Formalization of Structural Constraints of Relationships in Model „Entity-Relationship”

The basic conceptions of the model „entity-relationship” as entities, relationships, structural constraints of the relationships (index cardinality, participation degree, and structural constraints of kind (min, max)) are considered and formalized in terms of relations theory. For the binary relations two operators (min and max) are introduced; structural constraints are determined in terms of the operators; the main theorem about compatibility of these operators’ values on the source relation and inversion to it is given here.

Development, validation and uncertainty analysis of quantitative structure and activity relationship models for Log P of disinfection by -products

Hydrophobicity as measured by Log P is an important molecular property related to toxicity and carcinogenicity. With increasing public health concerns for the effects of Disinfection By-Products (DBPs), there are considerable benefits in developing Quantitative Structure and Activity Relationship (QSAR) models capable of accurately predicting Log P. In this research, Log P values of 173 DBP compounds in 6 functional classes were used to develop QSAR models, by applying 3 molecular descriptors, namely, Energy of the Lowest Unoccupied Molecular Orbital (ELUMO), Number of Chlorine (NCl) and Number of Carbon (NC) by Multiple Linear Regression (MLR) analysis. The QSAR models developed were validated based on the Organization for Economic Co-operation and Development (OECD) principles. The model Applicability Domain (AD) and mechanistic interpretation were explored. Considering the very complex nature of DBPs, the established QSAR models performed very well with respect to goodness-of-fit, robustness and predictability. The predicted values of Log P of DBPs by the QSAR models were found to be significant with a correlation coefficient R2 from 81% to 98%. The Leverage Approach by Williams Plot was applied to detect and remove outliers, consequently increasing R 2 by approximately 2% to 13% for different DBP classes. The developed QSAR models were statistically validated for their predictive power by the Leave-One-Out (LOO) and Leave-Many-Out (LMO) cross validation methods. Finally, Monte Carlo simulation was used to assess the variations and inherent uncertainties in the QSAR models of Log P and determine the most influential parameters in connection with Log P prediction. The developed QSAR models in this dissertation will have a broad applicability domain because the research data set covered six out of eight common DBP classes, including halogenated alkane, halogenated alkene, halogenated aromatic, halogenated aldehyde, halogenated ketone, and halogenated carboxylic acid, which have been brought to the attention of regulatory agencies in recent years. Furthermore, the QSAR models are suitable to be used for prediction of similar DBP compounds within the same applicability domain. The selection and integration of various methodologies developed in this research may also benefit future research in similar fields.

Chlorine contribution to quantitative structure and activity relationship models of disinfection by -products' quantum chemical descriptors and toxicities

Quantitative Structure-Activity Relationship (QSAR) has been applied extensively in predicting toxicity of Disinfection By-Products (DBPs) in drinking water. Among many toxicological properties, acute and chronic toxicities of DBPs have been widely used in health risk assessment of DBPs. These toxicities are correlated with molecular properties, which are usually correlated with molecular descriptors. The primary goals of this thesis are: (1) to investigate the effects of molecular descriptors (e.g., chlorine number) on molecular properties such as energy of the lowest unoccupied molecular orbital (E LUMO) via QSAR modelling and analysis; (2) to validate the models by using internal and external cross-validation techniques; (3) to quantify the model uncertainties through Taylor and Monte Carlo Simulation. One of the very important ways to predict molecular properties such as ELUMO is using QSAR analysis. In this study, number of chlorine (NCl ) and number of carbon (NC) as well as energy of the highest occupied molecular orbital (EHOMO) are used as molecular descriptors. There are typically three approaches used in QSAR model development: (1) Linear or Multi-linear Regression (MLR); (2) Partial Least Squares (PLS); and (3) Principle Component Regression (PCR). In QSAR analysis, a very critical step is model validation after QSAR models are established and before applying them to toxicity prediction. The DBPs to be studied include five chemical classes: chlorinated alkanes, alkenes, and aromatics. In addition, validated QSARs are developed to describe the toxicity of selected groups (i.e., chloro-alkane and aromatic compounds with a nitro- or cyano group) of DBP chemicals to three types of organisms (e.g., Fish, T. pyriformis, and P.pyosphoreum) based on experimental toxicity data from the literature. The results show that: (1) QSAR models to predict molecular property built by MLR, PLS or PCR can be used either to select valid data points or to eliminate outliers; (2) The Leave-One-Out Cross-Validation procedure by itself is not enough to give a reliable representation of the predictive ability of the QSAR models, however, Leave-Many-Out/K-fold cross-validation and external validation can be applied together to achieve more reliable results; (3) E LUMO are shown to correlate highly with the NCl for several classes of DBPs; and (4) According to uncertainty analysis using Taylor method, the uncertainty of QSAR models is contributed mostly from NCl for all DBP classes.

Chlorine Contribution to Quantitative Structure and Activity Relationship Models of Disinfection By-Products' Quantum Chemical Descriptors and Toxicities

Quantitative Structure-Activity Relationship (QSAR) has been applied extensively in predicting toxicity of Disinfection By-Products (DBPs) in drinking water. Among many toxicological properties, acute and chronic toxicities of DBPs have been widely used in health risk assessment of DBPs. These toxicities are correlated with molecular properties, which are usually correlated with molecular descriptors. The primary goals of this thesis are: 1) to investigate the effects of molecular descriptors (e.g., chlorine number) on molecular properties such as energy of the lowest unoccupied molecular orbital (ELUMO) via QSAR modelling and analysis; 2) to validate the models by using internal and external cross-validation techniques; 3) to quantify the model uncertainties through Taylor and Monte Carlo Simulation. One of the very important ways to predict molecular properties such as ELUMO is using QSAR analysis. In this study, number of chlorine (NCl) and number of carbon (NC) as well as energy of the highest occupied molecular orbital (EHOMO) are used as molecular descriptors. There are typically three approaches used in QSAR model development: 1) Linear or Multi-linear Regression (MLR); 2) Partial Least Squares (PLS); and 3) Principle Component Regression (PCR). In QSAR analysis, a very critical step is model validation after QSAR models are established and before applying them to toxicity prediction. The DBPs to be studied include five chemical classes: chlorinated alkanes, alkenes, and aromatics. In addition, validated QSARs are developed to describe the toxicity of selected groups (i.e., chloro-alkane and aromatic compounds with a nitro- or cyano group) of DBP chemicals to three types of organisms (e.g., Fish, T. pyriformis, and P.pyosphoreum) based on experimental toxicity data from the literature. The results show that: 1) QSAR models to predict molecular property built by MLR, PLS or PCR can be used either to select valid data points or to eliminate outliers; 2) The Leave-One-Out Cross-Validation procedure by itself is not enough to give a reliable representation of the predictive ability of the QSAR models, however, Leave-Many-Out/K-fold cross-validation and external validation can be applied together to achieve more reliable results; 3) ELUMO are shown to correlate highly with the NCl for several classes of DBPs; and 4) According to uncertainty analysis using Taylor method, the uncertainty of QSAR models is contributed mostly from NCl for all DBP classes.

Research commentary: Information systems and conceptual modeling - A research agenda

Within the information systems field, the task of conceptual modeling involves building a representation of selected phenomena in some domain. High-quality conceptual-modeling work is important because it facilitates early detection and correction of system development errors. It also plays an increasingly important role in activities like business process reengineering and documentation of best-practice data and process models in enterprise resource planning systems. Yet little research has been undertaken on many aspects of conceptual modeling. In this paper, we propose a framework to motivate research that addresses the following fundamental question: How can we model the world to better facilitate our developing, implementing, using, and maintaining more valuable information systems? The framework comprises four elements: conceptual-modeling grammars, conceptual-modeling methods, conceptual-modeling scripts, and conceptual-modeling contexts. We provide examples of the types of research that have already been undertaken on each element and illustrate research opportunities that exist.

Ontological clarity and comprehension in health data models

Conceptual modeling forms an important part of systems analysis. If this is done incorrectly or incompletely, there can be serious implications for the resultant system, specifically in terms of rework and useability. One approach to improving the conceptual modelling process is to evaluate how well the model represents reality. Emergence of the Bunge-Wand-Weber (BWW) ontological model introduced a platform to classify and compare the grammar of conceptual modelling languages. This work applies the BWW theory to a real world example in the health arena. The general practice computing group data model was developed using the Barker Entity Relationship Modelling technique. We describe an experiment, grounded in ontological theory, which evaluates how well the GPCG data model is understood by domain experts. The results show that with the exception of the use of entities to represent events, the raw model is better understood by domain experts

Should optional properties be used in conceptual modelling? A theory and three empirical tests

An important feature of some conceptual modelling grammars is the features they provide to allow database designers to show real-world things may or may not possess a particular attribute or relationship. In the entity-relationship model, for example, the fact that a thing may not possess an attribute can be represented by using a special symbol to indicate that the attribute is optional. Similarly, the fact that a thing may or may not be involved in a relationship can be represented by showing the minimum cardinality of the relationship as zero. Whether these practices should be followed, however, is a contentious issue. An alternative approach is to eliminate optional attributes and relationships from conceptual schema diagrams by using subtypes that have only mandatory attributes and relationships. In this paper, we first present a theory that led us to predict that optional attributes and relationships should be used in conceptual schema diagrams only when users of the diagrams require a surface-level understanding of the domain being represented by the diagrams. When users require a deep-level understanding, however, optional attributes and relationships should not be used because they undermine users' abilities to grasp important domain semantics. We describe three experiments which we then undertook to test our predictions. The results of the experiments support our predictions.

Developing a meta model for the Bunge-Wand-Weber ontological constructs

At the core of the analysis task in the development process is information systems requirements modelling, Modelling of requirements has been occurring for many years and the techniques used have progressed from flowcharting through data flow diagrams and entity-relationship diagrams to object-oriented schemas today. Unfortunately, researchers have been able to give little theoretical guidance only to practitioners on which techniques to use and when. In an attempt to address this situation, Wand and Weber have developed a series of models based on the ontological theory of Mario Bunge-the Bunge-Wand-Weber (BWW) models. Two particular criticisms of the models have persisted however-the understandability of the constructs in the BWW models and the difficulty in applying the models to a modelling technique. This paper addresses these issues by presenting a meta model of the BWW constructs using a meta language that is familiar to many IS professionals, more specific than plain English text, but easier to understand than the set-theoretic language of the original BWW models. Such a meta model also facilitates the application of the BWW theory to other modelling techniques that have similar meta models defined. Moreover, this approach supports the identification of patterns of constructs that might be common across meta models for modelling techniques. Such findings are useful in extending and refining the BWW theory. (C) 2002 Elsevier Science Ltd. All rights reserved.

Plataforma web de informação automobilística

Esta dissertação enquadra-se no âmbito dos Sistemas de Informação, em concreto, no desenvolvimento de aplicações Web, como é o caso de um website. Com a utilização em larga escala dos meios tecnológicos tem-se verificado um crescimento exponencial dos mesmos, o que se traduz na facilidade com que podem ser encontradas na Internet diversos tipos de plataformas informáticas. Além disso, hoje em dia, uma grande parte das organizações possui o seu próprio sítio na Internet, onde procede à divulgação dos seus serviços e/ou produtos. Pretende-se com esta dissertação explorar estas novas tecnologias, nomeadamente, os diagramas UML - Unified Modeling Language e a concepção de bases de dados, e posteriormente desenvolver um website. Com o desenvolvimento deste website não se propõe a criação de uma nova tecnologia, mas o uso de diversas tecnologias em conjunto com recurso às ferramentas UML. Este encontra-se organizado em três fases principais: análise de requisitos, implementação e desenho das interfaces. Na análise de requisitos efectuou-se o levantamento dos objectivos propostos para o sistema e das necessidades/requisitos necessários à sua implementação, auxiliado essencialmente pelo Diagrama de Use Cases do sistema. Na fase de implementação foram elaborados os arquivos e directórios que formam a arquitectura lógica de acordo com os modelos descritos no Diagrama de Classes e no Diagrama de Entidade-Relação. Os requisitos identificados foram analisados e usados na composição das interfaces e sistema de navegação. Por fim, na fase de desenho das interfaces foram aperfeiçoadas as interfaces desenvolvidas, com base no conceito artístico e criativo do autor. Este aperfeiçoamento vai de encontro ao gosto pessoal e tem como objectivo elaborar uma interface que possa também agradar ao maior número possível de utilizadores. Este pode ser observado na maneira como se encontram distribuídas as ligações (links) entre páginas, nos títulos, nos cabeçalhos, nas cores e animações e no seu design em geral. Para o desenvolvimento do website foram utilizadas diferentes linguagens de programação, nomeadamente a HyperText Markup Language (HTML), a Page Hypertext Preprocessor (PHP) e Javascript. A HTML foi utilizada para a disposição de todo o conteúdo visível das páginas e para definição do layout das mesmas e a PHP para executar pequenos scripts que permitem interagir com as diferentes funcionalidades do site. A linguagem Javascript foi usada para definir o design das páginas e incluir alguns efeitos visuais nas mesmas. Para a construção das páginas que compõem o website foi utilizado o software Macromedia Dreamweaver, o que simplificou a sua implementação pela facilidade com que estas podem ser construídas. Para interacção com o sistema de gestão da base de dados, o MySQL, foi utilizada a aplicação phpMyAdmin, que simplifica o acesso à base de dados, permitindo definir, manipular e consultar os seus dados.

Verification Of The Standard Vector Data Model For Interoperability Of River-Geospatial Information

Recently, two international standard organizations, ISO and OGC, have done the work of standardization for GIS. Current standardization work for providing interoperability among GIS DB focuses on the design of open interfaces. But, this work has not considered procedures and methods for designing river geospatial data. Eventually, river geospatial data has its own model. When we share the data by open interface among heterogeneous GIS DB, differences between models result in the loss of information. In this study a plan was suggested both to respond to these changes in the information envirnment and to provide a future Smart River-based river information service by understanding the current state of river geospatial data model, improving, redesigning the database. Therefore, primary and foreign key, which can distinguish attribute information and entity linkages, were redefined to increase the usability. Database construction of attribute information and entity relationship diagram have been newly redefined to redesign linkages among tables from the perspective of a river standard database. In addition, this study was undertaken to expand the current supplier-oriented operating system to a demand-oriented operating system by establishing an efficient management of river-related information and a utilization system, capable of adapting to the changes of a river management paradigm.

Metodologia e diretrizes para desenvolvimento de um ambiente computacional para ensino a distância

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Theoretical models for the antitrypanosomal activity of thiosemicarbazone derivatives

Thiosemicarbazones are cruzain inhibitors which have been identified as potential antitrypanosomal agents. In this work, several molecular properties were calculated at the density functional theory (DFT)/B3LYP/6-311G* level for a set of 44 thiosemicarbazones. Unsupervised and supervised pattern recognition techniques (hierarchical cluster analysis, principal component analysis, kth-nearest neighbors, and soft independent modeling by class analogy) were used to obtain structureactivity relationship models, which are able to classify unknown compounds according to their activities. The chemometric analyses performed here revealed that 12 descriptors can be considered responsible for the discrimination between high and low activity compounds. Classification models were validated with an external test set, showing that predictive classifications were achieved with the selected variable set. The results obtained here are in good agreement with previous findings from the literature, suggesting that our models can be useful on further investigations on the molecular determinants for the antichagasic activity. (C) 2012 Wiley Periodicals, Inc.

De los registros a los objetos : Semántica y comportamiento de los documentos: el desafío de la Web 3.0

Se presenta un panorama y los interrogantes fundamentales de la etapa de la Web 3.0. Se analizan las características actuales de los sistemas bibliográficos estructurados con el modelo entidad-relación. Se definen los niveles conceptual, lógico y físico en los sistemas informáticos; consecuentemente se presentan las características de los FRBR y se obervan las relaciones entre obra y documento en el modelo conceptual FRBR. Se describen los FRBRoo como una interpretación con una lógica de objetos de los mismos requerimientos funcionales. Finalmente se plantean las tendencias a futuro, tales como pasar de las modelizaciones de entidad-relación a la de objetos, la explicitación con anotación semántica consistente, el mapeo de bases bibliográficas existentes y el desarrollo de ontologías para que los sistemas documentales se integren en la Web Semática

De los registros a los objetos : Semántica y comportamiento de los documentos: el desafío de la Web 3.0

Se presenta un panorama y los interrogantes fundamentales de la etapa de la Web 3.0. Se analizan las características actuales de los sistemas bibliográficos estructurados con el modelo entidad-relación. Se definen los niveles conceptual, lógico y físico en los sistemas informáticos; consecuentemente se presentan las características de los FRBR y se obervan las relaciones entre obra y documento en el modelo conceptual FRBR. Se describen los FRBRoo como una interpretación con una lógica de objetos de los mismos requerimientos funcionales. Finalmente se plantean las tendencias a futuro, tales como pasar de las modelizaciones de entidad-relación a la de objetos, la explicitación con anotación semántica consistente, el mapeo de bases bibliográficas existentes y el desarrollo de ontologías para que los sistemas documentales se integren en la Web Semática