Small Database Meeting: Warwick University, April 20, 2015

Organizer: Prof. Rob Deeth (Warwick Univ.)

Summary of the discussion

Today we have held the small database meeting at Univ. Warwick, where we have discussed about the technical details of how to setup the SPINSTATE database, and what is needed.

There will be two phases, one in which the Chair will ask a number of interested parties to make a draft for the minimum requirements of technical and scientific details that is needed for other researchers being able to reproduce scientific data. Of course, this depends on the technique (both experimental ones like Raman or Mössbauer spectroscopy, NMR, EPR, EXAFS, XAS, and computational like DFT, CCSD(T), MR-CI, etc.). At the moment there does not exist such a list in general (except for e.g. crystal structures where a CIF file is present, or the PDB for protein structures, that are accepted by the community). We need to setup this consensus for being able to enter the database entries with the minimum level of detail needed for reproducability.

In the coming months the Chair will ask a number of people for helping to write a draft for these different techniques (and assign one person as rapporteur); during the Belgrade meeting these drafts will be discussed and hopefully (after possible amendments) approved, so we can prepare a White Paper on it. This will then be posted on the ECOSTBio website, and will be send to scientific journals for taking it into consideration as general policy.

Related to it, we decided that we want to setup a node in Girona for the ioChem-BD platform, which can be used for computational chemistry, to obtain the relevant data automatically, and be made public to the general scientific public after publication of the papers. And we aim at including experimental data (such as spectra) within the same framework as well, which can then be interchanged with ChemSpider (hosted at the Royal Society of Chemistry) in order to curate the data obtained in the Action as well after the end of the CM1305 Action. One of the two main people responsible for ChemSpider was present at the meeting as well, who seemed to be happy and cooperative with the aims of setting up the SPINSTATE database.
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