Search results for: Discrete event systems
Commenced in January 2007
Frequency: Monthly
Edition: International
Paper Count: 5025

Search results for: Discrete event systems

4215 Multi-Channel Information Fusion in C-OTDR Monitoring Systems: Various Approaches to Classify of Targeted Events

Authors: Andrey V. Timofeev

Abstract:

The paper presents new results concerning selection of optimal information fusion formula for ensembles of C-OTDR channels. The goal of information fusion is to create an integral classificator designed for effective classification of seismoacoustic target events. The LPBoost (LP-β and LP-B variants), the Multiple Kernel Learning, and Weighing of Inversely as Lipschitz Constants (WILC) approaches were compared. The WILC is a brand new approach to optimal fusion of Lipschitz Classifiers Ensembles. Results of practical usage are presented.

Keywords: Lipschitz Classifier, Classifiers Ensembles, LPBoost, C-OTDR systems, ν-OTDR systems.

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4214 Generator of Hypotheses an Approach of Data Mining Based on Monotone Systems Theory

Authors: Rein Kuusik, Grete Lind

Abstract:

Generator of hypotheses is a new method for data mining. It makes possible to classify the source data automatically and produces a particular enumeration of patterns. Pattern is an expression (in a certain language) describing facts in a subset of facts. The goal is to describe the source data via patterns and/or IF...THEN rules. Used evaluation criteria are deterministic (not probabilistic). The search results are trees - form that is easy to comprehend and interpret. Generator of hypotheses uses very effective algorithm based on the theory of monotone systems (MS) named MONSA (MONotone System Algorithm).

Keywords: data mining, monotone systems, pattern, rule.

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4213 Comparison of Mamdani and Sugeno Fuzzy Interference Systems for the Breast Cancer Risk

Authors: Alshalaa A. Shleeg, Issmail M. Ellabib

Abstract:

Breast cancer is a major health burden worldwide being a major cause of death amongst women. In this paper, Fuzzy Inference Systems (FIS) are developed for the evaluation of breast cancer risk using Mamdani-type and Sugeno-type models. The paper outlines the basic difference between Mamdani-type FIS and Sugeno-type FIS. The results demonstrated the performance comparison of the two systems and the advantages of using Sugeno- type over Mamdani-type.

Keywords: Breast cancer diagnosis, Fuzzy Inference System (FIS), Fuzzy Logic, fuzzy intelligent technique.

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4212 MovieReco: A Recommendation System

Authors: Dipankaj G Medhi, Juri Dakua

Abstract:

Recommender Systems act as personalized decision guides, aiding users in decisions on matters related to personal taste. Most previous research on Recommender Systems has focused on the statistical accuracy of the algorithms driving the systems, with no emphasis on the trustworthiness of the user. RS depends on information provided by different users to gather its knowledge. We believe, if a large group of users provide wrong information it will not be possible for the RS to arrive in an accurate conclusion. The system described in this paper introduce the concept of Testing the knowledge of user to filter out these “bad users". This paper emphasizes on the mechanism used to provide robust and effective recommendation.

Keywords: Collaborative Filtering, Content Based Filtering, Intelligent Agent, Level of Interest, Recommendation System.

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4211 New Stabilization for Switched Neutral Systems with Perturbations

Authors: Lianglin Xiong, Shouming Zhong, Mao Ye

Abstract:

This paper addresses the stabilization issues for a class of uncertain switched neutral systems with nonlinear perturbations. Based on new classes of piecewise Lyapunov functionals, the stability assumption on all the main operators or the convex combination of coefficient matrices is avoid, and a new switching rule is introduced to stabilize the neutral systems. The switching rule is designed from the solution of the so-called Lyapunov-Metzler linear matrix inequalities. Finally, three simulation examples are given to demonstrate the significant improvements over the existing results.

Keywords: Switched neutral system, piecewise Lyapunov functional, nonlinear perturbation, Lyapunov-Metzler linear matrix inequality.

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4210 Decision Support System for a Pilot Flash Flood Early Warning System in Central Chile

Authors: D. Pinto, L. Castro, M.L. Cruzat, S. Barros, J. Gironás, C. Oberli, M. Torres, C. Escauriaza, A. Cipriano

Abstract:

Flash Floods, together with landslides, are a common natural threat for people living in mountainous regions and foothills. One way to deal with this constant menace is the use of Early Warning Systems, which have become a very important mitigation strategy for natural disasters. In this work we present our proposal for a pilot Flash Flood Early Warning System for Santiago, Chile, the first stage of a more ambitious project that in a future stage shall also include early warning of landslides. To give a context for our approach, we first analyze three existing Flash Flood Early Warning Systems, focusing on their general architectures. We then present our proposed system, with main focus on the decision support system, a system that integrates empirical models and fuzzy expert systems to achieve reliable risk estimations.

Keywords: Decision Support System, Early Warning Systems, Flash Flood, Natural Hazard.

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4209 A Gnutella-based P2P System Using Cross-Layer Design for MANET

Authors: Ho-Hyun Park, Woosik Kim, Miae Woo

Abstract:

It is expected that ubiquitous era will come soon. A ubiquitous environment has features like peer-to-peer and nomadic environments. Such features can be represented by peer-to-peer systems and mobile ad-hoc networks (MANETs). The features of P2P systems and MANETs are similar, appealing for implementing P2P systems in MANET environment. It has been shown that, however, the performance of the P2P systems designed for wired networks do not perform satisfactorily in mobile ad-hoc environment. Subsequently, this paper proposes a method to improve P2P performance using cross-layer design and the goodness of a node as a peer. The proposed method uses routing metric as well as P2P metric to choose favorable peers to connect. It also utilizes proactive approach for distributing peer information. According to the simulation results, the proposed method provides higher query success rate, shorter query response time and less energy consumption by constructing an efficient overlay network.

Keywords: Ad-hoc Networks, Cross-layer, Peer-to-Peer, Performance Analysis.

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4208 Anthropomorphism in Robotics Engineering for Disabled People

Authors: B. Tondu, N. Bardou

Abstract:

In its attempt to offer new ways into autonomy for a large population of disabled people, assistive technology has largely been inspired by robotics engineering. Recent human-like robots carry new hopes that it seems to us necessary to analyze by means of a specific theory of anthropomorphism. We propose to distinguish a functional anthropomorphism which is the one of actual wheelchairs from a structural anthropomorphism based on a mimicking of human physiological systems. If functional anthropomorphism offers the main advantage of eliminating the physiological systems interdependence issue, the highly link between the robot for disabled people and their human-built environment would lead to privilege in the future the anthropomorphic structural way. In this future framework, we highlight a general interdependence principle : any partial or local structural anthropomorphism generates new anthropomorphic needs due to the physiological systems interdependency, whose effects can be evaluated by means of specific anthropomorphic criterions derived from a set theory-based approach of physiological systems.

Keywords: Anthropomorphism, Human-like machines, Systemstheory, Disability.

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4207 Periodic Solutions in a Delayed Competitive System with the Effect of Toxic Substances on Time Scales

Authors: Changjin Xu, Qianhong Zhang

Abstract:

In this paper, the existence of periodic solutions of a delayed competitive system with the effect of toxic substances is investigated by using the Gaines and Mawhin,s continuation theorem of coincidence degree theory on time scales. New sufficient conditions are obtained for the existence of periodic solutions. The approach is unified to provide the existence of the desired solutions for the continuous differential equations and discrete difference equations. Moreover, The approach has been widely applied to study existence of periodic solutions in differential equations and difference equations.

Keywords: Time scales, competitive system, periodic solution, coincidence degree, topological degree.

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4206 Web Application for Evaluating Tests in Distance Learning Systems

Authors: Bogdan Walek, Vladimir Bradac, Radim Farana

Abstract:

Distance learning systems offer useful methods of learning and usually contain a final course test or another form of test. The paper proposes a web application for evaluating tests using an expert system in distance learning systems. The proposed web application is appropriate for didactic tests or tests with results for subsequent studying follow-up courses. The web application works with test questions and uses an expert system and LFLC tool for test evaluation. After test evaluation, the results are visualized and shown to the student.

Keywords: Distance learning, test, uncertainty, fuzzy, expert system, student.

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4205 Academic Program Administration via Semantic Web – A Case Study

Authors: Qurban A Memon, Shakeel A. Khoja

Abstract:

Generally, administrative systems in an academic environment are disjoint and support independent queries. The objective in this work is to semantically connect these independent systems to provide support to queries run on the integrated platform. The proposed framework, by enriching educational material in the legacy systems, provides a value-added semantics layer where activities such as annotation, query and reasoning can be carried out to support management requirements. We discuss the development of this ontology framework with a case study of UAE University program administration to show how semantic web technologies can be used by administration to develop student profiles for better academic program management.

Keywords: Academic Program Administration, Semantic Web, Web Technology

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4204 Mitigating the Clipping Noise by Using the Oversampling Scheme in OFDM Systems

Authors: Linjun Wu, Shihua Zhu, Xingle Feng

Abstract:

In an Orthogonal Frequency Division Multiplexing (OFDM) systems, the Peak to Average power Ratio (PAR) is high. The clipping signal scheme is a useful and simple method to reduce the PAR. However, it introduces additional noise that degrades the systems performance. We propose an oversampling scheme to deal with the received signal in order to reduce the clipping noise by using Finite Impulse Response (FIR) filter. Coefficients of filter are obtained by correlation function of the received signal and the oversampling information at receiver. The performance of the proposed technique is evaluated for frequency selective channel. Results show that the proposed scheme can mitigate the clipping noise significantly for OFDM systems and in order to maintain the system's capacity, the clipping ratio should be larger than 2.5.

Keywords: Orthogonal frequency division multiplexing, peak-to-average power ratio, oversampling.

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4203 The Status Info Processing and Keeping System for Production Equipment

Authors: So Jeong Nam, Seung Woo Lee, Jai-Kyung Lee

Abstract:

With the globalized production and logistics environment, the need for reducing the product development interval and lead time, having a faster response to orders, conforming to quality standards, fair tracking, and boosting information exchanging activities with customers and partners, and coping with changes in the management environment, manufacturers are in dire need of an information management system in their manufacturing environments. There are lots of information systems that have been designed to manage the condition or operation of equipment in the field but existing systems have a decentralized architecture, which is not unified. Also, these systems cannot effectively handle the status data extraction process upon encountering a problem related to protocols or changes in the equipment or the setting. In this regard, this paper will introduce a system for processing and saving the status info of production equipment, which uses standard representation formats, to enable flexible responses to and support for variables in the field equipment. This system can be used for a variety of manufacturing and equipment settings and is capable of interacting with higher-tier systems such as MES.

Keywords: DAS, Equipment Status, Regular Expression

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4202 Response of a Bridge Crane during an Earthquake

Authors: F. Fekak, A. Gravouil, M. Brun, B. Depale

Abstract:

During an earthquake, a bridge crane may be subjected to multiple impacts between crane wheels and rail. In order to model such phenomena, a time-history dynamic analysis with a multi-scale approach is performed. The high frequency aspect of the impacts between wheels and rails is taken into account by a Lagrange explicit event-capturing algorithm based on a velocity-impulse formulation to resolve contacts and impacts. An implicit temporal scheme is used for the rest of the structure. The numerical coupling between the implicit and the explicit schemes is achieved with a heterogeneous asynchronous time-integrator.

Keywords: Earthquake, bridge crane, heterogeneous asynchronous time-integrator, impacts.

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4201 A Molding Surface Auto-Inspection System

Authors: Ssu-Han Chen, Der-Baau Perng

Abstract:

Molding process in IC manufacturing secures chips against the harms done by hot, moisture or other external forces. While a chip was being molded,defects like cracks, dilapidation, or voids may be embedding on the molding surface. The molding surfaces the study poises to treat and the ones on the market, though, differ in the surface where texture similar to defects is everywhere. Manual inspection usually passes over low-contrast cracks or voids; hence an automatic optical inspection system for molding surface is necessary. The proposed system is consisted of a CCD, a coaxial light, a back light as well as a motion control unit. Based on the property of statistical textures of the molding surface, a series of digital image processing and classification procedure is carried out. After training of the parameter associated with above algorithm, result of the experiment suggests that the accuracy rate is up to 93.75%, contributing to the inspection quality of IC molding surface.

Keywords: Molding surface, machine vision, statistical texture, discrete Fourier transformation.

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4200 The Study on Mechanical Properties of Graphene Using Molecular Mechanics

Authors: I-Ling Chang, Jer-An Chen

Abstract:

The elastic properties and fracture of two-dimensional graphene were calculated purely from the atomic bonding (stretching and bending) based on molecular mechanics method. Considering the representative unit cell of graphene under various loading conditions, the deformations of carbon bonds and the variations of the interlayer distance could be realized numerically under the geometry constraints and minimum energy assumption. In elastic region, it was found that graphene was in-plane isotropic. Meanwhile, the in-plane deformation of the representative unit cell is not uniform along armchair direction due to the discrete and non-uniform distributions of the atoms. The fracture of graphene could be predicted using fracture criteria based on the critical bond length, over which the bond would break. It was noticed that the fracture behavior were directional dependent, which was consistent with molecular dynamics simulation results.

Keywords: Energy minimization, fracture, graphene, molecular mechanics.

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4199 Investigating the Effects of Sociotechnical Changes

Authors: Kee-Young Kwahk

Abstract:

Cognizant of the fact that enterprise systems involve organizational change and their implementation is over shadowed by a high failure rate, it is argued that there is the need to focus attention on employees- perceptions of such organizational change when explaining adoption behavior of enterprise systems. For this purpose, the research incorporates a conceptual constructo fattitude toward change that captures views about the need for organizational change. Centered on this conceptual construct, the research model includes beliefs regarding the system and behavioral intention as its consequences, and the personal characteristics of organizational commitment and perceived personal competence as its antecedents. Structural equation analysis using LISREL provides significant support for the proposed relationships. Theoretical and practical implications are discussed along with limitations.

Keywords: Sociotechnical changes, organizational change, attitude toward change, enterprise information systems.

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4198 Delay-Independent Closed-Loop Stabilization of Neutral System with Infinite Delays

Authors: I. Davies, O. L. C. Haas

Abstract:

In this paper, the problem of stability and stabilization for neutral delay-differential systems with infinite delay is investigated. Using Lyapunov method, new delay-independent sufficient condition for the stability of neutral systems with infinite delay is obtained in terms of linear matrix inequality (LMI). Memory-less state feedback controllers are then designed for the stabilization of the system using the feasible solution of the resulting LMI, which are easily solved using any optimization algorithms. Numerical examples are given to illustrate the results of the proposed methods.

Keywords: Infinite delays, Lyapunov method, linear matrix inequality, neutral systems, stability.

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4197 Design Considerations of Scheduling Systems Suitable for PCB Manufacturing

Authors: Oscar Fernandez-Flores, Tony Speer, Rodney Day

Abstract:

This paper identifies five key design characteristics of production scheduling software systems in printed circuit board (PCB) manufacturing. The authors consider that, in addition to an effective scheduling engine, a scheduling system should be able to process a preventative maintenance calendar, to give the user the flexibility to handle data using a variety of electronic sources, to run simulations to support decision-making, and to have simple and customisable graphical user interfaces. These design considerations were the result of a review of academic literature, the evaluation of commercial applications and a compilation of requirements of a PCB manufacturer. It was found that, from those systems that were evaluated, those that effectively addressed all five characteristics outlined in this paper were the most robust of all and could be used in PCB manufacturing.

Keywords: Decision-making, ERP, PCB, scheduling.

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4196 Analysis of Cost Estimation and Payment Systems for Consultant Contracts in the US, Japan, China and the UK

Authors: Shih-Hsu Wang, Yuan-Yuan Cheng, Ming-Tsung Lee, Wei-Chih Wang

Abstract:

Determining reasonable fees is the main objective of designing the cost estimation and payment systems for consultant contracts. However, project clients utilize different cost estimation and payment systems because of their varying views on the reasonableness of consultant fees. This study reviews the cost estimation and payment systems of consultant contracts for five countries, including the US (Washington State Department of Transportation), Japan (Ministry of Land, Infrastructure, Transport and Tourism), China (Engineering Design Charging Standard) and UK (Her Majesty's Treasure). Specifically, this work investigates the budgeting process, contractor selection method, contractual price negotiation process, cost review, and cost-control concept of the systems used in these countries. The main finding indicates that that project client-s view on whether the fee is high will affect the way he controls it. In the US, the fee is commonly considered to be high. As a result, stringent auditing system (low flexibility given to the consultant) is then applied. In the UK, the fee is viewed to be low by comparing it to the total life-cycle project cost. Thus, a system that has high flexibility in budgeting and cost reviewing is given to the consultant. In terms of the flexibility allowed for the consultant, the systems applied in Japan and China fall between those of the US and UK. Both the US and UK systems are helpful in determining a reasonable fee. However, in the US system, rigid auditing standards must be established and additional cost-audit manpower is required. In the UK system, sufficient historical cost data should be needed to evaluate the reasonableness of the consultant-s proposed fee

Keywords: Consultant Services, Cost Estimation and Payment System, Payment Flexibility, Cost-control Concept

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4195 A Neural Network Based Facial Expression Analysis using Gabor Wavelets

Authors: Praseeda Lekshmi.V, Dr.M.Sasikumar

Abstract:

Facial expression analysis is rapidly becoming an area of intense interest in computer science and human-computer interaction design communities. The most expressive way humans display emotions is through facial expressions. In this paper we present a method to analyze facial expression from images by applying Gabor wavelet transform (GWT) and Discrete Cosine Transform (DCT) on face images. Radial Basis Function (RBF) Network is used to classify the facial expressions. As a second stage, the images are preprocessed to enhance the edge details and non uniform down sampling is done to reduce the computational complexity and processing time. Our method reliably works even with faces, which carry heavy expressions.

Keywords: Face Expression, Radial Basis Function, GaborWavelet Transform, Human Computer Interaction.

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4194 Development of Workplace Environmental Monitoring Systems Using Ubiquitous Sensor Network

Authors: Jung-Min Yun, Jong-Hyun Baek, Byoung Ky Kang, Peom Park

Abstract:

In this study, workplace environmental monitoring systems were established using USN(Ubiquitous Sensor Networks) and LabVIEW. Although existing direct sampling methods enable finding accurate values as of the time points of measurement, those methods are disadvantageous in that continuous management and supervision are difficult and costs for are high when those methods are used. Therefore, the efficiency and reliability of workplace management by supervisors are relatively low when those methods are used. In this study, systems were established so that information on workplace environmental factors such as temperatures, humidity and noises is measured and transmitted to the PC in real time to enable supervisors to monitor workplaces through LabVIEW on the PC. When any accidents have occurred in workplaces, supervisors can immediately respond through the monitoring system and this system enables integrated workplace management and the prevention of safety accidents. By introducing these monitoring systems, safety accidents due to harmful environmental factors in workplaces can be prevented and these monitoring systems will be also helpful in finding out the correlation between safety accidents and occupational diseases by comparing and linking databases established by this monitoring system with existing statistical data.

Keywords: Ubiquitous Sensor Nework, LabVIEW, Environment Monitoring.

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4193 Simulating Flow Transients in Conveying Pipeline Systems by Rigid Column and Full Elastic Methods: Pump Combined with Air Chamber

Authors: I. Abuiziah, A. Oulhaj, K. Sebari, D. Ouazar, A. A. Saber

Abstract:

In water pipeline systems, the flow control is an integrated part of the operation, for instance, opening and closing the valves, starting and stopping the pumps, when these operations very quickly performed, they shall cause the hydraulic transient phenomena, which may cause pump and, valve failures and catastrophic pipe ruptures. Fluid transient analysis is one of the more challenging and complicated flow problems in the design and the operation of water pipeline systems. Transient control has become an essential requirement for ensuring safe operation of water pipeline systems. An accurate analysis and suitable protection devices should be used to protect water pipeline systems. The fourth-order Runge-Kutta method has been used to solve the dynamic and continuity equations in the rigid column method, while the characteristics method used to solve these equations in the full elastic methods. This paper presents the problem of modeling and simulating of transient phenomena in conveying pipeline systems based on the rigid column and full elastic methods. Also, it provides the influence of using the protection devices to protect the pipeline systems from damaging due to the gain pressure which occur in the transient state. The results obtained provide that the model is an efficient tool for flow transient analysis and provide approximately identical results by using these two methods. Moreover; using the closed surge tank reduces the unfavorable effects of transients.

Keywords: Flow transient, Pipeline, Air chamber, Numerical model, Protection devices, Elastic method, Rigid column method.

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4192 Numerical Studies of Galerkin-type Time-discretizations Applied to Transient Convection-diffusion-reaction Equations

Authors: Naveed Ahmed, Gunar Matthies

Abstract:

We deal with the numerical solution of time-dependent convection-diffusion-reaction equations. We combine the local projection stabilization method for the space discretization with two different time discretization schemes: the continuous Galerkin-Petrov (cGP) method and the discontinuous Galerkin (dG) method of polynomial of degree k. We establish the optimal error estimates and present numerical results which shows that the cGP(k) and dG(k)- methods are accurate of order k +1, respectively, in the whole time interval. Moreover, the cGP(k)-method is superconvergent of order 2k and dG(k)-method is of order 2k +1 at the discrete time points. Furthermore, the dependence of the results on the choice of the stabilization parameter are discussed and compared.

Keywords: Convection-diffusion-reaction equations, stabilized finite elements, discontinuous Galerkin, continuous Galerkin-Petrov.

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4191 Winding Numbers of Paths of Analytic Functions Zeros in Finite Quantum Systems

Authors: Muna Tabuni

Abstract:

The paper contains an investigation of winding numbers of paths of zeros of analytic theta functions. We have considered briefly an analytic representation of finite quantum systems ZN. The analytic functions on a torus have exactly N zeros. The brief introduction to the zeros of analytic functions and there time evolution is given. We have discussed the periodic finite quantum systems. We have introduced the winding numbers in general. We consider the winding numbers of the zeros of analytic theta functions.

Keywords: Winding numbers, period, paths of zeros.

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4190 Word Stemming Algorithms and Retrieval Effectiveness in Malay and Arabic Documents Retrieval Systems

Authors: Tengku Mohd T. Sembok

Abstract:

Documents retrieval in Information Retrieval Systems (IRS) is generally about understanding of information in the documents concern. The more the system able to understand the contents of documents the more effective will be the retrieval outcomes. But understanding of the contents is a very complex task. Conventional IRS apply algorithms that can only approximate the meaning of document contents through keywords approach using vector space model. Keywords may be unstemmed or stemmed. When keywords are stemmed and conflated in retrieving process, we are a step forwards in applying semantic technology in IRS. Word stemming is a process in morphological analysis under natural language processing, before syntactic and semantic analysis. We have developed algorithms for Malay and Arabic and incorporated stemming in our experimental systems in order to measure retrieval effectiveness. The results have shown that the retrieval effectiveness has increased when stemming is used in the systems.

Keywords: Information Retrieval, Natural Language Processing, Artificial Intelligence.

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4189 Accessible Business Process Modelling

Authors: D. D. Vaziri, D. DeOliveira

Abstract:

This article concerns with the accessibility of Business process modelling tools (BPMo tools) and business process modelling languages (BPMo languages). Therefore the reader will be introduced to business process management and the authors' motivation behind this inquiry. Afterwards, the paper will reflect problems when applying inaccessible BPMo tools. To illustrate these problems the authors distinguish between two different categories of issues and provide practical examples. Finally the article will present three approaches to improve the accessibility of BPMo tools and BPMo languages.

Keywords: Accessibility, Business Process Management, BPM, Event Process Chains, Modelling Languages

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4188 Drowsiness Warning System Using Artificial Intelligence

Authors: Nidhi Sharma, V. K. Banga

Abstract:

Nowadays, driving support systems, such as car navigation systems, are getting common, and they support drivers in several aspects. It is important for driving support systems to detect status of driver's consciousness. Particularly, detecting driver's drowsiness could prevent drivers from collisions caused by drowsy driving. In this paper, we discuss the various artificial detection methods for detecting driver's drowsiness processing technique. This system is based on facial images analysis for warning the driver of drowsiness or in attention to prevent traffic accidents.

Keywords: Neuro-Fuzzy Model, Halstead Model, Walston-FelixModel, Bailey-Basili Model, Doty Model, GA Based Model, GeneticAlgorithm.

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4187 Passive Solar Techniques to Improve Thermal Comfort and Reduce Energy Consumption of Domestic Use

Authors: Naci Kalkan, Ihsan Dagtekin

Abstract:

Passive design responds to improve indoor thermal comfort and minimize the energy consumption. The present research analyzed the how efficiently passive solar technologies generate heating and cooling and provide the system integration for domestic applications. In addition to this, the aim of this study is to increase the efficiency of solar systems system with integration some innovation and optimization. As a result, outputs of the project might start a new sector to provide environmentally friendly and cheap cooling for domestic use.

Keywords: Passive Solar Systems, Heating, Cooling, Thermal Comfort, Ventilation Systems.

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4186 Influences of Si and C- Doping on the Al-27 and N-14 Quardrupole Coupling Constants in AlN Nanotubes: A DFT Study

Authors: A.Seif, H.Aghaie, K.Majlesi

Abstract:

A computational study at the level density functional theory (DFT) was carried out to investigate the influences of Si and C-doping on the 14N and 27Al quadrupole coupling constant in the (10, 0) zigzag single ? walled Aluminum-Nitride nanotube (AlNNT). To this aim, a 1.16nm, length of AlNNT consisting of 40 Al atoms and 40 N atoms were selected where the end atoms are capped by hydrogen atom. To follow the purpose, three Si atoms and three C atoms were doped instead of three Al atoms and three N atoms as a central ring in the surface of the Si and C-doped AlNNT. At first both of systems optimized at the level of BLYP method and 6-31G (d) basis set and after that, the NQR parameters were calculated at the level BLYP method and 6-311+G** basis set in two optimized forms. The calculate CQ values for both optimized AlNNT systems, raw and Si and C-doped, reveal different electronic environments in the mentioned systems. It was also demonstrated that the end nuclei have the largest CQ values in both considered AlNNT systems. All the calculations were carried out using Gaussian 98 package of program.

Keywords: DFT, Quadrupole Coupling Constant, Si and CDoping, Single-Walled AlN nanotubes.

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