1,721,001 research outputs found
The rearrangement of cyclopropyl carbenes
No full textThis work has been divided into two parts. The first part was concerned with experimental studies on the rearrangement of cyclopropyl carbenes, generated by the decomposition of the p-toluene sulphonyl hydrazones ofcyclopropyl aldehydes and ketones at 135 - 140° in an alkaline aprotic medium.Cyclopropane carboxaldehyde p-toluene sulphonyl hydrazone itself gives rise mainly to cyclobutene. The direction of ring opening has been determined from a study of asymmetrically substituted cyclopropyl carbenes, The substitution pattern in the product cyclobutenes indicated that the least substituted bond of the cyclopropane ring was migrating preferentially during the rearrangement.Cis-2-methyl cis-3-vinyl cyclopropyl carbene was studied in order to gain some insight into the spin state in which variously substituted cyclopropyl carbenes react. The results indicated that a substantial amount of the reaction was occurring via the triplet state.Part Two has involved an attempt to simulate the rearrangement theoretically, using the method of CNDO (Complete Neglect of Differential Overlap) for molecular orbital calculations.Methods were developed for describing the reaction pathway in terms of cartesian coordinates suitable for use with the computer programme for the CNDO calculations.The CNDO method was evaluated by determining the barriers to rotation in various cyclopropyl compounds. Reasonably satisfactory values were obtained, so the rearrangement itself was studied. Although the results obtained were not in accord with the experimental observations on the preferred direction of ring-opening, a number of useful points emerged, which assisted in the evaluation of the experimental part
Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences
No full textRecently, 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
Diverse perceptions of smart spaces
No full textThis is the era of smart technology and of ‘smart’ as a meme, so we have run three workshops to examine the ‘smart’ meme and the exploitation of smart environments. The literature relating to smart spaces focuses primarily on technologies and their capabilities. Our three workshops demonstrated that we require a stronger user focus if we are advantageously to exploit spaces ascribed as smart: we examined the concept of smartness from a variety of perspectives, in collaboration with a broad range of contributors. We have prepared this monograph mainly to report on the third workshop, held at Bournemouth University in April 2012, but do also consider the lessons learned from all three. We conclude with a roadmap for a fourth (and final) workshop, which is intended to emphasise the overarching importance of the humans using the spac
AI3SD AI in Materials Discovery Workshop Report 2019
No full textThis workshop was a half-day event hosted at the University of Southampton, with the focus of the event being the use of AI in materials discovery and innovation. The event was structured with an introductory talk followed by 5 keynote sessions from experts in the materials field. These talks were separated by a coffee break giving participants time to network. This workshop is one in a series of events hosted by the AI3SD Network designed to provide a platform for discussion, innovation and collaboration for using AI in scientific discovery. The events bring together researchers and experts to disseminate knowledge and allow new connections to flourish
Cheminformatics and the Semantic Web: adding value with linked data and enhanced provenance
No full textCheminformatics is evolving from being a field of study associated primarily with drug discovery into a discipline that embraces the distribution, management, access, and sharing of chemical data. The relationship with the related subject of bioinformatics is becoming stronger and better defined, owing to the influence of Semantic Web technologies, which enable researchers to integrate heterogeneous sources of chemical, biochemical, biological, and medical information. These developments depend on a range of factors: the principles of chemical identifiers and their role in relationships between chemical and biological entities; the importance of preserving provenance and properly curated metadata; and an understanding of the contribution that the Semantic Web can make at all stages of the research lifecycle. The movements toward open access, open source, and open collaboration all contribute to progress toward the goals of integration
eScience Infrastructures in Physical Chemistry
No full textAs the volume of data associated with scientific research has exploded over recent years, the use of digital infrastructures to support this research and the data underpinning it has increased significantly. Physical chemists have been making use of eScience infrastructures since their conception, but in the last five years their usage has increased even more. While these infrastructures have not greatly affected the chemistry itself, they have in some cases had a significant impact on how the research is undertaken. The combination of the human effort of collaboration to create open source software tools and semantic resources, the increased availability of hardware for the laboratories, and the range of data management tools available has made the life of a physical chemist significantly easier. This review considers the different aspects of eScience infrastructures and explores how they have improved the way in which we can conduct physical chemistry research
Data curation issues in the chemical sciences
No full textGiven the current emphasis on the diligent management of research data, it is almost self-evident that curation should be a fundamental aspect of the research practice in the chemical sciences. An essential ingredient in the curation process is metadata: descriptive information and classification labels that group related items, provide context and facilitate the reuse of specified research outputs. In our view, the single most important function of metadata is to capture context. Problems can and do arise later in the research cycle if researchers do not capture the correct context as they record their experiments and acquire their data, so curation is naturally most effective when researchers capture metadata at source. However, researchers perceive curation as a burden, raising a range of issues that we examine generically and with regard specifically to the challenges that the burden of creation presents in the chemical sciences. We examine the significance of training in data management and explore the potential role for librarians. We also consider the issues relating to the deployment of controlled vocabularies. We conclude with the view that chemists have yet to take full advantage of the extra opportunities created by effective curation, emphasising the importance of capturing contextual information at the earliest possible stage: at source
Creating context for the experiment record. User-defined metadata: investigations into metadata usage in the LabTrove ELN
No full textThe drive toward more transparency in research, the growing willingness to make data openly available, and the reuse of data to maximize the return on research investment all increase the importance of being able to find information and make links to the underlying data. The use of metadata in Electronic Laboratory Notebooks (ELNs) to curate experiment data is an essential ingredient for facilitating discovery. The University of Southampton has developed a Web browser-based ELN that enables users to add their own metadata to notebook entries. A survey of these notebooks was completed to assess user behavior and patterns of metadata usage within ELNs, while user perceptions and expectations were gathered through interviews and user-testing activities within the community. The findings indicate that while some groups are comfortable with metadata and are able to design a metadata structure that works effectively, many users are making little attempts to use it, thereby endangering their ability to recover data in the future. A survey of patterns of metadata use in these notebooks, together with feedback from the user community, indicated that while a few groups are comfortable with metadata and are able to design a metadata structure that works effectively, many users adopt a “minimum required” approach to metadata. To investigate whether the patterns of metadata use in LabTrove were unusual, a series of surveys were undertaken to investigate metadata usage in a variety of platforms supporting user-defined metadata. These surveys also provided the opportunity to investigate whether interface designs in these other environments might inform strategies for encouraging metadata creation and more effective use of metadata in LabTrov
Creating context for the experiment record: user-defined metadata
No full textThe drive towards more transparency in research and open data increases the importance of being able to find information and make links to the data. Metadata is an essential ingredient for facilitating discovery and is used in Electronic Laboratory Notebooks to curate experiment data and associated entries with descriptive information and classification labels that can be used for aggregation and identification. Machine-generated metadata helps with facilitating metadata exchange and enabling interoperability, but such metadata is not necessarily in a form friendly for the humans that also need it. A survey of metadata usage in an ELN developed at the University of Southampton indicates many users do not use metadata effectively. Whilst some groups are comfortable with metadata and are able to design a metadata structure that works effectively, many users have no knowledge of where to start to define metadata or even an understanding of what it is and why it is useful. The metadata used within the notebooks is dominated by a few categories, in particular materials, data formats, and instruments. Further investigation is under way to determine whether this pattern of metadata use is common in other online environments, whether users are more likely to create certain types of metadata, and whether lessons can be learned from other environments to encourage metadata use. These findings will contribute to strategies for encouraging and improving metadata use in ELNs such as improved interface designs, user education, standard schema designs, and encouraging collaboration between same-discipline groups to promote consistency and best practices
Laboratory notebooks in the digital era: the role of ELNs in record keeping for chemistry and other sciences
No full textEgyptian evidence of scientific records dates back almost 50 centuries. In more recent times da Vinci and Faraday provide role models for scrupulous recording of ideas, observations, and conclusions. Their medium was paper, but despite the quality of their notebooks, we cannot turn the clock back. Our primary purpose is to review the influences of the digital era on scientific record keeping. We examine the foundations of the emerging opportunities for preserving and curating electronic records focussing on electronic laboratory notebooks (ELNs), with an emphasis on their characteristics and usability.<br/
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