Doctor of Philosophy

dissertationServing as a record of what happened during a scientific process, often computational, provenance has become an important piece of computing. The importance of archiving not only data and results but also the lineage of these entities has led to a variety of systems that capture provenance as well as models and schemas for this information. Despite significant work focused on obtaining and modeling provenance, there has been little work on managing and using this information. Using the provenance from past work, it is possible to mine common computational structure or determine differences between executions. Such information can be used to suggest possible completions for partial workflows, summarize a set of approaches, or extend past work in new directions. These applications require infrastructure to support efficient queries and accessible reuse. In order to support knowledge discovery and reuse from provenance information, the management of those data is important. One component of provenance is the specification of the computations; workflows provide structured abstractions of code and are commonly used for complex tasks. Using change-based provenance, it is possible to store large numbers of similar workflows compactly. This storage also allows efficient computation of differences between specifications. However, querying for specific structure across a large collection of workflows is difficult because comparing graphs depends on computing subgraph isomorphism which is NP-Complete. Graph indexing methods identify features that help distinguish graphs of a collection to filter results for a subgraph containment query and reduce the number of subgraph isomorphism computations. For provenance, this work extends these methods to work for more exploratory queries and collections with significant overlap. However, comparing workflow or provenance graphs may not require exact equality; a match between two graphs may allow paired nodes to be similar yet not equivalent. This work presents techniques to better correlate graphs to help summarize collections. Using this infrastructure, provenance can be reused so that users can learn from their own and others' history. Just as textual search has been augmented with suggested completions based on past or common queries, provenance can be used to suggest how computations can be completed or which steps might connect to a given subworkflow. In addition, provenance can help further science by accelerating publication and reuse. By incorporating provenance into publications, authors can more easily integrate their results, and readers can more easily verify and repeat results. However, reusing past computations requires maintaining stronger associations with any input data and underlying code as well as providing paths for migrating old work to new hardware or algorithms. This work presents a framework for maintaining data and code as well as supporting upgrades for workflow computations

Designing Reusable Systems that Can Handle Change - Description-Driven Systems : Revisiting Object-Oriented Principles

In the age of the Cloud and so-called Big Data systems must be increasingly flexible, reconfigurable and adaptable to change in addition to being developed rapidly. As a consequence, designing systems to cater for evolution is becoming critical to their success. To be able to cope with change, systems must have the capability of reuse and the ability to adapt as and when necessary to changes in requirements. Allowing systems to be self-describing is one way to facilitate this. To address the issues of reuse in designing evolvable systems, this paper proposes a so-called description-driven approach to systems design. This approach enables new versions of data structures and processes to be created alongside the old, thereby providing a history of changes to the underlying data models and enabling the capture of provenance data. The efficacy of the description-driven approach is exemplified by the CRISTAL project. CRISTAL is based on description-driven design principles; it uses versions of stored descriptions to define various versions of data which can be stored in diverse forms. This paper discusses the need for capturing holistic system description when modelling large-scale distributed systems.Comment: 8 pages, 1 figure and 1 table. Accepted by the 9th Int Conf on the Evaluation of Novel Approaches to Software Engineering (ENASE'14). Lisbon, Portugal. April 201

Open data and the academy: an evaluation of CKAN for research data management

This paper offers a full and critical evaluation of the open source CKAN software (http://ckan.org) for use as a Research Data Management (RDM) tool within a university environment. It presents a case study of CKAN's implementation and use at the University of Lincoln, UK, and highlights its strengths and current weaknesses as an institutional Research Data Management tool. The author draws on his prior experience of implementing a mixed media Digital Asset Management system (DAM), Institutional Repository (IR) and institutional Web Content Management System (CMS), to offer an outline proposal for how CKAN can be used effectively for data analysis, storage and publishing in academia. This will be of interest to researchers, data librarians, and developers, who are responsible for the implementation of institutional RDM infrastructure. This paper is presented as part of the dissemination activities of the Jisc-funded Orbital project (http://orbital.blogs.lincoln.ac.uk

Reprodutibilidade e reuso de experimentos em eScience : workflows, ontologias e scripts

Orientadores: Claudia Maria Bauzer Medeiros, Yolanda GilTese (doutorado) - Universidade Estadual de Campinas, Instituto de ComputaçãoResumo: Scripts e Sistemas Gerenciadores de Workflows Científicos (SGWfC) são abordagens comumente utilizadas para automatizar o fluxo de processos e análise de dados em experimentos científicos computacionais. Apesar de amplamente usados em diversas disciplinas, scripts são difíceis de entender, adaptar, reusar e reproduzir. Por esta razão, diversas soluções têm sido propostas para auxiliar na reprodutibilidade de experimentos que utilizam ambientes baseados em scripts. Porém, estas soluções não permitem a documentação completa do experimento, nem ajudam quando outros cientistas querem reusar apenas parte do código do script. SGWfCs, por outro lado, ajudam na documentação e reuso através do suporte aos cientistas durante a modelagem e execução dos seus experimentos, que são especificados e executados como componentes interconectados (reutilizáveis) de workflows. Enquanto workflows são melhores que scripts para entendimento e reuso dos experimentos, eles também exigem documentação adicional. Durante a modelagem de um experimento, cientistas frequentemente criam variantes de workflows, e.g., mudando componentes do workflow. Reuso e reprodutibilidade exigem o entendimento e rastreamento da proveniência das variantes, uma tarefa que consome muito tempo. Esta tese tem como objetivo auxiliar na reprodutibilidade e reuso de experimentos computacionais. Para superar estes desafios, nós lidamos com dois problemas de pesquisas: (1) entendimento de um experimento computacional, e (2) extensão de um experimento computacional. Nosso trabalho para resolver estes problemas nos direcionou na escolha de workflows e ontologias como respostas para ambos os problemas. As principais contribuições desta tese são: (i) apresentar os requisitos para a conversão de experimentos baseados em scripts em experimentos reprodutíveis; (ii) propor uma metodologia que guia o cientista durante o processo de conversão de experimentos baseados em scripts em workflow research objects reprodutíveis. (iii) projetar e implementar funcionalidades para avaliação da qualidade de experimentos computacionais; (iv) projetar e implementar o W2Share, um arcabouço para auxiliar a metodologia de conversão, que explora ferramentas e padrões que foram desenvolvidos pela comunidade científica para promover o reuso e reprodutibilidade; (v) projetar e implementar o OntoSoft-VFF, um arcabouço para captura de informação sobre software e componentes de workflow para auxiliar cientistas a gerenciarem a exploração e evolução de workflows. Nosso trabalho é apresentado via casos de uso em Dinâmica Molecular, Bioinformática e Previsão do TempoAbstract: Scripts and Scientific Workflow Management Systems (SWfMSs) are common approaches that have been used to automate the execution flow of processes and data analysis in scientific (computational) experiments. Although widely used in many disciplines, scripts are hard to understand, adapt, reuse, and reproduce. For this reason, several solutions have been proposed to aid experiment reproducibility for script-based environments. However, they neither allow to fully document the experiment nor do they help when third parties want to reuse just part of the code. SWfMSs, on the other hand, help documentation and reuse by supporting scientists in the design and execution of their experiments, which are specified and run as interconnected (reusable) workflow components (a.k.a. building blocks). While workflows are better than scripts for understandability and reuse, they still require additional documentation. During experiment design, scientists frequently create workflow variants, e.g., by changing workflow components. Reuse and reproducibility require understanding and tracking variant provenance, a time-consuming task. This thesis aims to support reproducibility and reuse of computational experiments. To meet these challenges, we address two research problems: (1) understanding a computational experiment, and (2) extending a computational experiment. Our work towards solving these problems led us to choose workflows and ontologies to answer both problems. The main contributions of this thesis are thus: (i) to present the requirements for the conversion of script to reproducible research; (ii) to propose a methodology that guides the scientists through the process of conversion of script-based experiments into reproducible workflow research objects; (iii) to design and implement features for quality assessment of computational experiments; (iv) to design and implement W2Share, a framework to support the conversion methodology, which exploits tools and standards that have been developed by the scientific community to promote reuse and reproducibility; (v) to design and implement OntoSoft-VFF, a framework for capturing information about software and workflow components to support scientists manage workflow exploration and evolution. Our work is showcased via use cases in Molecular Dynamics, Bioinformatics and Weather ForecastingDoutoradoCiência da ComputaçãoDoutor em Ciência da Computação2013/08293-7, 2014/23861-4, 2017/03570-3FAPES