Imperial College London

Henry Rzepa

I remember a time when tracking down a particular property of a
specified molecule was an all day effort, spent in the central library
(or further afield). Then came the likes of STN Online (\~1980) and
later Beilstein. But only if your institution had a subscription. Let me
then cut to the chase: consider this
URL: [http://search.datacite.org/ui?q=InChIKey%3DLQPOSWKBQVCBKS-PGMHMLKASA-N](http://search.datacite.org/ui?q=InChIKey%3DLQPOSWKBQVCBKS-PGMHMLKASA-N){target="_blank"}
The site is datacite, which collects metadata about cited data! Most of
that data is open in the sense that it can be retrieved without a
subscription (but see here that it is not always made [easy to do
so](http://www.ch.imperial.ac.uk/rzepa/blog/?p=12182 "The Amsterdam Manifesto and crystal structures."){target="_blank"}).
So, the above is a search for cited data which contains the
InChIkey **LQPOSWKBQVCBKS-PGMHMLKASA-N**. This produces the result:  
[![datacite1](http://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2014/05/datacite1.jpg){.aligncenter
.size-full .wp-image-12530 decoding="async" width="440"
srcset="https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2014/05/datacite1.jpg 778w, https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2014/05/datacite1-300x264.jpg 300w"
sizes="(max-width: 778px) 100vw, 778px"}](http://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2014/05/datacite1.jpg)  
This tells you who published the data (but oddly, its date is merely to
the nearest year? It is beta software after all). The advanced
equivalent of this search looks like this:

[![datacite2](http://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2014/05/datacite2.jpg){.aligncenter
.size-full .wp-image-12529 decoding="async" width="440"
srcset="https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2014/05/datacite2.jpg 546w, https://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2014/05/datacite2-300x296.jpg 300w"
sizes="(max-width: 546px) 100vw, 546px"}](http://www.ch.ic.ac.uk/rzepa/blog/wp-content/uploads/2014/05/datacite2.jpg)

 

where the subject of the search is now the InChIkey. If you are familiar
with the various molecular search engines, you will appreciate that this
generic data search is still fairly primitive. But SEO (search engine
optimisation) achieved by improving the quality of the metadata would
help improve that experience.

The important thing about DataCite is that it only searches the
metacontent of digital repositories, wherein one may expect to find
properly curated data, and in particular the possibility of not merely
finding highly processed data, but also of the original (instrumental or
computational) datafile from which the metadata was abstracted. Rather
than a visual graph, one might expect to also find the original data (to
however many decimal points). Rather than just molecular coordinates,
one might also find a full wavefunction describing the electron density
distribution, or a full spectral analysis. In the original form as
deposited by researchers, and not in a processed form as supplied by an
"added value" resource. Don't get me wrong; validated data is wonderful,
but validation has to be done according to a schema, and such schemas
change, improve, evolve over time.

The other important point I think which the above introduces is the
concept that DataCite (and similar organisations) might act as a portal,
through which software agents might act to validate/aggregate data. The
utopian world would be that every organisation that produces data
captures it in a form that DataCite and others can find. Unless of
course the data is in itself also their business model, and they wish to
exert a monopoly over it. One might appreciate monopolies if the
alternative is not having access to the data at all, but perhaps at the
expense of innovation? I cannot help but feel that once data citation as
shown above becomes a generally accepted best practice amongst
scientists, then entirely new ways of adding value to it will emerge in
abundance. It would be interesting to see whether the current more
monopolistic models survive this transition by upping their own game.

::: {.wp_orcid_field}
[https://orcid.org/0000-0002-8635-8390](https://orcid.org/0000-0002-8635-8390){target="_blank"
rel="author"}
:::


I remember a time when tracking down a particular property of a specified molecule was an all day effort, spent in the central library (or further afield). Then came the likes of STN Online (~1980) and later Beilstein. But only if your institution had a subscription.

Publicaciones de Rogue Scholar

A newcomer in the game of how we find and use data.