Search results for: Rule Based Modeling

Authors: Rahele Hasani, Iraj Mehregan, Kambiz Larijani, Taher Nejadsattari, Romain Scalone

Abstract:

Essential oils of Heracleum persicum (Apiaceae) have been widely used from many years ago, but the difference of its properties among different populations have not been identified up to now. Hydrodistilation Clevenger type was used to obtaining the fruit essential oils of four populations of H. persicum from different localities in Iran, then they were characterized by GC-FID and GC-MS analyses. Some ecological factors were also measured. The oils of four populations were compared to determine the similarities and differences and the relationships between these factors and ecological factors. Based on the result, 18-32 different components were identified in four populations, while the percentage of the main components was higher in population with lower number of components. According to the statistical analyses of chemical components and ecological factors, it can be concluded that some ecological factors such as altitude, less humidity, high difference between day and night temperature and salty soil would lead to lower number of components in essential oil, whereas they consist the higher percentage.

Keywords: Chemotaxonomy, Persian hogweed, ecological factors, Apiaceae.

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Authors: S. Kannimuthu, K. Premalatha

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This paper investigates a new data mining capability that entails mining of High Utility Itemsets (HUI) in a distributed environment. Existing research in data mining deals with only presence or absence of an items and do not consider the semantic measures like weight or cost of the items. Thus, HUI mining algorithm has evolved. HUI mining is the one kind of utility mining concept, aims to identify itemsets whose utility satisfies a given threshold. Although, the approach of mining HUIs in a distributed environment and mining of the same from XML data have not explored yet. In this work, a novel approach is proposed to mine HUIs from the XML based data in a distributed environment. This work utilizes Service Oriented Computing (SOC) paradigm which provides Knowledge as a Service (KaaS). The interesting patterns are provided via the web services with the help of knowledge server to answer the queries of the consumers. The performance of the approach is evaluated on various databases using execution time and memory consumption.

Keywords: Data mining, Knowledge as a Service, service oriented computing, utility mining.

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Authors: Abigail Qian Zhou

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In today's China, the well-educated middle class, with stable jobs and above-average income, are the driving force behind its Internet society. Through the analysis of data from the 2015 Chinese General Social Survey and 50 interviewees, this study investigates the current situation of this group’s specific internet usage. The findings of this study demonstrate that daily life among the members of this socioeconomic group is closely tied to the Internet. For Chinese middle class, the Internet is used to socialize and entertain self and others. It is also used to search for and share information as well as to build their identities. The empirical results of this study will provide a reference, supported by factual data, for enterprises seeking to target the Chinese middle class through online marketing efforts.

Keywords: China, internet use, middle class, network behavior, online marketing.

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Authors: P.Cordero, R.Poler, R.Sanchis

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The environmental impacts caused by the current production and consumption models, together with the impact that the current economic crisis, bring necessary changes in the European industry toward new business models based on sustainability issues that could allow them to innovate and improve their competitiveness. This paper analyzes the key environmental issues and the current and future market trends in one of the most important industrial sectors in Spain, the furniture sector. It also proposes new decision support tools -diagnostic kit, roadmap and guidelines- to guide companies to implement sustainability criteria into their organizations, including eco-design strategies and other economical and social strategies in accordance with the sustainability definition, and other available tools such as eco-labels, environmental management systems, etc., and to use and combine them to obtain the results the company expects to help improve its competitiveness.

Keywords: Furniture sector, eco-design, sustainability, economical crisis, market trends, roadmap

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Authors: Jackson H. W. Chang, Jedol Dayou, Justin Sentian

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Long terms variation of solar insolation had been widely studied. However, its parallel observations in short time scale is rather lacking. This paper aims to investigate the short time scale evolution of solar radiation spectrum (UV, PAR, and NIR bands) due to atmospheric aerosols and water vapors. A total of 25 days of global and diffused solar spectrum ranges from air mass 2 to 6 were collected using ground-based spectrometer with shadowband technique. The result shows that variation of solar radiation is the least in UV fraction, followed by PAR and the most in NIR. Broader variations in PAR and NIR are associated with the short time scale fluctuations of aerosol and water vapors. The corresponding daily evolution of UV, PAR, and NIR fractions implies that aerosol and water vapors variation could also be responsible for the deviation pattern in the Langley-plot analysis.

Keywords: Aerosol, short time scale variation, solar radiation, water vapor.

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Authors: F. Demir

Abstract:

Strategic Management is highly critical for all types of organizations. This paper examines maturity level of strategic management practices of public and private sector organizations in Turkey, and presents a conceptual model for assessing the maturity of strategic management in any organization. This research focuses on R&D intensive organizations (RDO) because it is claimed that such organizations are more innovative and innovation is a critical part of the model. The Strategic management maturity model (S-3M) is basically composed of six maturity levels with five different dimensions. Based on 63 organizations, the findings reveal that the average maturity of all organizations in the sample group is three out of five. It corresponds to the stage of ‘performed’. Results simply show that the majority of organizations from various industries and sectors implement strategic management activities; however, they experience multiple challenges to optimize strategic management processes and integrate organizational components with business strategies. Briefly, they struggle to become an innovative organization.

Keywords: Strategic management, innovation, developing countries, research and development.

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Authors: Dae-Hee Son, Seung-Hwa Kang, Sang-Hee Kang, Soon-Ryul Nam

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Wind farms usually produce power irregularly, due to  unpredictable change of wind speed. Accordingly, we should  determine the penetration limit of wind power to consider stability of  power system and build a facility to control the wind power. The  operational limit of wind power is determined as the minimum  between the technical limit and the dynamic limit of wind power. The  technical limit is calculated by the number of generators and the  dynamic limit is calculated by the constraint of frequency variation  when a wind farm is disconnected suddenly. According to the  determined operational limit of wind power, pitch angles of wind  generators are controlled. PSS/E simulation results show that the pitch  angles were correctly controlled when wind speeds are changed in  addition to loads.

Keywords: Pitch Angle, Dynamic limit, Operational limit, Technical limit.

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Authors: A.C. Duarte, C.I.L. Justino, K. Duarte, A.C. Freitas, R. Pereira, P. Chaves, P. Bettencourt, S. Cardoso, T.A.P. Rocha-Santos

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This paper aims at overviewing the topics of a research project (CARDIOSENSOR) on the field of health sciences (biomaterials and biomedical engineering). The project has focused on the development of a nanosensor for the assessment of the risk of cardiovascular diseases by the monitoring of C-reactive protein (CRP), which has been currently considered as the best validated inflammatory biomarker associated to cardiovascular diseases. The project involves tasks such as: 1) the development of sensor devices based on field effect transistors (FET): assembly, optimization and validation; 2) application of sensors to the detection of CRP in standard solutions and comparison with enzyme-linked immunosorbent assay (ELISA); and 3) application of sensors to real samples such as blood and saliva and evaluation of their ability to predict the risk of cardiovascular disease.

Keywords: Carbon nanotubes field effect transistors, cardiovascular diseases, C-reactive protein, sensor.

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Authors: Q. Niu, X. H. Zhou, W. Liu

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The cooling channels of injection mould play a crucial role in determining the productivity of moulding process and the product quality. It’s not a simple task to design high quality cooling channels. In this paper, an intelligent cooling channels design system including automatic layout of cooling channels, interference checking and assembly of accessories is studied. Automatic layout of cooling channels using genetic algorithm is analyzed. Through integrating experience criteria of designing cooling channels, considering the factors such as the mould temperature and interference checking, the automatic layout of cooling channels is implemented. The method of checking interference based on distance constraint algorithm and the function of automatic and continuous assembly of accessories are developed and integrated into the system. Case studies demonstrate the feasibility and practicality of the intelligent design system.

Keywords: Injection mould, cooling channel, automatic layout, interference checking.

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Authors: Jaqueline M. R. Vieira

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Different strategies and tools are available at the oil and gas industry for detecting and analyzing tension and possible fractures in borehole walls. Most of these techniques are based on manual observation of the captured borehole images. While this strategy may be possible and convenient with small images and few data, it may become difficult and suitable to errors when big databases of images must be treated. While the patterns may differ among the image area, depending on many characteristics (drilling strategy, rock components, rock strength, etc.). In this work we propose the inclusion of data-mining classification strategies in order to create a knowledge database of the segmented curves. These classifiers allow that, after some time using and manually pointing parts of borehole images that correspond to tension regions and breakout areas, the system will indicate and suggest automatically new candidate regions, with higher accuracy. We suggest the use of different classifiers methods, in order to achieve different knowledge dataset configurations.

Keywords: Brazil, classifiers, data-mining, Image Segmentation, oil well visualization, classifiers.

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Authors: Salvatore Marra, Francesco C. Morabito

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In this paper we present an efficient approach for the prediction of two sunspot-related time series, namely the Yearly Sunspot Number and the IR5 Index, that are commonly used for monitoring solar activity. The method is based on exploiting partially recurrent Elman networks and it can be divided into three main steps: the first one consists in a “de-rectification" of the time series under study in order to obtain a new time series whose appearance, similar to a sum of sinusoids, can be modelled by our neural networks much better than the original dataset. After that, we normalize the derectified data so that they have zero mean and unity standard deviation and, finally, train an Elman network with only one input, a recurrent hidden layer and one output using a back-propagation algorithm with variable learning rate and momentum. The achieved results have shown the efficiency of this approach that, although very simple, can perform better than most of the existing solar activity forecasting methods.

Keywords: Elman neural networks, sunspot, solar activity, time series prediction.

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Authors: Anne M. Sørebø

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In this paper we investigate how wide-ranging organizational support and the more specific form of support, namely management support, may influence on tourism workers satisfaction with a cash transaction system. The IS continuance theory, proposed by Bhattacherjee in 2001, is utilized as a theoretical framework. This implies that both perceived usefulness and ease of use is included in the research model, in addition to organizational and management support. The sample consists of 500 workers from 10 cruise and tourist ferries in Scandinavia that use a cash transaction system to perform their work tasks. Using structural equation modelling, results indicate that organizational support and ease of use perceptions is critical for the users- level of satisfaction with the cash transaction system.The findings have implications for business managers and IS practitioners that want to increase the quality of IT-based business processes within the tourism industry.

Keywords: ease of use, IS continuance, organizational support, tourism industry, user satisfaction.

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Authors: Poramate Manoonpong, Frank Pasemann, Florentin Wörgötter

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This paper describes reactive neural control used to generate phototaxis and obstacle avoidance behavior of walking machines. It utilizes discrete-time neurodynamics and consists of two main neural modules: neural preprocessing and modular neural control. The neural preprocessing network acts as a sensory fusion unit. It filters sensory noise and shapes sensory data to drive the corresponding reactive behavior. On the other hand, modular neural control based on a central pattern generator is applied for locomotion of walking machines. It coordinates leg movements and can generate omnidirectional walking. As a result, through a sensorimotor loop this reactive neural controller enables the machines to explore a dynamic environment by avoiding obstacles, turn toward a light source, and then stop near to it.

Keywords: Recurrent neural networks, Walking robots, Modular neural control, Phototaxis, Obstacle avoidance behavior.

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Authors: Y. Fathi, B. Karimi, S. M. J. Mirzapour Al-e-Hashem

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Cross-docking includes receiving products supplied by a set of suppliers, unloading them from inbound trucks (ITs) at strip doors, consolidating and handling these products to stack doors based on their destinations, loading them into outbound trucks (OTs); then, delivering these products to customers. An effective assignment of the trucks to the doors would enhance the advantages of the cross-docking (e.g. reduction of the handling costs). This paper addresses the truck-to-door assignment problem in a cross-dock in which assignment of the ITs to the strip doors as well as assignment of the OTs to the stacks doors is determined so that total material handling cost in the cross-dock is minimized. Capacity constraints are applied for the ITs, OTs, strip doors, and stack doors. We develop a Quadratic Programming (QP) to formulate the problem. To solve it, the model is coded in LINGO software to specify the best assignment of the trucks to the doors.

Keywords: Cross-docking, truck-to-door assignment, supply chain, quadratic programming.

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Authors: R. Kiruthika, T. Shanmuganantham

Abstract:

A shaped single feed microstrip antenna is realized for C-Band and X-Band applications. The frequency range of C-band and X-band varies from 4 to 8 Gigahertz and 8 to 12 Gigahertz. The antenna operates under three frequency bands, one under C band and two under X-band applications. Defect on the ground called DGS (Defected Ground Structure) is made to enhance the distinctiveness of the antenna parameters. The design consists of DGS provided to improve the antenna performance. The substrate material used is of the Flame Retardant grade-4 (FR4) epoxy having high mechanical and electrical strength. The design and analysis was done using the FEM (Finite Element Method) based Ansoft HFSS (High Frequency Structural Simulator) Version 12. For the resonant frequencies of 5.21, 9.17 and 10.45, a value of reflection coefficient obtained is of -39.0, -16.0 and -30.7 dB respectively. Other constraints of antenna such as bandwidth, gain, directivity and Voltage Standing Wave Ratio (VSWR) are also conferred.

Keywords: Flame retardant-4 epoxy, finite element method, return loss, directivity.

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Authors: Bernd Scholz-Reiter, Christian Toonen, Jan Topi Tervo, Dennis Lappe

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Time series analysis often requires data that represents the evolution of an observed variable in equidistant time steps. In order to collect this data sampling is applied. While continuous signals may be sampled, analyzed and reconstructed applying Shannon-s sampling theorem, time-discrete signals have to be dealt with differently. In this article we consider the discrete-event simulation (DES) of job-shop-systems and study the effects of different sampling rates on data quality regarding completeness and accuracy of reconstructed inventory evolutions. At this we discuss deterministic as well as non-deterministic behavior of system variables. Error curves are deployed to illustrate and discuss the sampling rate-s impact and to derive recommendations for its wellfounded choice.

Keywords: discrete-event simulation, job-shop-system, sampling rate.

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Authors: Gabriele Bedon, Marco Raciti Castelli, Ernesto Benini

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A dynamic stall-corrected Blade Element-Momentum algorithm based on a hybrid polar is validated through the comparison with Sandia experimental measurements on a 5-m diameter wind turbine of Troposkien shape. Different dynamic stall models are evaluated. The numerical predictions obtained using the extended aerodynamic coefficients provided by both Sheldal and Klimas and Raciti Castelli et al. are compared to experimental data, determining the potential of the hybrid database for the numerical prediction of vertical-axis wind turbine performances.

Keywords: Darrieus wind turbine, Blade Element-Momentum Theory, extended airfoil database, hybrid database, Sandia 5-m wind turbine.

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Authors: Georgi Kalandadze

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For studying the development of world civilizations, textual sources that have undergone textological and worldview changes are of great importance. The paper will discuss the collection of the XVIII century "The Golden Spring", compiled by Gabriel Mtsire, which includes texts of John Chrysostom. The teachings of John Chrysostom of the 4th century were translated into Georgian in the 10th-11th centuries by Euthymes of Athos. These texts correspond to the requirements of the Georgian society of the 10th-11th centuries. In the 18th century, Gabriel Mtsire collected and edited these texts to make them more understandable to his modern readers. In the 20th century, these texts were again adapted. Thus, the present study provides an opportunity to evaluate and outline the linguistic and content transformation process of the same work over 16 centuries.

Keywords: Gabriel Mtsire, John Chrysostom, Euthymius the Athonite, The Golden Spring.

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Authors: Jason Sheng-Hong Tsai, Faezeh Ebrahimzadeh, Min-Ching Chung, Shu-Mei Guo, Leang-San Shieh, Tzong-Jiy Tsai, Li Wang

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In this paper, we first construct a new state and disturbance estimator using discrete-time proportional plus integral observer to estimate the system state and the unknown external disturbance for the discrete-time system with an input-to-output direct-feedthrough term. Then, the generalized optimal linear quadratic digital tracker design is applied to construct a proportional plus integral observer-based tracker for the system with an unknown external disturbance to have a desired tracking performance. Finally, a numerical simulation is given to demonstrate the effectiveness of the new application of our proposed approach.

Keywords: Optimal linear quadratic tracker, proportional plus integral observer, state estimator, disturbance estimator.

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Authors: Tomáš Ludík, Josef Navrátil

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Managing the emergency situations at the Emergency Staff requires a high co-operation between its members and their fast decision making. For these purpose it is necessary to prepare Emergency Staff members adequately. The aim of this paper is to describe the development of information support that focuses to emergency staff processes and effective decisions. The information support is based on the principles of process management, and Process Framework for Emergency Management was used during the development. The output is the information system that allows users to simulate an emergency situation, including effective decision making. The system also evaluates the progress of the emergency processes solving by quantitative and qualitative indicators. By using the simulator, a higher quality education of specialists can be achieved. Therefore, negative impacts resulting from arising emergency situations can be directly reduced.

Keywords: Information Support for Emergency Staff, Effective Decisions, Process Framework, Simulation of Emergency Processes, System Development.

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Authors: H. Unger, H. Coltzau

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In Peer-to-Peer service networks, where peers offer any kind of publicly available services or applications, intuitive navigation through all services in the network becomes more difficult as the number of services increases. In this article, a concept is discussed that enables users to intuitively browse and use large scale P2P service networks. The concept extends the idea of creating virtual 3D-environments solely based on Peer-to-Peer technologies. Aside from browsing, users shall have the possibility to emphasize services of interest using their own semantic criteria. The appearance of the virtual world shall intuitively reflect network properties that may be of interest for the user. Additionally, the concept comprises options for load- and traffic-balancing. In this article, the requirements concerning the underlying infrastructure and the graphical user interface are defined. First impressions of the appearance of future systems are presented and the next steps towards a prototypical implementation are discussed.

Keywords: Internet Operating System, Peer-To-Peer, Service Exploration

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Authors: Sunusi N., Kresna A. J., Islamiyati A., Raupong

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Hazard rate estimation is one of the important topics in forecasting earthquake occurrence. Forecasting earthquake occurrence is a part of the statistical seismology where the main subject is the point process. Generally, earthquake hazard rate is estimated based on the point process likelihood equation called the Hazard Rate Likelihood of Point Process (HRLPP). In this research, we have developed estimation method, that is hazard rate single decrement HRSD. This method was adapted from estimation method in actuarial studies. Here, one individual associated with an earthquake with inter event time is exponentially distributed. The information of epicenter and time of earthquake occurrence are used to estimate hazard rate. At the end, a case study of earthquake hazard rate will be given. Furthermore, we compare the hazard rate between HRLPP and HRSD method.

Keywords: Earthquake forecast, Hazard Rate, Likelihood point process, Point process.

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Authors: Jaipong Kasemsuwan

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A numerical solution of the initial boundary value problem of the suspended string vibrating equation with the particular nonlinear damping term based on the finite difference scheme is presented in this paper. The investigation of how the second and third power terms of the nonlinear term affect the vibration characteristic. We compare the vibration amplitude as a result of the third power nonlinear damping with the second power obtained from previous report provided that the same initial shape and initial velocities are assumed. The comparison results show that the vibration amplitude is inversely proportional to the coefficient of the damping term for the third power nonlinear damping case, while the vibration amplitude is proportional to the coefficient of the damping term in the second power nonlinear damping case.

Keywords: Finite-difference method, the nonlinear damped equation, the numerical simulation, the suspended string equation

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Authors: Asim Kumar Pal, Debabrata Nath, Sumit Chakraborty

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This paper presents an economic game for sybil detection in a distributed computing environment. Cost parameters reflecting impacts of different sybil attacks are introduced in the sybil detection game. The optimal strategies for this game in which both sybil and non-sybil identities are expected to participate are devised. A cost sharing economic mechanism called Discriminatory Rewarding Mechanism for Sybil Detection is proposed based on this game. A detective accepts a security deposit from each active agent, negotiates with the agents and offers rewards to the sybils if the latter disclose their identity. The basic objective of the detective is to determine the optimum reward amount for each sybil which will encourage the maximum possible number of sybils to reveal themselves. Maintaining privacy is an important issue for the mechanism since the participants involved in the negotiation are generally reluctant to share their private information. The mechanism has been applied to Tor by introducing a reputation scoring function.

Keywords: Game theory, Incentive mechanism, Reputation, Sybil Attack

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Authors: Hairuzila Idrus, Zullina Hussain Shaari, Razol Mahari Mohd Ali

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Peer review is an activity where students review their classmates- writing and then evaluate the content, development, unity and organization. Studies have shown that peer review activities benefit both the reviewer and the writer in developing their reading and writing skills. Furthermore, peer review activities may also enhance students- soft skills. This study was conducted to find out the benefits of peer review activity in a technical writing class based on engineering students- perceptions. The study also highlights how these benefits could improve the students- soft skills. A set of questionnaire was given to 200 undergraduate students of a technical writing course. The results of the study indicate that the activity could help improve their critical thinking skills, written and oral communication skills, as well as team work. This paper further discusses how the implications of these benefits could help enhance students- soft skills.

Keywords: Peer review, soft skills, technical writing.

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Authors: A. Biran, P. Sobhe Bidari, A. Almazroe V. Lakshminarayanan, K. Raahemifar

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Diabetic Retinopathy (DR) is a severe retinal disease which is caused by diabetes mellitus. It leads to blindness when it progress to proliferative level. Early indications of DR are the appearance of microaneurysms, hemorrhages and hard exudates. In this paper, an automatic algorithm for detection of DR has been proposed. The algorithm is based on combination of several image processing techniques including Circular Hough Transform (CHT), Contrast Limited Adaptive Histogram Equalization (CLAHE), Gabor filter and thresholding. Also, Support Vector Machine (SVM) Classifier is used to classify retinal images to normal or abnormal cases including non-proliferative or proliferative DR. The proposed method has been tested on images selected from Structured Analysis of the Retinal (STARE) database using MATLAB code. The method is perfectly able to detect DR. The sensitivity specificity and accuracy of this approach are 90%, 87.5%, and 91.4% respectively.

Keywords: Diabetic retinopathy, fundus images, STARE, Gabor filter, SVM.

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Authors: Junaid Rashid, Waqar Mehmood, Muhammad Wasif Nisar

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This survey paper shows the recent state of model comparison as it’s applies to Model Driven engineering. In Model Driven Engineering to calculate the difference between the models is a very important and challenging task. There are number of tasks involved in model differencing that firstly starts with identifying and matching the elements of the model. In this paper, we discuss how model matching is accomplished, the strategies, techniques and the types of the model. We also discuss the future direction. We found out that many of the latest model comparison strategies are geared near enabling Meta model and similarity based matching. Therefore model versioning is the most dominant application of the model comparison. Recently to work on comparison for versioning has begun to deteriorate, giving way to different applications. Ultimately there is wide change among the tools in the measure of client exertion needed to perform model comparisons, as some require more push to encourage more sweeping statement and expressive force.

Keywords: Model comparison, model clone detection, model versioning, EMF Model, model diff.

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Authors: Latha Parthiban, R. Subramanian

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Heart disease (HD) is a major cause of morbidity and mortality in the modern society. Medical diagnosis is an important but complicated task that should be performed accurately and efficiently and its automation would be very useful. All doctors are unfortunately not equally skilled in every sub specialty and they are in many places a scarce resource. A system for automated medical diagnosis would enhance medical care and reduce costs. In this paper, a new approach based on coactive neuro-fuzzy inference system (CANFIS) was presented for prediction of heart disease. The proposed CANFIS model combined the neural network adaptive capabilities and the fuzzy logic qualitative approach which is then integrated with genetic algorithm to diagnose the presence of the disease. The performances of the CANFIS model were evaluated in terms of training performances and classification accuracies and the results showed that the proposed CANFIS model has great potential in predicting the heart disease.

Keywords: CANFIS, genetic algorithms, heart disease, membership function.

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Authors: W. I. Wan Rosli, A. R. Nurhanan, M. A. Solihah, S. S. J. Mohsin

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The proximate composition, physical traits and sensory properties of beef and chicken patties incorporated with various level of dried cornsilk (Maydis stigma) were studied. The beef and chicken patties were formulated with either 2%, 4% or 6% of cornsilk. Both cooked beef and chicken patties incorporated with 6% cornsilk recorded the highest protein concentration at 23.3% and 28.42%, respectively. Both cooked beef and chicken patties containing 6% cornsilk significantly recorded the lowest concentration of fat at 11.4% and 14.60%, respectively. Beef and chicken patties formulated with 6% cornsilk recorded the highest cooking yield at 80.13% and 83.03% compared to other treatments. The inclusion of cornsilk did not change the sensory properties and consumer acceptability of cornsilk-based beef and chicken patties. Cornsilk fibre has been effective in improving cooking yield, moisture and fat retention of beef and chicken patties

Keywords: cornsilk, beef and chicken patty, proximatecomposition, sensory evaluation.

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Authors: T. Zergoug, S.H. Abaidia, A. Nedjar, M. Y. Mokeddem

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Physical properties of uranium dinitride (UN2) were investigated in detail using first principle calculations based on density functional theory (DFT). To study the strong correlation effects due to 5f uranium valence electrons, the on-site coulomb interaction correction U via the Hubbard-like term (DFT+U) was employed. The UN2 structural, mechanical and thermodynamic properties were calculated within DFT and Various U of DFT+U approach. The Perdew–Burke–Ernzerhof (PBE.5.2) version of the generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) pseudo potentials. A comparative study shows that results are improved by using the Hubbard formalism for a certain U value correction like the structural parameter. For some physical properties the variation versus Hubbard-U is strong like Young modulus but for others it is weakly noticeable such as bulk modulus. We noticed also that from U=7.5 eV, elastic results don’t agree with the cubic cell because of the C44 values which turn out to be negative.

Keywords: Ab initio, bulk modulus, DFT, DFT + U.

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