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

Third Annual Foreign Acquisitions Workshop: Improving Access to Foreign Gray Literature

The theme of the Third Annual Foreign Acquisitions Workshop was the acquisition of and access to foreign (non-U.S.) gray literature. Individual presentations addressed general topics related to the value and scope of gray literature, specialized and foreign gray-literature sources, intellectual property issues, and U.S. Federal Agency activities. Additional topics focused on electronic access and evaluation techniques and the current and potential uses of networking technology. The workshop papers are presented in their entirety or in abstract or outline form. Appendices include a listing of databases that include foreign gray literature, a bibliography, and a report on U.S.-Japan cooperation in the use of scientific and technical information

Nanoinformatics knowledge infrastructures: bringing efficient information management to nanomedical research

Nanotechnology represents an area of particular promise and significant opportunity across multiple scientific disciplines. Ongoing nanotechnology research ranges from the characterization of nanoparticles and nanomaterials to the analysis and processing of experimental data seeking correlations between nanoparticles and their functionalities and side effects. Due to their special properties, nanoparticles are suitable for cellular-level diagnostics and therapy, offering numerous applications in medicine, e.g. development of biomedical devices, tissue repair, drug delivery systems and biosensors. In nanomedicine, recent studies are producing large amounts of structural and property data, highlighting the role for computational approaches in information management. While in vitro and in vivo assays are expensive, the cost of computing is falling. Furthermore, improvements in the accuracy of computational methods (e.g. data mining, knowledge discovery, modeling and simulation) have enabled effective tools to automate the extraction, management and storage of these vast data volumes. Since this information is widely distributed, one major issue is how to locate and access data where it resides (which also poses data-sharing limitations). The novel discipline of nanoinformatics addresses the information challenges related to nanotechnology research. In this paper, we summarize the needs and challenges in the field and present an overview of extant initiatives and efforts

Collaborative yet independent: Information practices in the physical sciences

In many ways, the physical sciences are at the forefront of using digital tools and methods to work with information and data. However, the fields and disciplines that make up the physical sciences are by no means uniform, and physical scientists find, use, and disseminate information in a variety of ways. This report examines information practices in the physical sciences across seven cases, and demonstrates the richly varied ways in which physical scientists work, collaborate, and share information and data. This report details seven case studies in the physical sciences. For each case, qualitative interviews and focus groups were used to understand the domain. Quantitative data gathered from a survey of participants highlights different information strategies employed across the cases, and identifies important software used for research. Finally, conclusions from across the cases are drawn, and recommendations are made. This report is the third in a series commissioned by the Research Information Network (RIN), each looking at information practices in a specific domain (life sciences, humanities, and physical sciences). The aim is to understand how researchers within a range of disciplines find and use information, and in particular how that has changed with the introduction of new technologies

Challenges in Complex Systems Science

FuturICT foundations are social science, complex systems science, and ICT. The main concerns and challenges in the science of complex systems in the context of FuturICT are laid out in this paper with special emphasis on the Complex Systems route to Social Sciences. This include complex systems having: many heterogeneous interacting parts; multiple scales; complicated transition laws; unexpected or unpredicted emergence; sensitive dependence on initial conditions; path-dependent dynamics; networked hierarchical connectivities; interaction of autonomous agents; self-organisation; non-equilibrium dynamics; combinatorial explosion; adaptivity to changing environments; co-evolving subsystems; ill-defined boundaries; and multilevel dynamics. In this context, science is seen as the process of abstracting the dynamics of systems from data. This presents many challenges including: data gathering by large-scale experiment, participatory sensing and social computation, managing huge distributed dynamic and heterogeneous databases; moving from data to dynamical models, going beyond correlations to cause-effect relationships, understanding the relationship between simple and comprehensive models with appropriate choices of variables, ensemble modeling and data assimilation, modeling systems of systems of systems with many levels between micro and macro; and formulating new approaches to prediction, forecasting, and risk, especially in systems that can reflect on and change their behaviour in response to predictions, and systems whose apparently predictable behaviour is disrupted by apparently unpredictable rare or extreme events. These challenges are part of the FuturICT agenda

Security Applications for Converging Technologies - Impact on the Constitutional State and the Legal order

In this study we investigate the impact of converging technologies on legal practice and criminology in a forward looking study intended for practitioners and policy makers in the field of legislation, crime prevention, and law enforcement. We look at a 15 years timeframe and discuss the scientific and technical progress in various domains as well as the ethical, legal, and policy dilemmas involved.

SciTech News Volume 71, No. 1 (2017)

Columns and Reports From the Editor 3 Division News Science-Technology Division 5 Chemistry Division 8 Engineering Division Aerospace Section of the Engineering Division 9 Architecture, Building Engineering, Construction and Design Section of the Engineering Division 11 Reviews Sci-Tech Book News Reviews 12 Advertisements IEEE