labor and a tower crane into account.
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Selection of effective cocrystals former for dissolution rate improvement of active pharmaceutical ingredients based on lipoaffinity index
PublicationNew theoretical screening procedure was proposed for appropriate selection of potential cocrystal formers possessing the ability of enhancing dissolution rates of drugs. The procedure relies on the training set comprising 102 positive and 17 negative cases of cocrystals found in the literature. Despite the fact that the only available data were of qualitative character, performed statistical analysis using binary classification...
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Application of Multivariate Adaptive Regression Splines (MARSplines) Methodology for Screening of Dicarboxylic Acids Cocrystal Using 1D and 2D Molecular Descriptors
PublicationDicarboxylic acids (DiAs) are probably one of the most popular cocrystals formers. Due to the high hydrophilicity and non-toxicity, they are promising solubilizes of active pharmaceutical ingredients (APIs). Although DiAs appear to be highly capable of forming multicomponent crystals with various compounds, some systems reported in the literature are physical mixtures the solid state without forming stable intermolecular complex....
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Separation of C6 hydrocarbons on sodium dithionite reduced graphene oxide aerogels
PublicationThe ability of reduced graphene oxide aerogels (rGOAs) for challenging gas-phase separation was investigated with hexane isomers and benzene (C6 hydrocarbons) using inverse gas chromatography (IGC). For the first, rGOAs were synthesized with sodium dithionite (DTN) as a reductant. Experiments revealed that the most optimal DTN to graphene oxide mass ratio was 2:1, resulting in the highest specific surface area of 432.3 m2 g−1 and...
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How do sterols determine the antufungal activitiy of amphotericin B? Free energy of binding between the drug and its membrane targets.
PublicationAmphotericin B (AmB) is a well-known polyene antibiotic used to treat systemic fungal infections. It is commonly accepted that the presence of sterols in the membrane is essential for the AmB biological activity, that is, for the formation of transmembrane ion channels. The selective toxicity of AmB for fungal cells is attributed to the fact that it is more potent against fungal cell membranes containing ergosterol than against...
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Electron scattering cross sections for 1-pentene, H2C=CH-(CH2)2CH3, molecules
PublicationCross sections, both experimental and theoretical, are reported for electron scattering from 1-pentene (C5H10) molecules. Absolute grand-total cross sections (TCSs) were measured at electron impact energies ranging from 1 to 300 eV, using a linear electron-transmission technique. The dominant behaviour of the experimental TCS energy function is a distinct asymmetric enhancement with the maximum located around 6.5 eV. Discernible...
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UV-induced electron transfer between triethylamine and 5-bromo-2′-deoxyuridine. A puzzle concerning the photochemical debromination of labeled DNA
Publication5-Bromo-2'-deoxyuridine (BrdU) photosensitizes DNA to strand break formation. However, this type of photodamage is completely quenched by the presence of triethylamine (TEA) which originates from RP-HPLC purification commonly employed by oligonucleotide providers. While the presence of TEA in oligonucleotide samples does not interfere with PCR or other molecular biology applications, the mechanism of photochemical reaction proceeding...
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Estimation of Coherence Bandwidth for Underwater Acoustic Communication Channel
PublicationA shallow underwater acoustic communication channel is characterized by strong multipath propagation. The signal reaching the receiver consists of a direct waveform and a number of its delayed and suppressed replica. A significant time dispersion of the transmitted signal and selective fading of its spectrum are observed. Coherence bandwidth defines maximal bandwidth, wherein the channel amplitude characteristic remains constant...
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Viewpoint independent shape-based object classification for video surveillance
PublicationA method for shape based object classification is presented.Unlike object dimension based methods it does not require any system calibration techniques. A number of 3D object models are utilized as a source of training dataset for a specified camera orientation. Usage of the 3D models allows to perform the dataset creation process semiautomatically. The background subtraction method is used for the purpose of detecting moving objects...
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Solvent-Free Synthesis of Phosphonic Graphene Derivative and Its Application in Mercury Ions Adsorption
PublicationFunctionalized graphene was efficiently prepared through ball-milling of graphite in the presence of dry ice. In this way, oxygen functional groups were introduced into material. The material was further chemically functionalized to produce graphene derivative with phosphonic groups. The obtained materials were characterized by spectroscopic and microscopic methods, along with thermogravimetric analysis. The newly developed material...
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Fractional Calculus Evaluation of Hyaluronic Acid Crosslinking in a Nanoscopic Part of Articular Cartilage Model System
PublicationThis work presents a study of the mechanism of physical crosslinking of hyaluronic acid in the presence of common phospholipids in synovial joint organ systems. Molecular dynamic simulations have been executed to understand the formation of hyaluronan networks at various phospholipid concentrations. The results of the simulations suggest that the mechanisms exhibit subdiffusion characteristics. Transportation quantities derive...
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Designing Particle Kalman Filter for Dynamic Positioning
PublicationThe article presents a comparative analysis of two variants of the Particle Kalman Filter designed by using two different ship motion models. The first filter bases only on the kinematic model of the ship and can be used in many types of vehicles, regardless of the vehicle dynamics model. The input value to the filter is the noisy position of the ship. The second filter makes use of the kinematic and dynamic models of the moving...
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A concept of heterogeneous numerical model of concrete for GPR simulations
PublicationThe Ground Penetrating Radar (GPR) method, which is increasingly being used in the non-destructive diagnostics of reinforced concrete structures, often needs more accurate interpretation tools for analysis of experimental data. Recently, there has been growing interest in developing of various numerical models for exhaustive understanding of GPR data. This paper presents the concept of a heterogeneous numerical model of concrete,...
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Identifying the Effects of Selected Road and Roadside Parameters on Road Safety Using Geodetic Techniques
PublicationThe paper will present techniques that can be used to obtain data on road alignment and profile including the roadside. In-the-field and simulation studies have helped to develop mathematical models that integrate vehicle position data. The experiments were conducted in a virtual environment using the software ArcGIS that reflects the actual roadside conditions. The site tests were made using a purpose-built device which integrates...
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Ellipticity in couple-stress elasticity
PublicationWe discuss ellipticity property within the linear couple-stress elasticity. In this theory, there exists a deformation energy density introduced as a function of strains and gradient of macrorotations, where the latter are expressed through displacements. So the couple-stress theory could be treated as a particular class of strain gradient elasticity. Within the micropolar elasticity, the model is called Cosserat pseudocontinuum...
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Development of proximity in cluster organizations
PublicationSustainable development in cluster organizations (COs) is most fully manifested in the synergy effect. In turn, the synergy effect is achieved thanks to the development of proximity among cluster entities. The purpose of the paper is to test two conceptual models reflecting relations between selected dimensions of proximity in cluster organizations. The author reports the findings of a quantitative study conducted in four COs....
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Study of various machine learning approaches for Sentinel-2 derived bathymetry
PublicationIn recent years precise and up-to-date information regarding seabed depth has become more and more important for companies and institutions that operate on coastlines. While direct, in-situ measurements are performed regularly, they are expensive, time-consuming and impractical to be performed in short time intervals. At the same time, an ever-increasing amount of satellite imaging data becomes available. With these images, it...
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Some aspects of the constitutive modelling of natural fine grained soils
PublicationThe monograph deals with selected problems of the constitutive modelling of natural fine grained soils commonly known as clays. The main idea is not to propose a unified model which is capable of describing all known features of mechanical behaviour of fine grained soils. Instead, separate models are proposed describing the mechanical behaviour of heavily overconsolidated, lightly overconsolidated and normally consolidated clays....
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System of innovation: a sectoral approach
Publicationthe article presents a systems approach to innovation as an alternative method of assessing the sector innovativeness. in the article the building blocks of each sectoral system of innovations (ssi) such as a knowledge base, institutions and actors are discussed. moreover, the five models of ssi are presented.
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CNN-CLFFA: Support Mobile Edge Computing in Transportation Cyber Physical System
PublicationIn the present scenario, the transportation Cyber Physical System (CPS) improves the reliability and efficiency of the transportation systems by enhancing the interactions between the physical and cyber systems. With the provision of better storage ability and enhanced computing, cloud computing extends transportation CPS in Mobile Edge Computing (MEC). By inspecting the existing literatures, the cloud computing cannot fulfill...
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An improvement of body surface area formulas using the 3D scanning technique
PublicationObjectives: Body surface area (BSA) is one of the major parameters used in several medical fields. However, there are concerns raised about its usefulness, mostly due to the ambiguity of its estimation. Material and Methods: Authors have conducted a voluntary study to investigate BSA distribution and estimation in a group of 179 adult people of various sex, age, and physique. Here, there is provided an extended analysis of the...
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Quantifying inconsistencies in the Hamburg Sign Language Notation System
PublicationThe advent of machine learning (ML) has significantly advanced the recognition and translation of sign languages, bridging communication gaps for hearing-impaired communities. At the heart of these technologies is data labeling, crucial for training ML algorithms on a huge amount of consistently labeled data to achieve models that generalize well. The adoption of language-agnostic annotations is essential to connect different sign...
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Clinical anatomy of the spatial structure of the right ventricular outflow trac
PublicationBackground. The right ventricular outflow tract (RVOT) is located above the supraventricular crest and reaches the level of the pulmonary valve. Detailed knowledge of the RVOT spatial structure and its morphology is extremely important for cardiac invasive therapeutic procedures. Objectives. To examine the spatial structure of the RVOT using virtual models of the right ventricle (RV) interior obtained post mortem. Material and...
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Development of the System Assurance Reference Model for Generating Modular Assurance Cases
PublicationAssurance cases are structured arguments used to demonstrate specific system properties such as safety or security. They are used in many industrial sectors including automotive, aviation and medical devices. Larger assurance cases are usually divided into modules to manage the complexity and distribute the work. Each of the modules is developed to address specific goals allocated to the specific objects i.e. components of the...
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Polynomial Chaos Expansion in Bio- and Structural Mechanics
PublicationThis thesis presents a probabilistic approach to modelling the mechanics of materials and structures where the modelled performance is influenced by uncertainty in the input parameters. The work is interdisciplinary and the methods described are applied to medical and civil engineering problems. The motivation for this work was the necessity of mechanics-based approaches in the modelling and simulation of implants used in the repair...
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Mathematical modelling and computer simulation of activated sludge systems.Second edition
PublicationMathematical Modelling and Computer Simulation of Activated Sludge Systems – Second Edition, provides, from the process engineering perspective, a comprehensive and up-to-date overview regarding various aspects of the mechanistic (“white box”) modelling and simulation of advanced activated sludge systems performing biological nutrient removal. In the new edition of the book, a special focus is given to nitrogen removal and an overview...
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Polynomial Chaos Expansion in Bio-and Structural Mechanics
PublicationThis monograph presents a probabilistic approach to modelling the mechanics of materials and structures where the modelled performance is influenced by uncertainty in the input parameters. The work is interdisciplinary and the methods described are applied to medical and civil engineering problems. The motivation for this work was the necessity of mechanics-based approaches in the modelling and simulation of implants used in the...
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Reduced-cost electromagnetic-driven optimisation of antenna structures by means of trust-region gradient-search with sparse Jacobian updates
PublicationNumerical optimisation plays more and more important role in the antenna design. Because of lack of design-ready theoretical models, electromagnetic (EM)-simulation-driven adjustment of geometry parameters is a necessary step of the design process. At the same time, traditional parameter sweeping cannot handle complex topologies and large number of design variables. On the other hand, high computational cost of the conventional...
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Prediction of ringing frequencies in DC-DC boost converter
PublicationIn the paper ringing phenomena in a DC-DC boost converter is presented. The ringing frequency is calculated using an analytical formula. The necessary wide band models of MOSFET transistor, passive and parasitics are described. The calculation results are verified in simulation and laboratory tests.
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Category-Based Workload Modeling for Hardware Load Prediction in Heterogeneous IaaS Cloud
PublicationThe paper presents a method of hardware load prediction using workload models based on application categories and high-level characteristics. Application of the method to the problem of optimization of virtual machine scheduling in a heterogeneous Infrastructure as a Service (IaaS) computing cloud is described.
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Investigations of Aerodynamics of Tesla Bladeless Microturbines
PublicationThe paper presents an analysis of a Tesla bladeless turbine for a co-generating micro-power plant of heat capacity 20 kW, whichoperates in an organic Rankine cycle with a low-boiling medium. Numerical calculations of flow in several Tesla turbine models areperformed for a range of design parameters. Results of investigations exhibit interesting features in the distribution of flowparameters within the turbine interdisk space. The...
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ICT-enabled circular economy: conceptualising the links
PublicationThis chapter sets conceptual backgrounds regarding the potentially emerging causal links between digital technologies and circular economy ideas implementation. We argue that digital technologies may constitute an effective element enabling the transformation from linear to circular and environmentally friendly economic activities. This work draws the general picture at the macro and micro level. The macro perspective shows how...
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Road safety information system in Poland - supporting tools and their development
PublicationAs a signatory to the UN Declaration on road safety and member of the EU, Poland has an obligation to comply with relevant EU policies and in particular to halve the overall number of road deaths by 2020. To monitor the progress in reaching the targets, the road safety situation must be evaluated and its processes understood. For this purpose regional and national road safety observatories were launched in Poland, which triggered...
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ADAPTIVE PREDICTIONS OF THE EURO/ZŁOTY CURRENCY EXCHANGE RATE USING STATE SPACE WAVELET NETWORKS AND FORECAST COMBINATIONS
PublicationThe paper considers the forecasting of the euro/Polish złoty (EUR/PLN) spot exchange rate by applying state space wavelet network and econometric forecast combination models. Both prediction methods are applied to produce one-trading-day- ahead forecasts of the EUR/PLN exchange rate. The paper presents the general state space wavelet network and forecast combination models as well as their underlying principles. The state space...
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THE CASE OF MANAGEMENT CONCEPTS IN CIVIL AVIATION BUSINESS.
PublicationThe article presents the changes in management concepts used in civil aviation business in last 25 years. There is a need to make prognosis and support decision-making processes with different models but each model is adapted to current management concept. This article will present the changes and possible future trends in management concepts with the description of strengths and weaknesses of each of them. These might be used...
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BLOOD PRESSURE ESTIMATION BY MEANS OF A JOINT IMPEDANCE– PHOTOPLETYSMOGRAPHIC METHOD
PublicationThe knowledge of patient’s day to day blood pressure changes is invaluable to physicians for both diagnostics and health monitoring reasons. Constant observation of the pressure throughout a day would provide even more valuable clinical information. A convenient non-invasive methods of blood pressure estimation for monitoring purposes are widely proposed. This work shows a statistical approach to...
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Adhesive compliance effect in mode I separation:Profilometry approach
PublicationThe effect of adhesive compliance on the deflection of a loaded, bonded beam was studied using laser profilometry. Experimental data obtained were compared with both Euler-Bernoulli (encastré) and Winkler (one parameter elastic foundation) models. A third, analytical, 2D model, based on shear within the adhesive layer (two parameter elastic foundation), was introduced. Finite element analysis (FEA) was also used to study the effect...
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Urban Freight Transport Demand Modelling and Data Availability Constraints
PublicationThe paper provides a review of urban freight transport demand modelling approaches confronted with constrains regarding adequate data provision from a perspective of the local authorities. Demand estimation models has been selected as a reference because they are the most representative in terms of inclusion of urban freight indicators which can be transformed into a decision-support tool for evaluation of freight measures. The...
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From Linear Classifier to Convolutional Neural Network for Hand Pose Recognition
PublicationRecently gathered image datasets and the new capabilities of high-performance computing systems have allowed developing new artificial neural network models and training algorithms. Using the new machine learning models, computer vision tasks can be accomplished based on the raw values of image pixels instead of specific features. The principle of operation of deep neural networks resembles more and more what we believe to be happening...
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Development of tools for road infrastructure safety management for the provinces (voivodeships) in Poland
PublicationThe development of modern tools for road infrastructure safety management will help to reduce the number of fatalities and serious injuries as one of the main objectives adopted in 2013 in the National Road Safety Programme 2014-2020 and the new Road Safety Programme 2011-2020 in the EU. Risk Management in Highway Engineering can be applied in developing tools essential in the process of safety management. Risk Management in Highway...
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Numerical simulations of novel GFRP sandwich footbridge
PublicationIn the following paper some aspects of numerical analysis and designing stages of a footbridge made of composite materials are elucidated. Because of the used materials the design process in this case is not ordinary and requires the development of concepts, material selections, identification of material properties, numerical simulations, strength calculations, serviceability and durability analyses. This contribution presents...
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CUTTING POWER FORECASTING WHILE WOOD SAWING: FRACTURE MECHANICS APPROACH AND AXELSSON’S MODEL COMPARISON
PublicationIn the classical approach, energetic effects (cutting forces and cutting power) of wood sawing process are generally calculated on the basis of the specific cutting resistance, which is in the case of wood cutting the function of more or less important factors. On the other hand, cutting forces (power) could be considered from a point of view of modern fracture mechanics. Another way is to forecast cutting power consumption on...
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Decisional-DNA Based Smart Production Performance Analysis Model
Publicationn order to allocate resources effectively according to the production plan and to reduce disturbances, a framework for smart production performance analysis is proposed in this article. Decisional DNA based knowledge models of engineering objects, processes and factory are developed within the proposed framework. These models are the virtual representation of manufacturing resources, and with help of Internet of Things, are capable...
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Dynamics of the small-span railway bridge under moving loads
PublicationThe paper presents the results of dynamic analysis of the small-span railway bridge, subjected to an action of moving trains. Numerical simulations were performed using three different load models: series of moving forces, series of moving single-mass and double-mass oscillators. The parameters of the vehicle were taken from the existing EN57 train. The parameters of the bridge were taken from the existing steel span of 10,24 m...
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A Survey Investigating the Influence of Business Analysis Techniques on Software Quality Characteristics
PublicationBusiness analysis is recognized as one of the most important areas determining the outcome (success or failure) of a software project. In this paper we explore this subject further by investigating the potential impact of techniques applied in business analysis on essential software quality characteristics. We conducted a literature search for software quality models, analyzed the existing models and selected a subset of commonly...
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Electricity demand prediction by multi-agent system with history-based weighting
PublicationEnergy and load demand forecasting in short-horizons, over an interval ranging from one hour to one week, is crucial for on-line scheduling and security functions of power system. Many load forecasting methods have been developed in recent years which are usually complex solutions with many adjustable parameters. Best-matching models and their relevant parameters have to be determined in a search procedure. We propose a hybrid...