Data provenance tracking as the basis for a biomedical virtual research environment

In complex data analyses it is increasingly important to capture information about the usage of data sets in addition to their preservation over time to ensure reproducibility of results, to verify the work of others and to ensure appropriate conditions data have been used for specific analyses. Scientific workflow based studies are beginning to realize the benefit of capturing this provenance of data and the activities used to process, transform and carry out studies on those data. This is especially true in biomedicine where the collection of data through experiment is costly and/or difficult to reproduce and where that data needs to be preserved over time. One way to support the development of workflows and their use in (collaborative) biomedical analyses is through the use of a Virtual Research Environment. The dynamic and distributed nature of Grid/Cloud computing, however, makes the capture and processing of provenance information a major research challenge. Furthermore most workflow provenance management services are designed only for data-flow oriented workflows and researchers are now realising that tracking data or workflows alone or separately is insufficient to support the scientific process. What is required for collaborative research is traceable and reproducible provenance support in a full orchestrated Virtual Research Environment (VRE) that enables researchers to define their studies in terms of the datasets and processes used, to monitor and visualize the outcome of their analyses and to log their results so that others users can call upon that acquired knowledge to support subsequent studies. We have extended the work carried out in the neuGRID and N4U projects in providing a so-called Virtual Laboratory to provide the foundation for a generic VRE in which sets of biomedical data (images, laboratory test results, patient records, epidemiological analyses etc.) and the workflows (pipelines) used to process those data, together with their provenance data and results sets are captured in the CRISTAL software. This paper outlines the functionality provided for a VRE by the Open Source CRISTAL software and examines how that can provide the foundations for a practice-based knowledge base for biomedicine and, potentially, for a wider research community

Providing traceability for neuroimaging analyses

IntroductionWith the increasingly digital nature of biomedical data and as the complexity of analyses in medical research increases, the need for accurate information capture, traceability and accessibility has become crucial to medical researchers in the pursuance of their research goals. Grid- or Cloud-based technologies, often based on so-called Service Oriented Architectures (SOA), are increasingly being seen as viable solutions for managing distributed data and algorithms in the bio-medical domain. For neuroscientific analyses, especially those centred on complex image analysis, traceability of processes and datasets is essential but up to now this has not been captured in a manner that facilitates collaborative study. Purpose and MethodFew examples exist, of deployed medical systems based on Grids that provide the traceability of research data needed to facilitate complex analyses and none have been evaluated in practice. Over the past decade, we have been working with mammographers, paediatricians and neuroscientists in three generations of projects to provide the data management and provenance services now required for 21st century medical research. This paper outlines the finding of a requirements study and a resulting system architecture for the production of services to support neuroscientific studies of biomarkers for Alzheimer’s Disease.ResultsThe paper proposes a software infrastructure and services that provide the foundation for such support. It introduces the use of the CRISTAL software to provide provenance management as one of a number of services delivered on a SOA, deployed to manage neuroimaging projects that have been studying biomarkers for Alzheimer’s disease. ConclusionsIn the neuGRID and N4U projects a Provenance Service has been delivered that captures and reconstructs the workflow information needed to facilitate researchers in conducting neuroimaging analyses. The software enables neuroscientists to track the evolution of workflows and datasets. It also tracks the outcomes of various analyses and provides provenance traceability throughout the lifecycle of their studies. As the Provenance Service has been designed to be generic it can be applied across the medical domain as a reusable tool for supporting medical researchers thus providing communities of researchers for the first time with the necessary tools to conduct widely distributed collaborative programmes of medical analysis

MOSAIC roadmap for mobile collaborative work related to health and wellbeing.

The objective of the MOSAIC project is to accelerate innovation in Mobile Worker Support Environments. For that purpose MOSAIC develops visions and illustrative scenarios for future collaborative workspaces involving mobile and location-aware working. Analysis of the scenarios is input to the process of road mapping with the purpose of developing strategies for R&D leading to deployment of innovative mobile work technologies and applications across different domains. One of the application domains where MOSAIC is active is health and wellbeing. This paper builds on another paper submitted to this same conference, which presents and discusses health care and wellbeing specific scenarios. The aim is to present an early form of a roadmap for validation

Elastic, Interoperable and Container-based Cloud Infrastructures for High Performance Computing

Tesis por compendio[ES] Las aplicaciones científicas implican generalmente una carga computacional variable y no predecible a la que las instituciones deben hacer frente variando dinámicamente la asignación de recursos en función de las distintas necesidades computacionales. Las aplicaciones científicas pueden necesitar grandes requisitos. Por ejemplo, una gran cantidad de recursos computacionales para el procesado de numerosos trabajos independientes (High Throughput Computing o HTC) o recursos de alto rendimiento para la resolución de un problema individual (High Performance Computing o HPC). Los recursos computacionales necesarios en este tipo de aplicaciones suelen acarrear un coste muy alto que puede exceder la disponibilidad de los recursos de la institución o estos pueden no adaptarse correctamente a las necesidades de las aplicaciones científicas, especialmente en el caso de infraestructuras preparadas para la ejecución de aplicaciones de HPC. De hecho, es posible que las diferentes partes de una aplicación necesiten distintos tipos de recursos computacionales. Actualmente las plataformas de servicios en la nube se han convertido en una solución eficiente para satisfacer la demanda de las aplicaciones HTC, ya que proporcionan un abanico de recursos computacionales accesibles bajo demanda. Por esta razón, se ha producido un incremento en la cantidad de clouds híbridos, los cuales son una combinación de infraestructuras alojadas en servicios en la nube y en las propias instituciones (on-premise). Dado que las aplicaciones pueden ser procesadas en distintas infraestructuras, actualmente la portabilidad de las aplicaciones se ha convertido en un aspecto clave. Probablemente, las tecnologías de contenedores son la tecnología más popular para la entrega de aplicaciones gracias a que permiten reproducibilidad, trazabilidad, versionado, aislamiento y portabilidad. El objetivo de la tesis es proporcionar una arquitectura y una serie de servicios para proveer infraestructuras elásticas híbridas de procesamiento que puedan dar respuesta a las diferentes cargas de trabajo. Para ello, se ha considerado la utilización de elasticidad vertical y horizontal desarrollando una prueba de concepto para proporcionar elasticidad vertical y se ha diseñado una arquitectura cloud elástica de procesamiento de Análisis de Datos. Después, se ha trabajo en una arquitectura cloud de recursos heterogéneos de procesamiento de imágenes médicas que proporciona distintas colas de procesamiento para trabajos con diferentes requisitos. Esta arquitectura ha estado enmarcada en una colaboración con la empresa QUIBIM. En la última parte de la tesis, se ha evolucionado esta arquitectura para diseñar e implementar un cloud elástico, multi-site y multi-tenant para el procesamiento de imágenes médicas en el marco del proyecto europeo PRIMAGE. Esta arquitectura utiliza un almacenamiento distribuido integrando servicios externos para la autenticación y la autorización basados en OpenID Connect (OIDC). Para ello, se ha desarrollado la herramienta kube-authorizer que, de manera automatizada y a partir de la información obtenida en el proceso de autenticación, proporciona el control de acceso a los recursos de la infraestructura de procesamiento mediante la creación de las políticas y roles. Finalmente, se ha desarrollado otra herramienta, hpc-connector, que permite la integración de infraestructuras de procesamiento HPC en infraestructuras cloud sin necesitar realizar cambios en la infraestructura HPC ni en la arquitectura cloud. Cabe destacar que, durante la realización de esta tesis, se han utilizado distintas tecnologías de gestión de trabajos y de contenedores de código abierto, se han desarrollado herramientas y componentes de código abierto y se han implementado recetas para la configuración automatizada de las distintas arquitecturas diseñadas desde la perspectiva DevOps.[CA] Les aplicacions científiques impliquen generalment una càrrega computacional variable i no predictible a què les institucions han de fer front variant dinàmicament l'assignació de recursos en funció de les diferents necessitats computacionals. Les aplicacions científiques poden necessitar grans requisits. Per exemple, una gran quantitat de recursos computacionals per al processament de nombrosos treballs independents (High Throughput Computing o HTC) o recursos d'alt rendiment per a la resolució d'un problema individual (High Performance Computing o HPC). Els recursos computacionals necessaris en aquest tipus d'aplicacions solen comportar un cost molt elevat que pot excedir la disponibilitat dels recursos de la institució o aquests poden no adaptar-se correctament a les necessitats de les aplicacions científiques, especialment en el cas d'infraestructures preparades per a l'avaluació d'aplicacions d'HPC. De fet, és possible que les diferents parts d'una aplicació necessiten diferents tipus de recursos computacionals. Actualment les plataformes de servicis al núvol han esdevingut una solució eficient per satisfer la demanda de les aplicacions HTC, ja que proporcionen un ventall de recursos computacionals accessibles a demanda. Per aquest motiu, s'ha produït un increment de la quantitat de clouds híbrids, els quals són una combinació d'infraestructures allotjades a servicis en el núvol i a les mateixes institucions (on-premise). Donat que les aplicacions poden ser processades en diferents infraestructures, actualment la portabilitat de les aplicacions s'ha convertit en un aspecte clau. Probablement, les tecnologies de contenidors són la tecnologia més popular per a l'entrega d'aplicacions gràcies al fet que permeten reproductibilitat, traçabilitat, versionat, aïllament i portabilitat. L'objectiu de la tesi és proporcionar una arquitectura i una sèrie de servicis per proveir infraestructures elàstiques híbrides de processament que puguen donar resposta a les diferents càrregues de treball. Per a això, s'ha considerat la utilització d'elasticitat vertical i horitzontal desenvolupant una prova de concepte per proporcionar elasticitat vertical i s'ha dissenyat una arquitectura cloud elàstica de processament d'Anàlisi de Dades. Després, s'ha treballat en una arquitectura cloud de recursos heterogenis de processament d'imatges mèdiques que proporciona distintes cues de processament per a treballs amb diferents requisits. Aquesta arquitectura ha estat emmarcada en una col·laboració amb l'empresa QUIBIM. En l'última part de la tesi, s'ha evolucionat aquesta arquitectura per dissenyar i implementar un cloud elàstic, multi-site i multi-tenant per al processament d'imatges mèdiques en el marc del projecte europeu PRIMAGE. Aquesta arquitectura utilitza un emmagatzemament integrant servicis externs per a l'autenticació i autorització basats en OpenID Connect (OIDC). Per a això, s'ha desenvolupat la ferramenta kube-authorizer que, de manera automatitzada i a partir de la informació obtinguda en el procés d'autenticació, proporciona el control d'accés als recursos de la infraestructura de processament mitjançant la creació de les polítiques i rols. Finalment, s'ha desenvolupat una altra ferramenta, hpc-connector, que permet la integració d'infraestructures de processament HPC en infraestructures cloud sense necessitat de realitzar canvis en la infraestructura HPC ni en l'arquitectura cloud. Es pot destacar que, durant la realització d'aquesta tesi, s'han utilitzat diferents tecnologies de gestió de treballs i de contenidors de codi obert, s'han desenvolupat ferramentes i components de codi obert, i s'han implementat receptes per a la configuració automatitzada de les distintes arquitectures dissenyades des de la perspectiva DevOps.[EN] Scientific applications generally imply a variable and an unpredictable computational workload that institutions must address by dynamically adjusting the allocation of resources to their different computational needs. Scientific applications could require a high capacity, e.g. the concurrent usage of computational resources for processing several independent jobs (High Throughput Computing or HTC) or a high capability by means of using high-performance resources for solving complex problems (High Performance Computing or HPC). The computational resources required in this type of applications usually have a very high cost that may exceed the availability of the institution's resources or they are may not be successfully adapted to the scientific applications, especially in the case of infrastructures prepared for the execution of HPC applications. Indeed, it is possible that the different parts that compose an application require different type of computational resources. Nowadays, cloud service platforms have become an efficient solution to meet the need of HTC applications as they provide a wide range of computing resources accessible on demand. For this reason, the number of hybrid computational infrastructures has increased during the last years. The hybrid computation infrastructures are the combination of infrastructures hosted in cloud platforms and the computation resources hosted in the institutions, which are named on-premise infrastructures. As scientific applications can be processed on different infrastructures, the application delivery has become a key issue. Nowadays, containers are probably the most popular technology for application delivery as they ease reproducibility, traceability, versioning, isolation, and portability. The main objective of this thesis is to provide an architecture and a set of services to build up hybrid processing infrastructures that fit the need of different workloads. Hence, the thesis considered aspects such as elasticity and federation. The use of vertical and horizontal elasticity by developing a proof of concept to provide vertical elasticity on top of an elastic cloud architecture for data analytics. Afterwards, an elastic cloud architecture comprising heterogeneous computational resources has been implemented for medical imaging processing using multiple processing queues for jobs with different requirements. The development of this architecture has been framed in a collaboration with a company called QUIBIM. In the last part of the thesis, the previous work has been evolved to design and implement an elastic, multi-site and multi-tenant cloud architecture for medical image processing has been designed in the framework of a European project PRIMAGE. This architecture uses a storage integrating external services for the authentication and authorization based on OpenID Connect (OIDC). The tool kube-authorizer has been developed to provide access control to the resources of the processing infrastructure in an automatic way from the information obtained in the authentication process, by creating policies and roles. Finally, another tool, hpc-connector, has been developed to enable the integration of HPC processing infrastructures into cloud infrastructures without requiring modifications in both infrastructures, cloud and HPC. It should be noted that, during the realization of this thesis, different contributions to open source container and job management technologies have been performed by developing open source tools and components and configuration recipes for the automated configuration of the different architectures designed from the DevOps perspective. The results obtained support the feasibility of the vertical elasticity combined with the horizontal elasticity to implement QoS policies based on a deadline, as well as the feasibility of the federated authentication model to combine public and on-premise clouds.López Huguet, S. (2021). Elastic, Interoperable and Container-based Cloud Infrastructures for High Performance Computing [Tesis doctoral]. Universitat Politècnica de València. https://doi.org/10.4995/Thesis/10251/172327TESISCompendi

A formal architecture-centric and model driven approach for the engineering of science gateways

From n-Tier client/server applications, to more complex academic Grids, or even the most recent and promising industrial Clouds, the last decade has witnessed significant developments in distributed computing. In spite of this conceptual heterogeneity, Service-Oriented Architecture (SOA) seems to have emerged as the common and underlying abstraction paradigm, even though different standards and technologies are applied across application domains. Suitable access to data and algorithms resident in SOAs via so-called ‘Science Gateways’ has thus become a pressing need in order to realize the benefits of distributed computing infrastructures.In an attempt to inform service-oriented systems design and developments in Grid-based biomedical research infrastructures, the applicant has consolidated work from three complementary experiences in European projects, which have developed and deployed large-scale production quality infrastructures and more recently Science Gateways to support research in breast cancer, pediatric diseases and neurodegenerative pathologies respectively. In analyzing the requirements from these biomedical applications the applicant was able to elaborate on commonly faced issues in Grid development and deployment, while proposing an adapted and extensible engineering framework. Grids implement a number of protocols, applications, standards and attempt to virtualize and harmonize accesses to them. Most Grid implementations therefore are instantiated as superposed software layers, often resulting in a low quality of services and quality of applications, thus making design and development increasingly complex, and rendering classical software engineering approaches unsuitable for Grid developments.The applicant proposes the application of a formal Model-Driven Engineering (MDE) approach to service-oriented developments, making it possible to define Grid-based architectures and Science Gateways that satisfy quality of service requirements, execution platform and distribution criteria at design time. An novel investigation is thus presented on the applicability of the resulting grid MDE (gMDE) to specific examples and conclusions are drawn on the benefits of this approach and its possible application to other areas, in particular that of Distributed Computing Infrastructures (DCI) interoperability, Science Gateways and Cloud architectures developments

PROCESS Data Infrastructure and Data Services

Due to energy limitation and high operational costs, it is likely that exascale computing will not be achieved by one or two datacentres but will require many more. A simple calculation, which aggregates the computation power of the 2017 Top500 supercomputers, can only reach 418 petaflops. Companies like Rescale, which claims 1.4 exaflops of peak computing power, describes its infrastructure as composed of 8 million servers spread across 30 datacentres. Any proposed solution to address exascale computing challenges has to take into consideration these facts and by design should aim to support the use of geographically distributed and likely independent datacentres. It should also consider, whenever possible, the co-allocation of the storage with the computation as it would take 3 years to transfer 1 exabyte on a dedicated 100 Gb Ethernet connection. This means we have to be smart about managing data more and more geographically dispersed and spread across different administrative domains. As the natural settings of the PROCESS project is to operate within the European Research Infrastructure and serve the European research communities facing exascale challenges, it is important that PROCESS architecture and solutions are well positioned within the European computing and data management landscape namely PRACE, EGI, and EUDAT. In this paper we propose a scalable and programmable data infrastructure that is easy to deploy and can be tuned to support various data-intensive scientific applications