Search results for: elemental graph data model

Authors: Ahmad Habibizad Navin, Mehdi Naghian Fesharaki, Mohamad Teshnelab, Ehsan Shahamatnia

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The anti-lock braking systems installed on vehicles for safe and effective braking, are high-order nonlinear and timevariant. Using fuzzy logic controllers increase efficiency of such systems, but impose a high computational complexity as well. The main concept introduced by this paper is reducing computational complexity of fuzzy controllers by deploying problem-solution data structure. Unlike conventional methods that are based on calculations, this approach is based on data oriented modeling.

Keywords: ABS, Fuzzy controller, PSDS, Time-Memory tradeoff, Data oriented modeling.

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Authors: Mahdi Esmaeili, Mansour Tarafdar

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The goal of data mining algorithms is to discover useful information embedded in large databases. One of the most important data mining problems is discovery of frequently occurring patterns in sequential data. In a multidimensional sequence each event depends on more than one dimension. The search space is quite large and the serial algorithms are not scalable for very large datasets. To address this, it is necessary to study scalable parallel implementations of sequence mining algorithms. In this paper, we present a model for multidimensional sequence and describe a parallel algorithm based on data parallelism. Simulation experiments show good load balancing and scalable and acceptable speedup over different processors and problem sizes and demonstrate that our approach can works efficiently in a real parallel computing environment.

Keywords: Sequential Patterns, Data Mining, ParallelAlgorithm, Multidimensional Sequence Data

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Authors: G. Türkmen, Ö. Tekin, K. Kurtuluş, Y. Y. Yurtseven, M. Baran

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A scanning electron microscope (SEM) is a type of electron microscope mainly used in nanoscience and nanotechnology areas. Automatic image recognition and classification are among the general areas of application concerning SEM. In line with these usages, the present paper proposes a deep learning algorithm that classifies SEM images into nine categories by means of an online application to simplify the process. The NFFA-EUROPE - 100% SEM data set, containing approximately 21,000 images, was used to train and test the algorithm at 80% and 20%, respectively. Validation was carried out using a separate data set obtained from the Middle East Technical University (METU) in Turkey. To increase the accuracy in the results, the Inception ResNet-V2 model was used in view of the Fine-Tuning approach. By using a confusion matrix, it was observed that the coated-surface category has a negative effect on the accuracy of the results since it contains other categories in the data set, thereby confusing the model when detecting category-specific patterns. For this reason, the coated-surface category was removed from the train data set, hence increasing accuracy by up to 96.5%.

Keywords: Convolutional Neural Networks, deep learning, image classification, scanning electron microscope.

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Authors: Mingren Shi, Michael Renton

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There is a world-wide need for the development of sustainable management strategies to control pest infestation and the development of phosphine (PH3) resistance in lesser grain borer (Rhyzopertha dominica). Computer simulation models can provide a relatively fast, safe and inexpensive way to weigh the merits of various management options. However, the usefulness of simulation models relies on the accurate estimation of important model parameters, such as mortality. Concentration and time of exposure are both important in determining mortality in response to a toxic agent. Recent research indicated the existence of two resistance phenotypes in R. dominica in Australia, weak and strong, and revealed that the presence of resistance alleles at two loci confers strong resistance, thus motivating the construction of a two-locus model of resistance. Experimental data sets on purified pest strains, each corresponding to a single genotype of our two-locus model, were also available. Hence it became possible to explicitly include mortalities of the different genotypes in the model. In this paper we described how we used two generalized linear models (GLM), probit and logistic models, to fit the available experimental data sets. We used a direct algebraic approach generalized inverse matrix technique, rather than the traditional maximum likelihood estimation, to estimate the model parameters. The results show that both probit and logistic models fit the data sets well but the former is much better in terms of small least squares (numerical) errors. Meanwhile, the generalized inverse matrix technique achieved similar accuracy results to those from the maximum likelihood estimation, but is less time consuming and computationally demanding.

Keywords: mortality estimation, probit models, logistic model, generalized inverse matrix approach, pest control simulation

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Authors: Abdellatif Tchantchane

Abstract:

A Matlab based software for logistic regression is developed to enhance the process of teaching quantitative topics and assist researchers with analyzing wide area of applications where categorical data is involved. The software offers an option of performing stepwise logistic regression to select the most significant predictors. The software includes a feature to detect influential observations in data, and investigates the effect of dropping or misclassifying an observation on a predictor variable. The input data may consist either as a set of individual responses (yes/no) with the predictor variables or as grouped records summarizing various categories for each unique set of predictor variables' values. Graphical displays are used to output various statistical results and to assess the goodness of fit of the logistic regression model. The software recognizes possible convergence constraints when present in data, and the user is notified accordingly.

Keywords: Logistic regression, Matlab, Categorical data, Influential observation.

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Authors: Jung-Eun Park, Kyung-Whan Oh

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Intelligent systems are required in order to quickly and accurately analyze enormous quantities of data in the Internet environment. In intelligent systems, information extracting processes can be divided into supervised learning and unsupervised learning. This paper investigates intelligent clustering by unsupervised learning. Intelligent clustering is the clustering system which determines the clustering model for data analysis and evaluates results by itself. This system can make a clustering model more rapidly, objectively and accurately than an analyzer. The methodology for the automatic clustering intelligent system is a multi-agent system that comprises a clustering agent and a cluster performance evaluation agent. An agent exchanges information about clusters with another agent and the system determines the optimal cluster number through this information. Experiments using data sets in the UCI Machine Repository are performed in order to prove the validity of the system.

Keywords: Intelligent Clustering, Multi-Agent System, PCA, SOM, VC(Variance Criterion)

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Authors: N. Lokeshwari, G. Srinikethan, V. S. Hegde

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Monitoring is essential to assessing the effectiveness of air pollution control actions. The goal of the air quality information system is through monitoring, to keep authorities, major polluters and the public informed on the short and long-term changes in air quality, thereby helping to raise awareness. Mathematical models are the best tools available for the prediction of the air quality management. The main objective of the work was to apply a Model that predicts the concentration levels of different pollutants at any instant of time. In this study, distribution of air pollutants concentration such as nitrogen dioxides (NO₂), sulphur dioxides (SO₂) and total suspended particulates (TSP) of industries are determined by using Gaussian model. Besides that, the effect of wind speed and its direction on the pollutant concentration within the affected area were evaluated. In order to determine the efficiency and percentage of error in the modeling, validation process of data was done. Sampling of air quality was conducted in getting existing air quality around a factory and the concentrations of pollutants in a plume were inversely proportional to wind velocity. The resultant ground level concentrations were then compared to the quality standards to determine if there could be a negative impact on health. This study concludes that concentration of pollutants can be significantly predicted using Gaussian Model. The data base management is developed for the air data of Hubli-Dharwad region.

Keywords: DBMS, NO2, SO2, Wind rose plots.

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Authors: Chanchai Supaartagorn

Abstract:

Structured Query Language (SQL) is the standard de facto language to access and manipulate data in a relational database. Although SQL is a language that is simple and powerful, most novice users will have trouble with SQL syntax. Thus, we are presenting SQL generator tool which is capable of translating actions and displaying SQL commands and data sets simultaneously. The tool was developed based on Model-View-Controller (MVC) pattern. The MVC pattern is a widely used software design pattern that enforces the separation between the input, processing, and output of an application. Developers take full advantage of it to reduce the complexity in architectural design and to increase flexibility and reuse of code. In addition, we use White-Box testing for the code verification in the Model module.

Keywords: MVC, relational database, SQL, White-Box testing.

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Authors: Muhammad Marsudi, Dzuraidah Abdul Wahab, Che Hassan Che Haron

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Modeling of a manufacturing system enables one to identify the effects of key design parameters on the system performance and as a result to make correct decision. This paper proposes a manufacturing system modeling approach using a spreadsheet model based on queuing network theory, in which a static capacity planning model and stochastic queuing model are integrated. The model was used to improve the existing system utilization in relation to product design. The model incorporates few parameters such as utilization, cycle time, throughput, and batch size. The study also showed that the validity of developed model is good enough to apply and the maximum value of relative error is 10%, far below the limit value 32%. Therefore, the model developed in this study is a valuable alternative model in evaluating a manufacturing system

Keywords: Manufacturing system, product design, spreadsheet model, utilization.

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Authors: Fares Jnaid, Riyad Aboutaha

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In this paper, a nonlinear Finite Element Analysis (FEA) was carried out using ANSYS software to build a model able of predicting the behavior of Reinforced Concrete (RC) beams with unbonded reinforcement. The FEA model was compared to existing experimental data by other researchers. The existing experimental data consisted of 16 beams that varied from structurally sound beams to beams with unbonded reinforcement with different unbonded lengths and reinforcement ratios. The model was able to predict the ultimate flexural strength, load-deflection curve, and crack pattern of concrete beams with unbonded reinforcement. It was concluded that when the when the unbonded length is less than 45% of the span, there will be no decrease in the ultimate flexural strength due to the loss of bond between the steel reinforcement and the surrounding concrete regardless of the reinforcement ratio. Moreover, when the reinforcement ratio is relatively low, there will be no decrease in ultimate flexural strength regardless of the length of unbond.

Keywords: FEA, ANSYS, Unbond, Strain.

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Authors: Ayşe Dilek Maden

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For a given a simple connected graph, we present some new bounds via a new approach for a special topological index given by the sum of the real number power of the non-zero normalized Laplacian eigenvalues. To use this approach presents an advantage not only to derive old and new bounds on this topic but also gives an idea how some previous results in similar area can be developed.

Keywords: Degree Kirchhoff index, normalized Laplacian eigenvalue, spanning tree.

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Authors: Kazuki Kamada, Haruka Yamashita

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In Japan, taxi is one of the popular transportations and taxi industry is one of the big businesses. However, in recent years, there has been a difficult problem of reducing the number of taxi drivers. In the taxi business, mainly three passenger catching methods are applied. One style is "cruising" that drivers catches passengers while driving on a road. Second is "waiting" that waits passengers near by the places with many requirements for taxies such as entrances of hospitals, train stations. The third one is "dispatching" that is allocated based on the contact from the taxi company. Above all, the cruising taxi drivers need the experience and intuition for finding passengers, and it is difficult to decide "the destination for cruising". The strong recommendation system for the cruising taxies supports the new drivers to find passengers, and it can be the solution for the decreasing the number of drivers in the taxi industry. In this research, we propose a method of recommending a destination for cruising taxi drivers. On the other hand, as a machine learning technique, the embedding models that embed the high dimensional data to a low dimensional space is widely used for the data analysis, in order to represent the relationship of the meaning between the data clearly. Taxi drivers have their favorite courses based on their experiences, and the courses are different for each driver. We assume that the course of cruising taxies has meaning such as the course for finding business man passengers (go around the business area of the city of go to main stations) and course for finding traveler passengers (go around the sightseeing places or big hotels), and extract the meaning of their destinations. We analyze the cruising history data of taxis based on the embedding model and propose the recommendation system for passengers. Finally, we demonstrate the recommendation of destinations for cruising taxi drivers based on the real-world data analysis using proposing method.

Keywords: Taxi industry, decision making, recommendation system, embedding model.

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Authors: A. Ben Abdallah, H. Essabbah, M. H. Bedoui

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The myocardial sintigraphy is an imaging modality which provides functional informations. Whereas, coronarography modality gives useful informations about coronary arteries anatomy. In case of coronary artery disease (CAD), the coronarography can not determine precisely which moderate lesions (artery reduction between 50% and 70%), known as the “gray zone", are haemodynamicaly significant. In this paper, we aim to define the relationship between the location and the degree of the stenosis in coronary arteries and the observed perfusion on the myocardial scintigraphy. This allows us to model the impact evolution of these stenoses in order to justify a coronarography or to avoid it for patients suspected being in the gray zone. Our approach is decomposed in two steps. The first step consists in modelling a coronary artery bed and stenoses of different location and degree. The second step consists in modelling the left ventricle at stress and at rest using the sphercical harmonics model and myocardial scintigraphic data. We use the spherical harmonics descriptors to analyse left ventricle model deformation between stress and rest which permits us to conclude if ever an ischemia exists and to quantify it.

Keywords: Spherical harmonics model, vascular bed, 3D reconstruction, left ventricle, myocardial scintigraphy.

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Authors: F. Jiménez, R. Jódar, M. Martín, G. Sánchez, G. Sciavicco

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Abstract—Attribute or feature selection is one of the basic strategies to improve the performances of data classification tasks, and, at the same time, to reduce the complexity of classifiers, and it is a particularly fundamental one when the number of attributes is relatively high. Its application to unsupervised classification is restricted to a limited number of experiments in the literature. Evolutionary computation has already proven itself to be a very effective choice to consistently reduce the number of attributes towards a better classification rate and a simpler semantic interpretation of the inferred classifiers. We present a feature selection wrapper model composed by a multi-objective evolutionary algorithm, the clustering method Expectation-Maximization (EM), and the classifier C4.5 for the unsupervised classification of data extracted from a psychological test named BASC-II (Behavior Assessment System for Children - II ed.) with two objectives: Maximizing the likelihood of the clustering model and maximizing the accuracy of the obtained classifier. We present a methodology to integrate feature selection for unsupervised classification, model evaluation, decision making (to choose the most satisfactory model according to a a posteriori process in a multi-objective context), and testing. We compare the performance of the classifier obtained by the multi-objective evolutionary algorithms ENORA and NSGA-II, and the best solution is then validated by the psychologists that collected the data.

Keywords: Feature selection, multi-objective evolutionary computation, unsupervised classification, behavior assessment system for children.

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Authors: Md. Fazlul Karim, Ahmad Izani Ismail, Mohammed Ashaque Meah

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This paper focuses on the development of a 2-D boundary fitted and nested grid (BFNG) model to compute the tsunami propagation of Indonesian tsunami 2004 along the coastal region of Penang in Peninsular Malaysia.

In the presence of a curvilinear coastline, boundary fitted grids are suitable to represent the model boundaries accurately. On the other hand, when large gradient of velocity within a confined area is expected, the use of a nested grid system is appropriate to improve the numerical accuracy with the least grid numbers.

This paper constructs a shallow water nested and orthogonal boundary fitted grid model and presents computational results of the tsunami impact on the Penang coast due to the Indonesian tsunami of 2004. The results of the numerical simulations are compared with available data.

Keywords: Boundary Fitted Nested Model, Tsunami, Penang Island, 2004 Indonesian Tsunami.

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Authors: Jia-Jang Wu

Abstract:

This paper presents the scaling laws that provide the criteria of geometry and dynamic similitude between the full-size rotor-shaft system and its scale model, and can be used to predict the torsional vibration characteristics of the full-size rotor-shaft system by manipulating the corresponding data of its scale model. The scaling factors, which play fundamental roles in predicting the geometry and dynamic relationships between the full-size rotor-shaft system and its scale model, for torsional free vibration problems between scale and full-size rotor-shaft systems are firstly obtained from the equation of motion of torsional free vibration. Then, the scaling factor of external force (i.e., torque) required for the torsional forced vibration problems is determined based on the Newton’s second law. Numerical results show that the torsional free and forced vibration characteristics of a full-size rotor-shaft system can be accurately predicted from those of its scale models by using the foregoing scaling factors. For this reason, it is believed that the presented approach will be significant for investigating the relevant phenomenon in the scale model tests.

Keywords: Torsional vibration, full-size model, scale model, scaling laws.

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Authors: Bahareh Khezri, Richard D. Webster

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In Southeast Asia, during the dry season (August to October) forest fires in Indonesia emit pollutants into the atmosphere. For two years during this period, a total of 67 samples of 2.5 μm particulate matters were collected and analyzed for total mass and elemental composition with ICP - MS after microwave digestion. A study of 60 elements measured during these periods suggest that the concentration of most of elements, even those usually related to crustal source, are extremely high and unpredictable during the haze period. In By contrast, trace element concentration in non - haze months is more stable and covers a lower range. Other unexpected events and their effects on the findings are discussed.

Keywords: Haze, ICP - MS, Particulate Patter, Transboundary Air Pollution.

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Authors: M.A. Kamely, S.M. Kamil, C.W. Chong

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A mathematical model of the surface roughness has been developed by using response surface methodology (RSM) in grinding of AISI D2 cold work tool steels. Analysis of variance (ANOVA) was used to check the validity of the model. Low and high value for work speed and feed rate are decided from design of experiment. The influences of all machining parameters on surface roughness have been analyzed based on the developed mathematical model. The developed prediction equation shows that both the feed rate and work speed are the most important factor that influences the surface roughness. The surface roughness was found to be the lowers with the used of low feed rate and low work speed. Accuracy of the best model was proved with the testing data.

Keywords: Mathematical Modeling, Response surfacemethodology, Surface roughness, Cylindrical Grinding.

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Authors: Irtaza M. Syed, Kaamran Raahemifar

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This paper presents a model predictive control (MPC) of a utility interactive three phase inverter (TPI) for a photovoltaic (PV) system at commercial level. The proposed model uses phase locked loop (PLL) to synchronize the TPI with the power electric grid (PEG) and performs MPC control in a dq reference frame. TPI model consists of a boost converter (BC), maximum power point tracking (MPPT) control, and a three-leg voltage source inverter (VSI). The operational model of VSI is used to synthesize the sinusoidal current and track the reference. The model is validated using a 35.7 kW PV system in Matlab/Simulink. Implementation results show simplicity and accuracy, as well as reliability of the model.

Keywords: Model predictive control, three phase voltage source inverter, PV system, Matlab/Simulink.

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Authors: Sajjad Farashi

Abstract:

Neurons in the nervous system communicate with each other by producing electrical signals called spikes. To investigate the physiological function of nervous system it is essential to study the activity of neurons by detecting and sorting spikes in the recorded signal. In this paper a method is proposed for considering the spike sorting problem which is based on the nonlinear modeling of spikes using exponential autoregressive model. The genetic algorithm is utilized for model parameter estimation. In this regard some selected model coefficients are used as features for sorting purposes. For optimal selection of model coefficients, self-organizing feature map is used. The results show that modeling of spikes with nonlinear autoregressive model outperforms its linear counterpart. Also the extracted features based on the coefficients of exponential autoregressive model are better than wavelet based extracted features and get more compact and well-separated clusters. In the case of spikes different in small-scale structures where principal component analysis fails to get separated clouds in the feature space, the proposed method can obtain well-separated cluster which removes the necessity of applying complex classifiers.

Keywords: Exponential autoregressive model, Neural data, spike sorting, time series modeling.

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Authors: Kun Sri Budiasih, Chairil Anwar, Sri Juari Santosa, Hilda Ismail

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Some Chromium (III) complexes were synthesized with three amino acids: L Glutamic Acid, Glycine, and L-cysteine as the ligands, in order to provide a new supplement containing Cr(III) for patients with type 2 diabetes mellitus. The complexes have been prepared by refluxing a mixture of Chromium(III) chloride in aqueous solution with L-glutamic acid, Glycine, and L-cysteine after pH adjustment by sodium hydroxide. These complexes were characterized by Infrared and Uv-Vis spectrophotometer and Elemental analyzer. The product yields of four products were 87.50 and 56.76% for Cr-Glu complexes, 46.70% for Cr-Gly complex and 40.08% for Cr-Cys complex respectively. The predicted structure of the complexes are [Cr(glu)2(H2O)2].xH2O, Cr(gly)3..xH2O and Cr(cys)3.xH2O., respectively.

Keywords: Cr(III), L-Cysteine L-glutamic Acid, Glycine, complexation.

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Authors: R. Kongnuy, E. Naowanich, T. Kruehong

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An important technique in stability theory for differential equations is known as the direct method of Lyapunov. In this work we deal global stability properties of Leptospirosis transmission model by age group in Thailand. First we consider the data from Division of Epidemiology Ministry of Public Health, Thailand between 1997-2011. Then we construct the mathematical model for leptospirosis transmission by eight age groups. The Lyapunov functions are used for our model which takes the forms of an Ordinary Differential Equation system. The globally asymptotically for equilibrium states are analyzed.

Keywords: Age Group, Leptospirosis, Lyapunov Function, Ordinary Differential Equation.

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Authors: Eric Jiang

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As a popular rank-reduced vector space approach, Latent Semantic Indexing (LSI) has been used in information retrieval and other applications. In this paper, an LSI-based content vector model for text classification is presented, which constructs multiple augmented category LSI spaces and classifies text by their content. The model integrates the class discriminative information from the training data and is equipped with several pertinent feature selection and text classification algorithms. The proposed classifier has been applied to email classification and its experiments on a benchmark spam testing corpus (PU1) have shown that the approach represents a competitive alternative to other email classifiers based on the well-known SVM and naïve Bayes algorithms.

Keywords: Feature Selection, Latent Semantic Indexing, Text Classification, Vector Space Model.

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Authors: Ondruska Marek, Matustik Ondrej

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The main goal of the article is to present new model of application architecture of banking IT solution providing the Internet Banking services that is particularly outsourced. At first, we propose business rationale and a SWOT analysis to explain the reasons for the model in the article. The most important factor for our model is nowadays- big boom around smart phones and tablet devices. As next, we focus on IT architecture viewpoint where we design application, integration and security model. Finally, we propose a generic governance model that serves as a basis for the specialized governance model. The specialized instance of governance model is designed to ensure that the development and the maintenance of different parts of the IT solution are well governed in time.

Keywords: governance model, front-end application, Internet Banking, smart phones

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Authors: Maznah Abdullah, Mohammed Quaddus

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Bio-demographic diversity which refers to age and gender of members in a team, has been frequently identified to influence team innovation directly. As the theories expanded, biodemographic diversity was suggested to influence team innovation via psychosocial trait and interaction process. This study examines those suggestions, in which psychosocial trait and interaction process were operationalized as 'participation safety climate' and 'team reflexivity' respectively. The role of team reflexivity as a mediator to participation safety climate and team innovation was also assessed. Due to a small number of teams involved in the study, data were analyzed by using a PLS-graph. While the results show only gender is significantly related to the participation safety climate, which in turn influences team reflexivity and team innovation, there is no statistical evidence that team reflexivity mediates the impact of participation safety climate on team innovation.

Keywords: Bio-demographic diversity, participation safetyclimate, team innovation, team reflexivity

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Authors: Sadegh Papari, Mohammad Kazemeini, Moslem Fattahi

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In the present study, a heterogeneous and homogeneous gas flow dispersion model for simulation and optimisation of a large-scale catalytic slurry reactor for the direct synthesis of dimethyl ether (DME) from syngas and CO2, using a churn-turbulent regime was developed. In the heterogeneous gas flow model the gas phase was distributed into two bubble phases: small and large, however in the homogeneous one, the gas phase was distributed into only one large bubble phase. The results indicated that the heterogeneous gas flow model was in more agreement with experimental pilot plant data than the homogeneous one.

Keywords: Modelling, Slurry bubble column, Dimethyl ether synthesis, Homogeneous gas flow, Heterogeneous gas flow

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Authors: Rajeev Kaula

Abstract:

Business rules and data warehouse are concepts and technologies that impact a wide variety of organizational tasks. In general, each area has evolved independently, impacting application development and decision-making. Generating knowledge from data warehouse is a complex process. This paper outlines an approach to ease import of information and knowledge from a data warehouse star schema through an inference class of business rules. The paper utilizes the Oracle database for illustrating the working of the concepts. The star schema structure and the business rules are stored within a relational database. The approach is explained through a prototype in Oracle-s PL/SQL Server Pages.

Keywords: Business Rules, Data warehouse, PL/SQL ServerPages, Relational model, Web Application.

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Authors: I. Sahul Hamid, Abraham V. M.

Abstract:

A decomposition of a graph G is a collection ψ of subgraphs H1,H2, . . . , Hr of G such that every edge of G belongs to exactly one Hi. If each Hi is either an induced path or an induced cycle in G, then ψ is called an induced path decomposition of G. The minimum cardinality of an induced path decomposition of G is called the induced path decomposition number of G and is denoted by πi(G). In this paper we initiate a study of this parameter.

Keywords: Path decomposition, Induced path decomposition, Induced path decomposition number.

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Authors: Y. Atilgan Şengül

Abstract:

Health information technologies promise higher quality, safer care and much more for both patients and professionals. Despite their promise, they are costly to develop and difficult to implement. On the other hand, user acceptance and usage determine the success of implemented information technology in healthcare. This study provides a model to understand health professionals’ perception and expectation of health information technology. Extensive literature review has been conducted to determine the main factors to be measured. A questionnaire has been designed as a measurement model and submitted to the personnel of an in vitro fertilization clinic. The respondents’ degree of agreement according to five-point Likert scale was 72% for convenient access to data and 69.4% for the importance of data security. There was a significant difference in acceptance of electronic data storage for female respondents. Also, other significant differences between professions were obtained.

Keywords: Healthcare, health informatics, medical record system, questionnaire.

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Authors: Mária Stachová, Lukáš Sobíšek

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Data mining incorporates a group of statistical methods used to analyze a set of information, or a data set. It operates with models and algorithms, which are powerful tools with the great potential. They can help people to understand the patterns in certain chunk of information so it is obvious that the data mining tools have a wide area of applications. For example in the theoretical chemistry data mining tools can be used to predict moleculeproperties or improve computer-assisted drug design. Classification analysis is one of the major data mining methodologies. The aim of thecontribution is to create a classification model, which would be able to deal with a huge data set with high accuracy. For this purpose logistic regression, Bayesian logistic regression and random forest models were built using R software. TheBayesian logistic regression in Latent GOLD software was created as well. These classification methods belong to supervised learning methods. It was necessary to reduce data matrix dimension before construct models and thus the factor analysis (FA) was used. Those models were applied to predict the biological activity of molecules, potential new drug candidates.

Keywords: data mining, classification, drug design, QSAR

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