Identificação de substâncias em análise toxicológica sistemática utilizando um sistema informatizado para cálculo de parâmetros cromatográficos e busca em bases de dados

In spite of the availability of large databases of chromatographic data on several standardized systems, one major task in systematic toxicological analysis remains, namely how to handle the experimental data and retrieve data from the large available databases in a meaningful and productive way. To achieve this purpose, our group proposed an Internet-based tool using previously published STA databases, which interlaboratorial reproducibility tests have already evaluated. The developed software has the capability to calculate corrected chromatographic parameters, after the input of data obtained with standard mixtures of calibrators, and search the databases, currently incorporating TLC, color reactions, GC and HPLC data. At the end of the process, a list with candidate substances and their similarity indexes is presented.

Learning from Ambiguity

There are many learning problems for which the examples given by the teacher are ambiguously labeled. In this thesis, we will examine one framework of learning from ambiguous examples known as Multiple-Instance learning. Each example is a bag, consisting of any number of instances. A bag is labeled negative if all instances in it are negative. A bag is labeled positive if at least one instance in it is positive. Because the instances themselves are not labeled, each positive bag is an ambiguous example. We would like to learn a concept which will correctly classify unseen bags. We have developed a measure called Diverse Density and algorithms for learning from multiple-instance examples. We have applied these techniques to problems in drug design, stock prediction, and image database retrieval. These serve as examples of how to translate the ambiguity in the application domain into bags, as well as successful examples of applying Diverse Density techniques.

Medicalgenomics.org : an open source database and retrieval system for biomedical analysis

Die Molekularbiologie von Menschen ist ein hochkomplexes und vielfältiges Themengebiet, in dem in vielen Bereichen geforscht wird. Der Fokus liegt hier insbesondere auf den Bereichen der Genomik, Proteomik, Transkriptomik und Metabolomik, und Jahre der Forschung haben große Mengen an wertvollen Daten zusammengetragen. Diese Ansammlung wächst stetig und auch für die Zukunft ist keine Stagnation absehbar. Mittlerweile aber hat diese permanente Informationsflut wertvolles Wissen in unüberschaubaren, digitalen Datenbergen begraben und das Sammeln von forschungsspezifischen und zuverlässigen Informationen zu einer großen Herausforderung werden lassen. Die in dieser Dissertation präsentierte Arbeit hat ein umfassendes Kompendium von humanen Geweben für biomedizinische Analysen generiert. Es trägt den Namen medicalgenomics.org und hat diverse biomedizinische Probleme auf der Suche nach spezifischem Wissen in zahlreichen Datenbanken gelöst. Das Kompendium ist das erste seiner Art und sein gewonnenes Wissen wird Wissenschaftlern helfen, einen besseren systematischen Überblick über spezifische Gene oder funktionaler Profile, mit Sicht auf Regulation sowie pathologische und physiologische Bedingungen, zu bekommen. Darüber hinaus ermöglichen verschiedene Abfragemethoden eine effiziente Analyse von signalgebenden Ereignissen, metabolischen Stoffwechselwegen sowie das Studieren der Gene auf der Expressionsebene. Die gesamte Vielfalt dieser Abfrageoptionen ermöglicht den Wissenschaftlern hoch spezialisierte, genetische Straßenkarten zu erstellen, mit deren Hilfe zukünftige Experimente genauer geplant werden können. Infolgedessen können wertvolle Ressourcen und Zeit eingespart werden, bei steigenden Erfolgsaussichten. Des Weiteren kann das umfassende Wissen des Kompendiums genutzt werden, um biomedizinische Hypothesen zu generieren und zu überprüfen.

The CoastColour Round Robin datasets: a database to evaluate the performance of algorithms for the retrieval of water quality parameters in coastal waters

The CoastColour project Round Robin (CCRR) project (http://www.coastcolour.org) funded by the European Space Agency (ESA) was designed to bring together a variety of reference datasets and to use these to test algorithms and assess their accuracy for retrieving water quality parameters. This information was then developed to help end-users of remote sensing products to select the most accurate algorithms for their coastal region. To facilitate this, an inter-comparison of the performance of algorithms for the retrieval of in-water properties over coastal waters was carried out. The comparison used three types of datasets on which ocean colour algorithms were tested. The description and comparison of the three datasets are the focus of this paper, and include the Medium Resolution Imaging Spectrometer (MERIS) Level 2 match-ups, in situ reflectance measurements and data generated by a radiative transfer model (HydroLight). The datasets mainly consisted of 6,484 marine reflectance associated with various geometrical (sensor viewing and solar angles) and sky conditions and water constituents: Total Suspended Matter (TSM) and Chlorophyll-a (CHL) concentrations, and the absorption of Coloured Dissolved Organic Matter (CDOM). Inherent optical properties were also provided in the simulated datasets (5,000 simulations) and from 3,054 match-up locations. The distributions of reflectance at selected MERIS bands and band ratios, CHL and TSM as a function of reflectance, from the three datasets are compared. Match-up and in situ sites where deviations occur are identified. The distribution of the three reflectance datasets are also compared to the simulated and in situ reflectances used previously by the International Ocean Colour Coordinating Group (IOCCG, 2006) for algorithm testing, showing a clear extension of the CCRR data which covers more turbid waters.

The Arabidopsis Information Resource (TAIR): a comprehensive database and web-based information retrieval, analysis, and visualization system for a model plant

Arabidopsis thaliana, a small annual plant belonging to the mustard family, is the subject of study by an estimated 7000 researchers around the world. In addition to the large body of genetic, physiological and biochemical data gathered for this plant, it will be the first higher plant genome to be completely sequenced, with completion expected at the end of the year 2000. The sequencing effort has been coordinated by an international collaboration, the Arabidopsis Genome Initiative (AGI). The rationale for intensive investigation of Arabidopsis is that it is an excellent model for higher plants. In order to maximize use of the knowledge gained about this plant, there is a need for a comprehensive database and information retrieval and analysis system that will provide user-friendly access to Arabidopsis information. This paper describes the initial steps we have taken toward realizing these goals in a project called The Arabidopsis Information Resource (TAIR) (www.arabidopsis.org).

Efficient update and retrieval of objects in a multiresolution geospatial database

Many emerging applications benefit from the extraction of geospatial data specified at different resolutions for viewing purposes. Data must also be topologically accurate and up-to-date as it often represents real-world changing phenomena. Current multiresolution schemes use complex opaque data types, which limit the capacity for in-database object manipulation. By using z-values and B+trees to support multiresolution retrieval, objects are fragmented in such a way that updates to objects or object parts are executed using standard SQL (Structured Query Language) statements as opposed to procedural functions. Our approach is compared to a current model, using complex data types indexed under a 3D (three-dimensional) R-tree, and shows better performance for retrieval over realistic window sizes and data loads. Updates with the R-tree are slower and preclude the feasibility of its use in time-critical applications whereas, predictably, projecting the issue to a one-dimensional index allows constant updates using z-values to be implemented more efficiently.

A multimedia indexing and retrieval framework for multimedia database systems

The main challenges of multimedia data retrieval lie in the effective mapping between low-level features and high-level concepts, and in the individual users' subjective perceptions of multimedia content. ^ The objectives of this dissertation are to develop an integrated multimedia indexing and retrieval framework with the aim to bridge the gap between semantic concepts and low-level features. To achieve this goal, a set of core techniques have been developed, including image segmentation, content-based image retrieval, object tracking, video indexing, and video event detection. These core techniques are integrated in a systematic way to enable the semantic search for images/videos, and can be tailored to solve the problems in other multimedia related domains. In image retrieval, two new methods of bridging the semantic gap are proposed: (1) for general content-based image retrieval, a stochastic mechanism is utilized to enable the long-term learning of high-level concepts from a set of training data, such as user access frequencies and access patterns of images. (2) In addition to whole-image retrieval, a novel multiple instance learning framework is proposed for object-based image retrieval, by which a user is allowed to more effectively search for images that contain multiple objects of interest. An enhanced image segmentation algorithm is developed to extract the object information from images. This segmentation algorithm is further used in video indexing and retrieval, by which a robust video shot/scene segmentation method is developed based on low-level visual feature comparison, object tracking, and audio analysis. Based on shot boundaries, a novel data mining framework is further proposed to detect events in soccer videos, while fully utilizing the multi-modality features and object information obtained through video shot/scene detection. ^ Another contribution of this dissertation is the potential of the above techniques to be tailored and applied to other multimedia applications. This is demonstrated by their utilization in traffic video surveillance applications. The enhanced image segmentation algorithm, coupled with an adaptive background learning algorithm, improves the performance of vehicle identification. A sophisticated object tracking algorithm is proposed to track individual vehicles, while the spatial and temporal relationships of vehicle objects are modeled by an abstract semantic model. ^

Knowledge assisted data management and retrieval in multimedia database systems

With the proliferation of multimedia data and ever-growing requests for multimedia applications, there is an increasing need for efficient and effective indexing, storage and retrieval of multimedia data, such as graphics, images, animation, video, audio and text. Due to the special characteristics of the multimedia data, the Multimedia Database management Systems (MMDBMSs) have emerged and attracted great research attention in recent years. Though much research effort has been devoted to this area, it is still far from maturity and there exist many open issues. In this dissertation, with the focus of addressing three of the essential challenges in developing the MMDBMS, namely, semantic gap, perception subjectivity and data organization, a systematic and integrated framework is proposed with video database and image database serving as the testbed. In particular, the framework addresses these challenges separately yet coherently from three main aspects of a MMDBMS: multimedia data representation, indexing and retrieval. In terms of multimedia data representation, the key to address the semantic gap issue is to intelligently and automatically model the mid-level representation and/or semi-semantic descriptors besides the extraction of the low-level media features. The data organization challenge is mainly addressed by the aspect of media indexing where various levels of indexing are required to support the diverse query requirements. In particular, the focus of this study is to facilitate the high-level video indexing by proposing a multimodal event mining framework associated with temporal knowledge discovery approaches. With respect to the perception subjectivity issue, advanced techniques are proposed to support users' interaction and to effectively model users' perception from the feedback at both the image-level and object-level.

XML storage and retrieval using the semantic binary object -oriented database system (SEM-ODB)

Over the past five years, XML has been embraced by both the research and industrial community due to its promising prospects as a new data representation and exchange format on the Internet. The widespread popularity of XML creates an increasing need to store XML data in persistent storage systems and to enable sophisticated XML queries over the data. The currently available approaches to addressing the XML storage and retrieval issue have the limitations of either being not mature enough (e.g. native approaches) or causing inflexibility, a lot of fragmentation and excessive join operations (e.g. non-native approaches such as the relational database approach). ^ In this dissertation, I studied the issue of storing and retrieving XML data using the Semantic Binary Object-Oriented Database System (Sem-ODB) to leverage the advanced Sem-ODB technology with the emerging XML data model. First, a meta-schema based approach was implemented to address the data model mismatch issue that is inherent in the non-native approaches. The meta-schema based approach captures the meta-data of both Document Type Definitions (DTDs) and Sem-ODB Semantic Schemas, thus enables a dynamic and flexible mapping scheme. Second, a formal framework was presented to ensure precise and concise mappings. In this framework, both schemas and the conversions between them are formally defined and described. Third, after major features of an XML query language, XQuery, were analyzed, a high-level XQuery to Semantic SQL (Sem-SQL) query translation scheme was described. This translation scheme takes advantage of the navigation-oriented query paradigm of the Sem-SQL, thus avoids the excessive join problem of relational approaches. Finally, the modeling capability of the Semantic Binary Object-Oriented Data Model (Sem-ODM) was explored from the perspective of conceptually modeling an XML Schema using a Semantic Schema. ^ It was revealed that the advanced features of the Sem-ODB, such as multi-valued attributes, surrogates, the navigation-oriented query paradigm, among others, are indeed beneficial in coping with the XML storage and retrieval issue using a non-XML approach. Furthermore, extensions to the Sem-ODB to make it work more effectively with XML data were also proposed. ^

MHCWeb: Converting a WWW database into a knowledge-based collaborative environment

The World Wide Web (WWW) is useful for distributing scientific data. Most existing web data resources organize their information either in structured flat files or relational databases with basic retrieval capabilities. For databases with one or a few simple relations, these approaches are successful, but they can be cumbersome when there is a data model involving multiple relations between complex data. We believe that knowledge-based resources offer a solution in these cases. Knowledge bases have explicit declarations of the concepts in the domain, along with the relations between them. They are usually organized hierarchically, and provide a global data model with a controlled vocabulary, We have created the OWEB architecture for building online scientific data resources using knowledge bases. OWEB provides a shell for structuring data, providing secure and shared access, and creating computational modules for processing and displaying data. In this paper, we describe the translation of the online immunological database MHCPEP into an OWEB system called MHCWeb. This effort involved building a conceptual model for the data, creating a controlled terminology for the legal values for different types of data, and then translating the original data into the new structure. The 0 WEB environment allows for flexible access to the data by both users and computer programs.

Special issue: Selected papers from the sixth IFIP 2.6 working conference on visual database systems: Guest editors' introduction

While multimedia data, image data in particular, is an integral part of most websites and web documents, our quest for information so far is still restricted to text based search. To explore the World Wide Web more effectively, especially its rich repository of truly multimedia information, we are facing a number of challenging problems. Firstly, we face the ambiguous and highly subjective nature of defining image semantics and similarity. Secondly, multimedia data could come from highly diversified sources, as a result of automatic image capturing and generation processes. Finally, multimedia information exists in decentralised sources over the Web, making it difficult to use conventional content-based image retrieval (CBIR) techniques for effective and efficient search. In this special issue, we present a collection of five papers on visual and multimedia information management and retrieval topics, addressing some aspects of these challenges. These papers have been selected from the conference proceedings (Kluwer Academic Publishers, ISBN: 1-4020- 7060-8) of the Sixth IFIP 2.6 Working Conference on Visual Database Systems (VDB6), held in Brisbane, Australia, on 29–31 May 2002.

Database technologies for l-system simulations in virtual plant applications on bioinformatics

One of the most important advantages of database systems is that the underlying mathematics is rich enough to specify very complex operations with a small number of statements in the database language. This research covers an aspect of biological informatics that is the marriage of information technology and biology, involving the study of real-world phenomena using virtual plants derived from L-systems simulation. L-systems were introduced by Aristid Lindenmayer as a mathematical model of multicellular organisms. Not much consideration has been given to the problem of persistent storage for these simulations. Current procedures for querying data generated by L-systems for scientific experiments, simulations and measurements are also inadequate. To address these problems the research in this paper presents a generic process for data-modeling tools (L-DBM) between L-systems and database systems. This paper shows how L-system productions can be generically and automatically represented in database schemas and how a database can be populated from the L-system strings. This paper further describes the idea of pre-computing recursive structures in the data into derived attributes using compiler generation. A method to allow a correspondence between biologists' terms and compiler-generated terms in a biologist computing environment is supplied. Once the L-DBM gets any specific L-systems productions and its declarations, it can generate the specific schema for both simple correspondence terminology and also complex recursive structure data attributes and relationships.

Geospatial database generation from digital newspapers: use case for risk and disaster domains.

Dissertation submitted in partial fulfilment of the requirements for the Degree of Master of Science in Geospatial Technologies.

CATMA: a complete Arabidopsis GST database.

The Complete Arabidopsis Transcriptome Micro Array (CATMA) database contains gene sequence tag (GST) and gene model sequences for over 70% of the predicted genes in the Arabidopsis thaliana genome as well as primer sequences for GST amplification and a wide range of supplementary information. All CATMA GST sequences are specific to the gene for which they were designed, and all gene models were predicted from a complete reannotation of the genome using uniform parameters. The database is searchable by sequence name, sequence homology or direct SQL query, and is available through the CATMA website at http://www.catma.org/.

Mynodbcsv: Lightweight Zero-Config Database Solution for Handling Very Large CSV Files.

Volumes of data used in science and industry are growing rapidly. When researchers face the challenge of analyzing them, their format is often the first obstacle. Lack of standardized ways of exploring different data layouts requires an effort each time to solve the problem from scratch. Possibility to access data in a rich, uniform manner, e.g. using Structured Query Language (SQL) would offer expressiveness and user-friendliness. Comma-separated values (CSV) are one of the most common data storage formats. Despite its simplicity, with growing file size handling it becomes non-trivial. Importing CSVs into existing databases is time-consuming and troublesome, or even impossible if its horizontal dimension reaches thousands of columns. Most databases are optimized for handling large number of rows rather than columns, therefore, performance for datasets with non-typical layouts is often unacceptable. Other challenges include schema creation, updates and repeated data imports. To address the above-mentioned problems, I present a system for accessing very large CSV-based datasets by means of SQL. It's characterized by: "no copy" approach - data stay mostly in the CSV files; "zero configuration" - no need to specify database schema; written in C++, with boost [1], SQLite [2] and Qt [3], doesn't require installation and has very small size; query rewriting, dynamic creation of indices for appropriate columns and static data retrieval directly from CSV files ensure efficient plan execution; effortless support for millions of columns; due to per-value typing, using mixed text/numbers data is easy; very simple network protocol provides efficient interface for MATLAB and reduces implementation time for other languages. The software is available as freeware along with educational videos on its website [4]. It doesn't need any prerequisites to run, as all of the libraries are included in the distribution package. I test it against existing database solutions using a battery of benchmarks and discuss the results.