Enabling quantitative data analysis through e-infrastructures

This paper discusses how quantitative data analysis in the social sciences can engage with and exploit an e-Infrastructure. We highlight how a number of activities which are central to quantitative data analysis, referred to as ‘data management’, can benefit from e-infrastructure support. We conclude by discussing how these issues are relevant to the DAMES (Data Management through e-Social Science) research Node, an ongoing project that aims to develop e-Infrastructural resources for quantitative data analysis in the social sciences

The Semantic Automated Discovery and Integration (SADI) Web service Design-Pattern, API and Reference Implementation

Background. 
The complexity and inter-related nature of biological data poses a difficult challenge for data and tool integration. There has been a proliferation of interoperability standards and projects over the past decade, none of which has been widely adopted by the bioinformatics community. Recent attempts have focused on the use of semantics to assist integration, and Semantic Web technologies are being welcomed by this community.

Description. 
SADI – Semantic Automated Discovery and Integration – is a lightweight set of fully standards-compliant Semantic Web service design patterns that simplify the publication of services of the type commonly found in bioinformatics and other scientific domains. Using Semantic Web technologies at every level of the Web services “stack”, SADI services consume and produce instances of OWL Classes following a small number of very straightforward best-practices. In addition, we provide codebases that support these best-practices, and plug-in tools to popular developer and client software that dramatically simplify deployment of services by providers, and the discovery and utilization of those services by their consumers.

Conclusions.
SADI Services are fully compliant with, and utilize only foundational Web standards; are simple to create and maintain for service providers; and can be discovered and utilized in a very intuitive way by biologist end-users. In addition, the SADI design patterns significantly improve the ability of software to automatically discover appropriate services based on user-needs, and automatically chain these into complex analytical workflows. We show that, when resources are exposed through SADI, data compliant with a given ontological model can be automatically gathered, or generated, from these distributed, non-coordinating resources - a behavior we have not observed in any other Semantic system. Finally, we show that, using SADI, data dynamically generated from Web services can be explored in a manner very similar to data housed in static triple-stores, thus facilitating the intersection of Web services and Semantic Web technologies

The building and application of a semantic platform for an e-research society

This thesis reviews the area of e-Research (the use of electronic infrastructure to support research) and considers how the insight gained from the development of social networking sites in the early 21st century might assist researchers in using this infrastructure. In particular it examines the myExperiment project, a website for e-Research that allows users to upload, share and annotate work flows and associated files, using a social networking framework. This Virtual Organisation (VO) supports many of the attributes required to allow a community of users to come together to build an e-Research society. The main focus of the thesis is how the emerging society that is developing out of my-Experiment could use Semantic Web technologies to provide users with a significantly richer representation of their research and research processes to better support reproducible research. One of the initial major contributions was building an ontology for myExperiment. Through this it became possible to build an API for generating and delivering this richer representation and an interface for querying it. Having this richer representation it has been possible to follow Linked Data principles to link up with other projects that have this type of representation. Doing this has allowed additional data to be provided to the user and has begun to set in context the data produced by myExperiment. The way that the myExperiment project has gone about this task and consideration of how changes may affect existing users, is another major contribution of this thesis. Adding a semantic representation to an emergent e-Research society like myExperiment,has given it the potential to provide additional applications. In particular the capability to support Research Objects, an encapsulation of a scientist's research or research process to support reproducibility. The insight gained by adding a semantic representation to myExperiment, has allowed this thesis to contribute towards the design of the architecture for these Research Objects that use similar Semantic Web technologies. The myExperiment ontology has been designed such that it can be aligned with other ontologies. Scientific Discourse, the collaborative argumentation of different claims and hypotheses, with the support of evidence from experiments, to construct, confirm or disprove theories requires the capability to represent experiments carried out in silico. This thesis discusses how, as part of the HCLS Scientific Discourse subtask group, the myExperiment ontology has begun to be aligned with other scientific discourse ontologies to provide this capability. It also compares this alignment of ontologies with the architecture for Research Objects. This thesis has also examines how myExperiment's Linked Data and that of other projects can be used in the design of novel interfaces. As a theoretical exercise, it considers how this Linked Data might be used to support a Question-Answering system, that would allow users to query myExperiment's data in a more efficient and user-friendly way. It concludes by reviewing all the steps undertaken to provide a semantic platform for an emergent e-Research society to facilitate the sharing of research and its processes to support reproducible research. It assesses their contribution to enhancing the features provided by myExperiment, as well as e-Research as a whole. It considers how the contributions provided by this thesis could be extended to produce additional tools that will allow researchers to make greater use of the rich data that is now available, in a way that enhances their research process rather than significantly changing it or adding extra workload

Ontology based data integration in life sciences

El objetivo de la tesis es el desarrollo de una solución práctica y estándar para la integración semántica de los datos y servicios biológicos. La tesis estudia escenarios diferentes en los cuales las ontologías pueden beneficiar el desarrollo de los servicios web, su búsqueda y su visibilidad. A pesar de que las ontologías son ampliamente utilizadas en la biología, su uso habitualmente se limita a la definición de las jerarquías taxonómicas. La tesis examina la utilidad de las ontologías para la integración de los datos en el desarrollo de los servicios web semánticos. Las ontologías que definen los tipos de datos biológicos tienen un gran valor para la integración de los datos, especialmente ante un cambio continuo de los estándares. La tesis evalúa la ontología BioMoby para la generación de los servicios web conforme con las especificaciones WS-I y los servicios REST. Otro aspecto muy importante de la tesis es el uso de las ontologías para la descripción de los servicios web. La tesis evalúa la ontología WSDL promovida por el consorcio W3C para la descripción de los servicios y su búsqueda. Finalmente, se considera la integración con las plataformas modernas de la ejecución de los flujos de trabajo como Taverna y Galaxy. A pesar de la creciente popularidad del formato JSON, los servicios web dependen mucho del XML. La herramienta OWL2XS facilita el desarrollo de los servicios web semánticos generando un esquema XML a partir de una ontología OWL 2. La integración de los servicios web es difícil de conseguir sin una adaptación de los estándares. La aplicación BioNemus genera de manera automática servicios web estándar a partir de las ontologías BioMoby. La representación semántica de los servicios web simplifica su búsqueda y anotación. El Registro Semántico de Servicios Web (BioSWR) está basado en la ontología WSDL del W3C y proporciona una representación en distintos formatos: OWL 2, WSDL 1.1, WSDL 2.0 y WADL. Para demostrar los beneficios de la descripción semántica de los servicios web se ha desarrollado un plugin para Taverna. También se ha implementado una nueva librería experimental que ha sido usada en la aplicación Galaxy Gears, la cual permite la integración de los servicios web en Galaxy. La tesis explora el alcance de la aplicación de las ontologías para la integración de los datos y los servicios biológicos, proporcionando un amplio conjunto de nuevas aplicaciones.The aim of this thesis is to develop standard and practical approaches for the semantic integration of biological data and services. The thesis considers various scenarios where ontologies may benefit bioinformatics web services development, integration and provenance. In spite of the broad use of ontologies in biology, their usage is usually limited to a definition of taxonomic hierarchies. This thesis examines the utility of ontologies for data integration in context of semantic web services development. The biological datatypes ontologies are very valuable for the data integration, especially in a context of continuous standards changes. The thesis evaluates the outdated BioMoby ontology for the generation of modern WS-I and RESTful web services. Another important aspect is the use of ontologies for the web services description. The thesis evaluates the W3C standard WSDL ontology for bioinformatics web services description and provenance. Finally, the integration with modern workflow execution platforms such as Taverna and Galaxy is also considered. Despite the growing popularity of JSON format, web services vastly depend on XML type system. The OWL2XS tool facilitates semantic web services development providing the automatic XML Schema generation from an appropriate OWL 2 datatype ontology. Web services integration is hardly achievable without a broad standard adoption. The BioNemus application automatically generates standard-based web services from BioMoby ontologies. Semantic representation of web services description simplifies web services search and annotation. Semantic Web Services Registry (BioSWR) is based on W3C WSDL ontology and provides a multifaceted web services view in different formats: OWL 2, WSDL 1.1, WSDL 2.0 and WADL. To demonstrate benefits of ontology-based web services descriptions, BioSWR Taverna OSGI plug-in has been developed. The new, experimental, Taverna WSDL generic library has been used in Galaxy Gears tool which allows integrating web services into the Galaxy workflows. The thesis explores the scopes of ontologies application for the biological data and services integration, providing a broad set of original tools

XMPP for cloud computing in bioinformatics supporting discovery and invocation of asynchronous web services

Background: Life sciences make heavily use of the web for both data provision and analysis. However, the increasing amount of available data and the diversity of analysis tools call for machine accessible interfaces in order to be effective. HTTP-based Web service technologies, like the Simple Object Access Protocol (SOAP) and REpresentational State Transfer (REST) services, are today the most common technologies for this in bioinformatics. However, these methods have severe drawbacks, including lack of discoverability, and the inability for services to send status notifications. Several complementary workarounds have been proposed, but the results are ad-hoc solutions of varying quality that can be difficult to use. Results: We present a novel approach based on the open standard Extensible Messaging and Presence Protocol (XMPP), consisting of an extension (IO Data) to comprise discovery, asynchronous invocation, and definition of data types in the service. That XMPP cloud services are capable of asynchronous communication implies that clients do not have to poll repetitively for status, but the service sends the results back to the client upon completion. Implementations for Bioclipse and Taverna are presented, as are various XMPP cloud services in bio- and cheminformatics. Conclusion: XMPP with its extensions is a powerful protocol for cloud services that demonstrate several advantages over traditional HTTP-based Web services: 1) services are discoverable without the need of an external registry, 2) asynchronous invocation eliminates the need for ad-hoc solutions like polling, and 3) input and output types defined in the service allows for generation of clients on the fly without the need of an external semantics description. The many advantages over existing technologies make XMPP a highly interesting candidate for next generation online services in bioinformatics

Querying and managing opm-compliant scientific workflow provenance

Provenance, the metadata that records the derivation history of scientific results, is important in scientific workflows to interpret, validate, and analyze the result of scientific computing. Recently, to promote and facilitate interoperability among heterogeneous provenance systems, the Open Provenance Model (OPM) has been proposed and has played an important role in the community. In this dissertation, to efficiently query and manage OPM-compliant provenance, we first propose a provenance collection framework that collects both prospective provenance, which captures an abstract workflow specification as a recipe for future data derivation and retrospective provenance, which captures past workflow execution and data derivation information. We then propose a relational database-based provenance system, called OPMPROV that stores, reasons, and queries prospective and retrospective provenance, which is OPM-compliant provenance. We finally propose OPQL, an OPM-level provenance query language, that is directly defined over the OPM model. An OPQL query takes an OPM graph as input and produces an OPM graph as output; therefore, OPQL queries are not tightly coupled to the underlying provenance storage strategies. Our provenance store, provenance collection framework, and provenance query language feature the native support of the OPM model

The DBCLS BioHackathon: standardization and interoperability for bioinformatics web services and workflows. The DBCLS BioHackathon Consortium*

Web services have become a key technology for bioinformatics, since life science databases are globally decentralized and the exponential increase in the amount of available data demands for efficient systems without the need to transfer entire databases for every step of an analysis. However, various incompatibilities among database resources and analysis services make it difficult to connect and integrate these into interoperable workflows. To resolve this situation, we invited domain specialists from web service providers, client software developers, Open Bio* projects, the BioMoby project and researchers of emerging areas where a standard exchange data format is not well established, for an intensive collaboration entitled the BioHackathon 2008. The meeting was hosted by the Database Center for Life Science (DBCLS) and Computational Biology Research Center (CBRC) and was held in Tokyo from February 11th to 15th, 2008. In this report we highlight the work accomplished and the common issues arisen from this event, including the standardization of data exchange formats and services in the emerging fields of glycoinformatics, biological interaction networks, text mining, and phyloinformatics. In addition, common shared object development based on BioSQL, as well as technical challenges in large data management, asynchronous services, and security are discussed. Consequently, we improved interoperability of web services in several fields, however, further cooperation among major database centers and continued collaborative efforts between service providers and software developers are still necessary for an effective advance in bioinformatics web service technologies

Scientific Workflows: Moving Across Paradigms

Modern scientific collaborations have opened up the opportunity to solve complex problems that require both multidisciplinary expertise and large-scale computational experiments. These experiments typically consist of a sequence of processing steps that need to be executed on selected computing platforms. Execution poses a challenge, however, due to (1) the complexity and diversity of applications, (2) the diversity of analysis goals, (3) the heterogeneity of computing platforms, and (4) the volume and distribution of data. A common strategy to make these in silico experiments more manageable is to model them as workflows and to use a workflow management system to organize their execution. This article looks at the overall challenge posed by a new order of scientific experiments and the systems they need to be run on, and examines how this challenge can be addressed by workflows and workflow management systems. It proposes a taxonomy of workflow management system (WMS) characteristics, including aspects previously overlooked. This frames a review of prevalent WMSs used by the scientific community, elucidates their evolution to handle the challenges arising with the emergence of the “fourth paradigm,” and identifies research needed to maintain progress in this area