Grid tool integration within the eMinerals Project

In this article we describe the eMinerals mini grid, which is now running in production mode. Thisis an integration of both compute and data components, the former build upon Condor, PBS and thefunctionality of Globus v2, and the latter being based on the combined use of the Storage ResourceBroker and the CCLRC data portal. We describe how we have integrated the middleware components,and the different facilities provided to the users for submitting jobs within such an environment. We willalso describe additional functionality we found it necessary to provide ourselves

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

Analysis and Synthesis of Metadata Goals for Scientific Data

The proliferation of discipline-specific metadata schemes contributes to artificial barriers that can impede interdisciplinary and transdisciplinary research. The authors considered this problem by examining the domains, objectives, and architectures of nine metadata schemes used to document scientific data in the physical, life, and social sciences. They used a mixed-methods content analysis and Greenberg’s (2005) metadata objectives, principles, domains, and architectural layout (MODAL) framework, and derived 22 metadata-related goals from textual content describing each metadata scheme. Relationships are identified between the domains (e.g., scientific discipline and type of data) and the categories of scheme objectives. For each strong correlation (\u3e0.6), a Fisher’s exact test for nonparametric data was used to determine significance (p \u3c .05). Significant relationships were found between the domains and objectives of the schemes. Schemes describing observational data are more likely to have “scheme harmonization” (compatibility and interoperability with related schemes) as an objective; schemes with the objective “abstraction” (a conceptual model exists separate from the technical implementation) also have the objective “sufficiency” (the scheme defines a minimal amount of information to meet the needs of the community); and schemes with the objective “data publication” do not have the objective “element refinement.” The analysis indicates that many metadata-driven goals expressed by communities are independent of scientific discipline or the type of data, although they are constrained by historical community practices and workflows as well as the technological environment at the time of scheme creation. The analysis reveals 11 fundamental metadata goals for metadata documenting scientific data in support of sharing research data across disciplines and domains. The authors report these results and highlight the need for more metadata-related research, particularly in the context of recent funding agency policy changes

User Guided Design: Building Confidence in Engineering Data Publication

Advances in imaging technology have generated large volumetric datasets in the field of petroleum engineering. To address the need to share this data, a multidisciplinary team developed the Digital Rocks Portal. This paper describes the protocol for conducting the user experience study, analyzing the results, and the methods to improve the researcher’s experience and enhance the quality of the data publications.Paper was presented at SciDataCon 2016 in Denver, ColoradoTexas Advanced Computing Center (TACC

Building a Disciplinary, World-Wide Data Infrastructure

Sharing scientific data, with the objective of making it fully discoverable, accessible, assessable, intelligible, usable, and interoperable, requires work at the disciplinary level to define in particular how the data should be formatted and described. Each discipline has its own organization and history as a starting point, and this paper explores the way a range of disciplines, namely materials science, crystallography, astronomy, earth sciences, humanities and linguistics get organized at the international level to tackle this question. In each case, the disciplinary culture with respect to data sharing, science drivers, organization and lessons learnt are briefly described, as well as the elements of the specific data infrastructure which are or could be shared with others. Commonalities and differences are assessed. Common key elements for success are identified: data sharing should be science driven; defining the disciplinary part of the interdisciplinary standards is mandatory but challenging; sharing of applications should accompany data sharing. Incentives such as journal and funding agency requirements are also similar. For all, it also appears that social aspects are more challenging than technological ones. Governance is more diverse, and linked to the discipline organization. CODATA, the RDA and the WDS can facilitate the establishment of disciplinary interoperability frameworks. Being problem-driven is also a key factor of success for building bridges to enable interdisciplinary research.Comment: Proceedings of the session "Building a disciplinary, world-wide data infrastructure" of SciDataCon 2016, held in Denver, CO, USA, 12-14 September 2016, to be published in ICSU CODATA Data Science Journal in 201

Semantic Support for Computational Land-Use Modelling

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BioModels Database: An enhanced, curated and annotated resource for published quantitative kinetic models

Background: Quantitative models of biochemical and cellular systems are used to answer a variety of questions in the biological sciences. The number of published quantitative models is growing steadily thanks to increasing interest in the use of models as well as the development of improved software systems and the availability of better, cheaper computer hardware. To maximise the benefits of this growing body of models, the field needs centralised model repositories that will encourage, facilitate and promote model dissemination and reuse. Ideally, the models stored in these repositories should be extensively tested and encoded in community-supported and standardised formats. In addition, the models and their components should be cross-referenced with other resources in order to allow their unambiguous identification. Description: BioModels Database http://www.ebi.ac.uk/biomodels/ is aimed at addressing exactly these needs. It is a freely-accessible online resource for storing, viewing, retrieving, and analysing published, peer-reviewed quantitative models of biochemical and cellular systems. The structure and behaviour of each simulation model distributed by BioModels Database are thoroughly checked; in addition, model elements are annotated with terms from controlled vocabularies as well as linked to relevant data resources. Models can be examined online or downloaded in various formats. Reaction network diagrams generated from the models are also available in several formats. BioModels Database also provides features such as online simulation and the extraction of components from large scale models into smaller submodels. Finally, the system provides a range of web services that external software systems can use to access up-to-date data from the database. Conclusions: BioModels Database has become a recognised reference resource for systems biology. It is being used by the community in a variety of ways; for example, it is used to benchmark different simulation systems, and to study the clustering of models based upon their annotations. Model deposition to the database today is advised by several publishers of scientific journals. The models in BioModels Database are freely distributed and reusable; the underlying software infrastructure is also available from SourceForge https://sourceforge.net/projects/biomodels/ under the GNU General Public License