Extracting, Transforming and Archiving Scientific Data

It is becoming common to archive research datasets that are not only large but also numerous. In addition, their corresponding metadata and the software required to analyse or display them need to be archived. Yet the manual curation of research data can be difficult and expensive, particularly in very large digital repositories, hence the importance of models and tools for automating digital curation tasks. The automation of these tasks faces three major challenges: (1) research data and data sources are highly heterogeneous, (2) future research needs are difficult to anticipate, (3) data is hard to index. To address these problems, we propose the Extract, Transform and Archive (ETA) model for managing and mechanizing the curation of research data. Specifically, we propose a scalable strategy for addressing the research-data problem, ranging from the extraction of legacy data to its long-term storage. We review some existing solutions and propose novel avenues of research.Comment: 8 pages, Fourth Workshop on Very Large Digital Libraries, 201

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

Enhancing speed and scalability of the ParFlow simulation code

Regional hydrology studies are often supported by high resolution simulations of subsurface flow that require expensive and extensive computations. Efficient usage of the latest high performance parallel computing systems becomes a necessity. The simulation software ParFlow has been demonstrated to meet this requirement and shown to have excellent solver scalability for up to 16,384 processes. In the present work we show that the code requires further enhancements in order to fully take advantage of current petascale machines. We identify ParFlow's way of parallelization of the computational mesh as a central bottleneck. We propose to reorganize this subsystem using fast mesh partition algorithms provided by the parallel adaptive mesh refinement library p4est. We realize this in a minimally invasive manner by modifying selected parts of the code to reinterpret the existing mesh data structures. We evaluate the scaling performance of the modified version of ParFlow, demonstrating good weak and strong scaling up to 458k cores of the Juqueen supercomputer, and test an example application at large scale.Comment: The final publication is available at link.springer.co

trackr: A Framework for Enhancing Discoverability and Reproducibility of Data Visualizations and Other Artifacts in R

Research is an incremental, iterative process, with new results relying and building upon previous ones. Scientists need to find, retrieve, understand, and verify results in order to confidently extend them, even when the results are their own. We present the trackr framework for organizing, automatically annotating, discovering, and retrieving results. We identify sources of automatically extractable metadata for computational results, and we define an extensible system for organizing, annotating, and searching for results based on these and other metadata. We present an open-source implementation of these concepts for plots, computational artifacts, and woven dynamic reports generated in the R statistical computing language

Enhancing Workflow with a Semantic Description of Scientific Intent

Peer reviewedPreprin

CHORUS Deliverable 3.3: Vision Document - Intermediate version

The goal of the CHORUS vision document is to create a high level vision on audio-visual search engines in order to give guidance to the future R&D work in this area (in line with the mandate of CHORUS as a Coordination Action). This current intermediate draft of the CHORUS vision document (D3.3) is based on the previous CHORUS vision documents D3.1 to D3.2 and on the results of the six CHORUS Think-Tank meetings held in March, September and November 2007 as well as in April, July and October 2008, and on the feedback from other CHORUS events. The outcome of the six Think-Thank meetings will not just be to the benefit of the participants which are stakeholders and experts from academia and industry – CHORUS, as a coordination action of the EC, will feed back the findings (see Summary) to the projects under its purview and, via its website, to the whole community working in the domain of AV content search. A few subjections of this deliverable are to be completed after the eights (and presumably last) Think-Tank meeting in spring 2009

User Applications Driven by the Community Contribution Framework MPContribs in the Materials Project

This work discusses how the MPContribs framework in the Materials Project (MP) allows user-contributed data to be shown and analyzed alongside the core MP database. The Materials Project is a searchable database of electronic structure properties of over 65,000 bulk solid materials that is accessible through a web-based science-gateway. We describe the motivation for enabling user contributions to the materials data and present the framework's features and challenges in the context of two real applications. These use-cases illustrate how scientific collaborations can build applications with their own "user-contributed" data using MPContribs. The Nanoporous Materials Explorer application provides a unique search interface to a novel dataset of hundreds of thousands of materials, each with tables of user-contributed values related to material adsorption and density at varying temperature and pressure. The Unified Theoretical and Experimental x-ray Spectroscopy application discusses a full workflow for the association, dissemination and combined analyses of experimental data from the Advanced Light Source with MP's theoretical core data, using MPContribs tools for data formatting, management and exploration. The capabilities being developed for these collaborations are serving as the model for how new materials data can be incorporated into the Materials Project website with minimal staff overhead while giving powerful tools for data search and display to the user community.Comment: 12 pages, 5 figures, Proceedings of 10th Gateway Computing Environments Workshop (2015), to be published in "Concurrency in Computation: Practice and Experience