Databases in Quantum Chemistry

Last week I attended the workshop "Databases in Quantum Chemistry: Validation of methods and software, and repositories of reference computational results" taking place at the ZCAM in Zaragoza.

"The workshop is devoted to address the issues related to databasing in Quantum Chemistry. A number of international experts has been invited to discuss the more relevant points in a flexible set up, with the objective of reaching a consensus view about the degree of necessity of organized repositories of high-level quantum chemical data, as well as the technical problems associated to their design, construction and maintenance"

The workshop started with talks dealing with the needs in quantum chemistry. Although the disussions seemed to indicate that these were many and diverse, there was a general agreement that calculations at the time of publication could benefit from a space to be shared openly.

The following talks described current initiatives and experiences. My presentation "Implementing data repository services: issues and lessons learned from case studies" aimed to share some of the experiences from projects like EIDCSR or Sudamih.

Peter Murray-Rust has nicely described the workshop on a blog post. The main outcome is the set-up of the Quixote Project and the aim of having a prototype repository in one month. Very exciting!

Data management and curation cost modelling

The final report of the Keeping Research Data Safe 2 (KRDS2) project has now been published delivering a survey of data preservation costs, an enhanced curation activity model, four in-depth case studies and a benefits framework .

Oxford, and in particular the research groups participating in EIDCSR, participated as one of the case studies. For this exercise cost information was gathered on activities related to generation of data, local data management as well as the curatorial activities undertaken as part of EIDCSR such as metadata management and long-term archiving.

It is hard to make any inferences from these costs as they represent a snapshoot in time of one particular research project. Nonetheless, the Oxford costs information revealed that:

• generating research data can be extremely expensive,
• local data management may be modestly resourced in comparison with the value of the data,
• start-up curation services, i.e. curation services in the process of development, can also be expensive,
• the cost of established data management services, such as the long-term filestore, can be be rather low in comparison to those services in the process of development.

The report contains more detailed information about the Oxford case study as well as the others including the UK Data Archive, the Archaeology Data Service and the National Digital Archive of Datasets.

A new interesting project: Data Management for Bio-Imaging

A new data management project funded by JISC known as Data Management for Bio-Imaging has just created a wiki that will contain relevant information about the project.

The aim of the project is to generate better understanding and planning of data management for bio-imaging within the John Innes Centre

The project plans to document the data flows and infrastructure in the Coen Lab and the JISC Bio-Imaging service. In both cases they use sophisticated instruments such as light microscopy, CCD systems and confocal microscopy generating terabytes of imaging data.

To address their data management needs they are deploying an Open Microscopy Environment known as OMERO which features like:

- Managing and organizing
- Search&Browsing
- 3D Projection
- Metadata, annotation, tagging
- Share, Export, Import

In addition to this, they will train users, including post-docs, to use the system as well as defining strategies to handle user acceptance and encourage image processing.

This is an extremely interesting activity and we´ll surely keep a close eye.

Update on recent data related activities

The Australian National Data Service (ANDS) has recently launched two new services: register my data and identify my data. These services allow researchers to upload descriptions of their datasets for these to be published and to have persistent identifiers for their datasets to enable continuity of access.

ANDS also advertises on their website that they will be working with a number of research projects to assist them with their data management.

The Open Data Commons, a project from the Open Knowledge Foundation(OKF), has just released v1.0 of their Open Database licence, an open share alike licence for data and databases. It allows users to freely share, edit and use a database while maintaining freedom from other. The licence only governs the rights of the database and not the contents which in some case can be covered by other rights.

The OKF has also started a project for distributed storage called Open Data Grid for an open distributed grid for open data.