Comb-e-Chem: an e-science research project

The background to the Comb-e-Chem e-Science pilot project funded under the UK-Science Programme is presented and the areas being addresses within chemistry and more specifically combinatorial chemistry are discussed. The ways in which the ideas underlying the application of computer technology can improve the production, analysis and dissemination of chemical information and knowledge in a collaborative environment are discussed

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

Logs, blogs and pods: smart electronic laboratory notebooks

The Southampton experiences in developing a semantic electronic laboratory notebook for synthetic organic chemistry and a web 2.0 style laboratory Blog Book are introduced and discussed in the context of the Smart Laboratory

Mass transfer enhancement produced by laser induced cavitation

A microelectrode is used to measure the mass transfer perturbation and characteristics during the growth and subsequent collapse of a single bubble (which, following its initial expansion, achieved a maximum radius, Rm, of not, vert, similar500–1000 ?m). This mass transfer enhancement was associated with the forced convection, driven by bubble motion, as the result of a single cavitation event generated by a laser pulse beneath a 25 ?m diameter Au microelectrode. Evidence for bubble growth and rebound is gained from the electrochemical and acoustic measurements. This is supported with high-speed video footage of the events generated. A threshold for the formation of large cavitation bubbles in electrolyte solutions is suggested

Designing experiments for an application in laser and surface Chemistry

We consider the design used to collect data for a Second Harmonic Generation (SHG) experiment, where the behaviour of interfaces between two phases, for example the surface of a liquid, is investigated. These studies have implications in surfactants, catalysis, membranes and electrochemistry. Ongoing work will be described in designing experiments to investigate nonlinear models used to represent the data, relating the intensity of the SHG signal to the polarisation angles of the polarised light beam. The choice of design points and their effect on parameter estimates is investigated. Various designs and the current practice of using equal-spaced levels are investigated, and their relative merits compared on the basis of the overall aim of the chemical study

Investigating the use of Virtual Learning Environments by teachers in schools and colleges

Investigating the use of Virtual Learning Environments by teachers in schools and college

Scientific and technical data sharing: a trading perspective

It is arguably a precept that the open sharing of data maximises the scientific utility of the research that generated that data. Indeed, progress depends on individual scientists being able to build on the results produced by others. The means to facilitate sharing undoubtedly exist, but various studies have identified reluctance among researchers to share information with their peers, at least until the professional priorities of the original researchers have been accommodated. With a view to encouraging less inhibited collaboration, we appraise the processes of data exchange from the perspective of a trading environment and consider how data exchanges might promote (or perhaps hinder) collaboration in data-rich scientific research disciplines and how such an exchange might be set up. We suggest an exchange with trusted brokers (akin to the commodity markets) as a way to overcome the challenges of the current environment. We conclude by encouraging the scientific and technical community to debate the merits of a trading perspective on data sharing and exchange

CombeChem

Presentation is a very brief summary of the CombeChem project given as part of the EPSRC final review evaluation proces

From e-Science to Publication@Source

Self Archiving is not yet a popular route in Chemistry. However the Comb-e-Chem e-Science programme is showing the importance of collecting and maintaining a full digitally available record of the research from laboratory through analysis to published document using the Grid. This highlights the importance of self archiving not only published documents but the data that lies behind these documents