I blogged about this two years ago and thought a brief update might be in order now. To support the discussions here, I often perform calculations, and most of these are then deposited into a DSpace digital repository, along with metadata. Anyone wishing to have the full details of any calculation can retrieve these from the repository. Now in 2012, such repositories are more important than ever.
In the UK, the main funding organisations are increasingly requiring researchers to deposit their primary data in such open archives, and some disciplines are better than others at this (chemistry does not rank very highly in general however in terms of deposition of data). Our DSpace server is a local one running at Imperial College, but a few months back I became aware of Figshare, which aspires to operate on a much wider and more general scale. So I have injected one of the calculations reported in another post (the IRC for the sodium tolyl thiolate reaction with dichlorobutenone) into Figshare, making use of the API which has recently been developed for this purpose and implemented by Matt Harvey. As with DSspace, it issues a DOI, which can be then quoted wherever appropriate (and particularly in scientific articles). This particular deposition is 10.6084/m9.figshare.93096
This repository is still undergoing a lot of development, but already one can see many interesting features, such as export to Endnote or Mendeley, and a QR barcode for devices with cameras. I would encourage anyone who regularly generates e.g. computational chemistry data, or knows a group that does, to encourage them to make use of such facilities.
Postscript: If you have a look at this deposition in Figshare you may already notice some of the developments I note above. Matt Harvey (who, with Mark Hahnel of Figshare, developed our publish script) has added to the entry:
* A data descriptor document URL
* Wikipedia and pubchem links (automatically resolved from Inchi/Key searches)
* Links to chemspider searches
* Links to all other objects in the Spectra DSpace repository with a common Inchi/Key
Tags: API, Chemical IT, Chemspider, computational chemistry, Digital respository, Imperial College, InChI Key, Mark Hahnel, Matt Harvey, opendata, pubchem, QRCode, Skolnik, United Kingdom, wikipedia
[…] repositories. An update to the update. A third digital repository has been added to the two I described before. Chempound is a free open-source repository which (unlike DSpace and Figshare) […]