We discuss the addition to an existing Electronic Laboratory Notebook (ELN) system, a means to permit the sharing of modelling data. One advantage is that sharing of such data is a means of assisting the publication process. This is done by presenting the modelling data and the reasoning behind its creation. This sharing of data is managed in a user sensitive fashion by restricting the release of data based upon the role someone performs. Further sensitivity is shown by fine-grained access control, which permits only part of the ELN to be shown. The performance of the solution presented is reviewed via quantitative analysis that showed a reasonable degree of end-user acceptance of the proposed approach.

This research sets out to help computational modellers, to select the most cost effective cloud service provider. A novel quality-aware computational cloud management service (QAComPMS) is proposed and evaluated. This selects the best (cheapest) cloud provider’s service and then automatically runs it. QaComPMS includes an integrated ontology that provides a standard specification and a common vocabulary for describing different cloud provider’s services. This classification is then used by a MatchMaker to automatically select the highest ranked service that meets the user requirements. A SAWSDL interface is used to exchange information between the QAComPMS’s internal services. QAComPS is the key internal service responsible for selection process. This service has been evaluated for accuracy and efficiency against quality matchmaking process (QMP) and analytical hierarchy process (AHP). The results for the evaluation were very promising and demonstrated its potential to make cloud computing more accessible and cost effective for computational modellers.

Data is particularly valuable to scientists when details of its provenance are known. This research concerned deploying a user-orientated electronic laboratory notebook (ELN) system within a scientific community. The ELN system supported the capture and retrieval of semantic metadata describing the provenance of the modelling activities of scientists within that community. The research was grounded within the atmospheric chemistry community but has applicability to other communities using an iterative model development process. The ELN system involved the automatic capture of metadata concerning the modelling process together with inline annotations added by the modeller explaining the reasoning for modelling decisions at each step of the process. A full realisation of the ELN system was built and evaluated by members of the atmospheric chemistry community. In order to promote reusability the ELN system architecture had domain-independent as well as domain-dependent elements. An ontology (in OWL) was used to ensure that the specific terminology of the community was used within the provenance metadata and also that it was used consistently. Other domain-independent elements of the architecture included a dynamic graphic interface that allowed the modeller to view his/her modelling history. This was recorded as a set of nodes each pointing to the stored provenance metadata associated with a specific simulation run. In addition, there was an innovative mechanism that enabled the modeller to navigate through the various nodes. The navigation process supported making comparisons between different nodes: a facility that users found particularly valuable. Members of the atmospheric chemistry community took part in a two-day summative evaluation of the ELN system. This confirmed its value to the modellers and it is now being introduced more widely across the modelling community. In addition, the research proposes a methodology for transferring this ELN system to other modelling communities making use of the domain-independent elements of the architecture.

Supporting global scientific collaborations are becoming more important due to the increasing complexity of modern scientific problems as well as the need for sharing specialized expensive instruments and huge amount of data required for solving these problems. The combination of Grid computing and Web-based architecture has been a common technological architecture employed to address the need for an integrated environment for scientific collaborations. However, this approach is subjected to a certain level of centralized administration and control. This has been seen as inflexible and does not scale well with respect to the heterogeneity of distributed user communities. This chapter introduces an orchestration of P2P and Grid computing for supporting distributed scientific collaborations. In the resulted architecture, a P2P collaborative environment is used for heterogeneous users to collaborate and tap into large-scale computational resources and experimental datasets in the Grid computing environment. The service oriented architecture is used as a means of integrating these two environments.

This research is concerned with the design and evaluation of an Electronic Laboratory Notebook (ELN) for the simulation of chemical processes. It provides quality provenance information for scientists wishing to compare simulation runs with in vitro experimental data. The research is grounded in the EUROCHAMP-2 community. The community uses a benchmark Master Chemical Mechanism (MCM) in order to undertake their model simulations. The goal is to ensure that, for each atmospheric chamber experiment, a computational model is evaluated/developed using the MCM. This paper builds on earlier research on an ELN for this community. The main contributions are: (1) a re-engineered ELN co-developed by EUROCHAMP-2 chemists and computer scientists where the focus is to enable community scientists to capture and extract useful provenance information, (2) a novel Inline Provenance Node Navigator (IPNav) is provided which enables a modeller to navigate through the trail of the runs as a simulation is created, and (3) the results of an initial user evaluation of the ELN undertaken with two practising modellers.

We present a novel user-orientated approach to provenance capture and representation for in silico experiments, contrasted against the more systems-orientated approaches that have been typical within the e-Science domain. In our approach, we seek to capture the scientist's reasoning in the form of annotations as an experiment evolves, while using the scientist's terminology in the representation of process provenance. Our user-orientated approach is applied in a case study within the atmospheric chemistry domain: we consider the design, development and evaluation of an electronic laboratory notebook, a provenance capture and storage tool, for iterative model development.

The scientific model development process is often documented in an ad-hoc unstructured manner leading to difficulty in attributing provenance to data products. This can cause issues when the data owner or other interested stakeholder seeks to interpret the data at a later date. In this paper we discuss the design, development and evaluation of a Semantically-enhanced Electronic Lab-Notebook to facilitate the capture of provenance for the model development process, within the atmospheric chemistry community. We then proceed to consider the value of semantically enhanced provenance within the wider community processes, Semantically-enhanced Model-Experiment Evaluation Processes (SeMEEPs), that leverage data generated by experiments and computational models to conduct evaluations.

The development and maintenance of benchmark databases within scientific communities is reliant on interactions with database users. We explore the role of semantically enhanced provenance for computational modelling processes that make use of one such database: the master chemical mechanism, a key resource within the atmospheric chemistry community.

E-collaboration amongst researchers requires not only the people working together but all the layers of a collaborative system working together as well, starting at the point where people interface with the system. Although this article concentrates more on the technical infrastructure required for e-collaboration, the influence of the social and people issues on the conceptual design of the interface and the functionalities of the collaborative system will also be discussed. Often, the interface/interaction between the ‘soft’ and the ‘hard’ issues generates some interesting and dynamic effects between the layers of the infrastructure (Dourish, 1999).

This paper addresses a need to control collaborative access to shared web service resources (grid services) in workflows. The workflows are executed by users from different organisations who act in roles in a business process. These workflows execute services across organisations, which create service instances that can be accessed by different users during the workflow lifetime. Controlling collaborative access to service instances is difficult when the users are from distributed organisations and the access changes during the service instance lifetime. Current access control techniques provide constraints for users mapped to roles and the roles assigned to tasks. However, we extend this by proposing a framework to include collaborative access to service instances. These service instances execute workflow tasks and are temporary assets for collaborative use. The Distributed Aircraft Maintenance Environment (DAME) project is used to demonstrate a collaborative portal and Workflow Management System (WFMS) in which teams of users from different organisations share grid service instances. After evaluation, the resulting proposed solution uses a dynamic Workflow Team Policy to maintain users in roles and record service instances as temporal business assets.

Resource discovery is a challenge in a distributed environment. Trade-off is often needed between the speed and the accuracy of findings. There are two parts to resource discovery: the routing and matching of a query. This paper presents an adaptive approach to peer-to-peer (P2P) resource discovery which separates the routing of queries from the query matching mechanism. It focuses on improving the efficiency of routing search queries to increase the quality of the search results and also the scalability of the resource discovery in a highly decentralized P2P environment. This separation enables the adoption of any appropriate query matching/processing methods at a later stage. Three properties of scientific research communities provide the grounding for the approach: the existence of common interest groups, the willingness to share resources of common interests and the transitive relationship in the sharing behavior. The use of ontology enables ‘learning’ from past results and for providing guidance in future searches. By exploiting these features, the quality of search results can be improved and the network traffic reduced. Experimental results have provided some evidence to confirm the efficiency gain of this adaptive approach.

Users of Grid systems often need to attach Quality of Service (QoS) information such as time or performance constraints to guarantee timely execution of their application. Grid resources have varying quality and reliability and can easily be swamped by competing applications. If this coincides with the users execution their results may be delayed. In support of this we propose a Service Level Agreement (SLA) management system including resource reservation and run-time adaptation. Our system has the capability of predicting the execution time of an SLA bound application before and during runtime. A historical usage record for auditing and prediction of future execution times is also described. Through experimental analysis we show our solution is capable of predicting with some accuracy the execution time of SLA bound applications before and during runtime. Mechanisms for automated monitoring and violation capture are presented showing how performance and time constraints can be validated. Adaptation through migration is proved useful in reducing the execution time of our application when the CPU load available to that application is reduced.

This paper proposes an application of the Collaborative e-Science Architecture (CeSA) to enable e-Research in combustion research community. A major problem of the community is that data required for constructing modelling might already exist but scattered and improperly evaluated. That makes the collection of data for constructing models difficult and time-consuming. The decentralised P2P collaborative environment of the CeSA is well suited to solve this distributed problem. It opens up access to scattered data and turns them to valuable resources. Other issues of the community addressed here are the needs for computational resources, storages and interoperability amongst different data formats can also be addressed by the use of Grid environment in the CeSA.

International business is increasingly undertaken within flexible, multi-organisational e- Businesses to address the needs of the global market. Underpinning this are Business- to-Business (B2Bs) processes and Web Services. The purpose of this paper is to outline new ideas to speed-up business processes, to allow early intervention by mediators or arbitrators, thereby avoiding litigation. It addresses the need for systems to support the legal process when a negotiation has broken down by proposing SOA (Service Orientated Architecture) to combine negotiation and associative legal services. The paper provides a summary of B2B process management for virtual organisations using Web Services and the Grid. It provides the relevant details on knowledge management, shared ontologies for legal systems and e-Negotiation systems, providing the background to the design of a B2B BPEL architecture to speed up legal 'back office' process. The paper describes an e-NegLegal network and a conceptual design of an e- Legal Services module.

Resource discovery in a distributed environment is always a challenging issue. It is even more difficult to provide an efficient query routing mechanism while still able to support complex query processing in a decentralised P2P environment. This paper presents an adaptive approach to P2P resource discovery. It separates the routing of queries from query matching mechanism so that an effective combination could be explored. Three properties of scientific research communities provide the grounding for the method: the existence of common interest groups, the willingness to share resources of common interests and the transitive relationship in the sharing behaviour. By exploiting these properties, search queries can be efficiently forwarded to those who are more likely to have the answers to improve the quality of search results and to reduce the network traffic. Experimental results have provided some evidence to confirm the efficiency of this adaptive approach

This paper presents an architecture for specifying, monitoring and validating Service Level Agreements (SLA) for use in Grid environments. SLAs are an essential component in building Grid systems where commitments and assurances are specified, implemented and monitored. Targeting compute resources, an SLA manager reserves resources for user applications requiring resources on demand. Methods for automated monitoring and violation capture are discussed showing how Service Level Objectives (SLO) can be validated. A SLA for a compute service is specified and experiments carried out on the White Rose Grid. Results are presented in the form of a SLA document and show the violations that were captured during task execution.