Research data management in Computational and Experimental Molecular science.

A connected set of modular components:

1. Two-way facing Web-based organisers (ELN), interfacing to e.g.
   • The College HPC unit (which generates the data) and
   • A (DSpace-based) digital repository for curation of the research outputs.
2. Stand-alone command-line tools for repository injection, including metadata generation
3. User-templates for querying the repository and assembling a Table/Figure/Scheme (a datument) for use in Journal articles, presentations, lecture notes, blogs.
   • The templates include all the code needed to invoke visualisation software (e.g. JSmol)
   • In the future, prepare for epub3 and other active formats
4. This collection of tools to serve as a test bed for testing, evaluating and deploying RDM solutions in molecular sciences via:
   1. An easily deployed and documented open-source software installer for the Web-based organiser (ELN)
   2. A set of software extensions which can be fitted to e.g. DSpace repositories for landing page machine actions
   3. An open-source User-template library for datument creation in molecular sciences
   4. Repository synchronisation using SWORD
   5. Use-case examples
5. Case-use analysis to explore modular re-use in other subject areas.