Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences

Recently, a number of organisations have called for open access to scientific information and especially to the data obtained from publicly funded research, among which the Royal Society report and the European Commission press release are particularly notable. It has long been accepted that building research on the foundations laid by other scientists is both effective and efficient. Regrettably, some disciplines, chemistry being one, have been slow to recognise the value of sharing and have thus been reluctant to curate their data and information in preparation for exchanging it. The very significant increases in both the volume and the complexity of the datasets produced has encouraged the expansion of e-Research, and stimulated the development of methodologies for managing, organising, and analysing "big data". We review the evolution of cheminformatics, the amalgam of chemistry, computer science, and information technology, and assess the wider e-Science and e-Research perspective. Chemical information does matter, as do matters of communicating data and collaborating with data. For chemistry, unique identifiers, structure representations, and property descriptors are essential to the activities of sharing and exchange. Open science entails the sharing of more than mere facts: for example, the publication of negative outcomes can facilitate better understanding of which synthetic routes to choose, an aspiration of the Dial-a-Molecule Grand Challenge. The protagonists of open notebook science go even further and exchange their thoughts and plans. We consider the concepts of preservation, curation, provenance, discovery, and access in the context of the research lifecycle, and then focus on the role of metadata, particularly the ontologies on which the emerging chemical Semantic Web will depend. Among our conclusions, we present our choice of the "grand challenges" for the preservation and sharing of chemical information

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

To share or not to share: Publication and quality assurance of research data outputs. A report commissioned by the Research Information Network

A study on current practices with respect to data creation, use, sharing and publication in eight research disciplines (systems biology, genomics, astronomy, chemical crystallography, rural economy and land use, classics, climate science and social and public health science). The study looked at data creation and care, motivations for sharing data, discovery, access and usability of datasets and quality assurance of data in each discipline

Security-oriented data grids for microarray expression profiles

Microarray experiments are one of the key ways in which gene activity can be identified and measured thereby shedding light and understanding for example on biological processes. The BBSRC funded Grid enabled Microarray Expression Profile Search (GEMEPS) project has developed an infrastructure which allows post-genomic life science researchers to ask and answer the following questions: who has undertaken microarray experiments that are in some way similar or relevant to mine; and how similar were these relevant experiments? Given that microarray experiments are expensive to undertake and may possess crucial information for future exploitation (both academically and commercially), scientists are wary of allowing unrestricted access to their data by the wider community until fully exploited locally. A key requirement is thus to have fine grained security that is easy to establish and simple (or ideally transparent) to use across inter-institutional virtual organisations. In this paper we present an enhanced security-oriented data Grid infrastructure that supports the definition of these kinds of queries and the analysis and comparison of microarray experiment results

The hunt for submarines in classical art: mappings between scientific invention and artistic interpretation

This is a report to the AHRC's ICT in Arts and Humanities Research Programme. This report stems from a project which aimed to produce a series of mappings between advanced imaging information and communications technologies (ICT) and needs within visual arts research. A secondary aim was to demonstrate the feasibility of a structured approach to establishing such mappings. The project was carried out over 2006, from January to December, by the visual arts centre of the Arts and Humanities Data Service (AHDS Visual Arts).1 It was funded by the Arts and Humanities Research Council (AHRC) as one of the Strategy Projects run under the aegis of its ICT in Arts and Humanities Research programme. The programme, which runs from October 2003 until September 2008, aims ‘to develop, promote and monitor the AHRC’s ICT strategy, and to build capacity nation-wide in the use of ICT for arts and humanities research’.2 As part of this, the Strategy Projects were intended to contribute to the programme in two ways: knowledge-gathering projects would inform the programme’s Fundamental Strategic Review of ICT, conducted for the AHRC in the second half of 2006, focusing ‘on critical strategic issues such as e-science and peer-review of digital resources’. Resource-development projects would ‘build tools and resources of broad relevance across the range of the AHRC’s academic subject disciplines’.3 This project fell into the knowledge-gathering strand. The project ran under the leadership of Dr Mike Pringle, Director, AHDS Visual Arts, and the day-to-day management of Polly Christie, Projects Manager, AHDS Visual Arts. The research was carried out by Dr Rupert Shepherd

The lifecycle of provenance metadata and its associated challenges and opportunities

This chapter outlines some of the challenges and opportunities associated with adopting provenance principles and standards in a variety of disciplines, including data publication and reuse, and information sciences

The Semantic Grid: A future e-Science infrastructure

e-Science offers a promising vision of how computer and communication technology can support and enhance the scientific process. It does this by enabling scientists to generate, analyse, share and discuss their insights, experiments and results in an effective manner. The underlying computer infrastructure that provides these facilities is commonly referred to as the Grid. At this time, there are a number of grid applications being developed and there is a whole raft of computer technologies that provide fragments of the necessary functionality. However there is currently a major gap between these endeavours and the vision of e-Science in which there is a high degree of easy-to-use and seamless automation and in which there are flexible collaborations and computations on a global scale. To bridge this practice–aspiration divide, this paper presents a research agenda whose aim is to move from the current state of the art in e-Science infrastructure, to the future infrastructure that is needed to support the full richness of the e-Science vision. Here the future e-Science research infrastructure is termed the Semantic Grid (Semantic Grid to Grid is meant to connote a similar relationship to the one that exists between the Semantic Web and the Web). In particular, we present a conceptual architecture for the Semantic Grid. This architecture adopts a service-oriented perspective in which distinct stakeholders in the scientific process, represented as software agents, provide services to one another, under various service level agreements, in various forms of marketplace. We then focus predominantly on the issues concerned with the way that knowledge is acquired and used in such environments since we believe this is the key differentiator between current grid endeavours and those envisioned for the Semantic Grid