I have mentioned the Amsterdam manifesto before on these pages. It is worth repeating the eight simple principles:
- Data should be considered citable products of research.
- Such data should be held in persistent public repositories.
- If a publication is based on data not included with the article, those data should be cited in the publication.
- A data citation in a publication should resemble a bibliographic citation and be located in the publication’s reference list.
- Such a data citation should include a unique persistent identifier (a DataCite DOI recommended, or other persistent identifiers already in use within the community).
- The identifier should resolve to a page that either provides direct access to the data or information concerning its accessibility. Ideally, that landing page should be machine-actionable to promote interoperability of the data.
- If the data are available in different versions, the identifier should provide a method to access the previous or related versions.
- Data citation should facilitate attribution of credit to all contributors
I just gave a talk at the ACS meeting in Dallas which touched upon the need to emancipate data according to these principles. My talk, in case you are interested, focused particularly upon item 6 above.
Just after my talk I heard that crystallographic data was about to be emancipated (my phrase) and so I was interested to find out what this might mean, and how many of the above principles were being adhered to. Indeed, it is an interesting test to apply to any chemistry data that you might find out there. Thus 10.5517/cc10ftfp is the DOI of a recently published crystal data structure. This adheres to points 1-3 and 5 above, and probably also 8. As I have already noted, 6 is the interesting one! So let’s go to the landing page and see what we find.
Firstly, note that you do not need any sort of access code to get to this page, it is open to all. But it is after all just a landing page, not actual data. Next, click on the Download button, and you get asked to identify yourself by providing a name, email address and affiliation as mandatory fields, as well as agreeing to conditions of use. I reproduce these conditions here:
“Individual CIF data sets are provided freely by the CCDC on the understanding that they are used for bona fide research purposes only. They may contain copyright material of the CCDC or of third parties, and may not be copied or further disseminated in any form, whether machine-readable or not, except for the purpose of generating routine backup copies on your local computer system“.
As with most such conditions, it is what one cannot do that is most interesting.
- Teach, as for example incorporating the data into lecture notes
- Make a copy, e.g. to place into this blog (is this for research purposes?)
- Do bona fide research purposes in fact allow a copy to be made, or does the second sentence over-ride the first in this regard, since it lists exclusions and research copying is not an exclusion.
- Judging from the landing page, it is pretty much impossible for any machine action to take place (item 6 in the Amsterdam manifesto). Even though the data is machine actionable, the landing page pretty much prevents this from happening.
What did cause my eyebrows to shoot up was that I have to reveal my full identity and affiliation (which appears not to be actually checked) in order to get the data. Think about this. Do journals ask for this information when you download an article from them? (OK, they probably know your affiliation). Which scientist is reading which article (or viewing which data) could be construed as sensitive information after all. So why in order to acquire crystal data do you have to provide personal information? Surely, looking at data should be a private process if one wants it to be?
The release of crystal data in this manner, with a decent partial adherence to the Amsterdam Manifesto is an excellent start; this data after all is well curated and of high value. But I must call upon CCDC to rethink that landing page, the conditions of use and the mandatory gathering of personal information. Not quite there yet!
- The mystery of the Finkelstein reaction
- Can a cyclobutadiene and carbon dioxide co-exist in a calixarene cavity?
- (Hyper)activating the chemistry journal.
- A comparison of left and right handed DNA double-helix models.
- The oldest reaction mechanism: updated!
- "Digital data repositories in chemistry and their integration with journals and electronic laboratory notebooks", 2014. http://doi.org/10042/a3uza
- Sowa, Michał., Ślepokura, Katarzyna., and Matczak-Jon, Ewa., "CCDC 936802: Experimental Crystal Structure Determination", 2014. http://dx.doi.org/10.5517/cc10ftfp