Imperial College London

Henry Rzepa

The upcoming ACS national meeting in San Diego has a CINF (chemical
information division) session entitled \"[Global initiatives in research
data management and
discovery](https://ep70.eventpilotadmin.com/web/page.php?page=Session&project=ACS16spring&id=208680){target="_blank"}\".
I have highlighted here just one slide from my contribution to this
session, which addresses the **discovery** aspect of the session.

Data, if you think about it, is rarely discoverable other than by
intimate association with a narrative or journal article. Even then, the
standard procedure is to identify the article itself as being of
interest, and then digging out the \"supporting information\", which
normally takes the form of a single paginated PDF document. If you are
truly lucky, you might also get a CIF file (for crystal structures). But
such data has little life of its own outside of its parent, the article.
Put another way, it has no metadata it can call its own (metadata is
data about an object, in this case research data). An alternative is to
try to find the data by searching conventional databases such as
CAS,  Beilstein/Reaxys or CSD, and there of course the searches can be
very precise. But (someone) has to pay the bills for such accessibility.

We are now starting to see quite different solutions to finding data
(the **F** in **FAIR** data, the other letters representing
accessibility, interoperability and re-usability). These solutions
depend on metadata being a part of the solution from the outset, rather
than any afterthought produced as a commercial solution. The collection
of metadata is part of the overall process called RDM, or research data
management, perhaps even the most important part of it. In exchange for
identifying metadata about one\'s data, one gets back a \"receipt\" in
the form of a persistent identifier for the data, more commonly known as
a DOI. The agency that issues the DOI also undertakes to look after the
donated metadata, and to make it searchable. The table below shows eight
searches of such metadata, one example of how to acquire statistics
relating to the usage of the data and one search of how to find
repositories containing the data.

<table data-border="1">
<colgroup>
<col style="width: 33%" />
<col style="width: 33%" />
<col style="width: 33%" />
</colgroup>
<tbody>
<tr class="header">
<th colspan="3">Search queries enabled by
the use of metadata in data publication </th>
</tr>
<tr class="odd">
<th># </th>
<th>Search query* </th>
<th>Instances retrieved: </th>
</tr>
&#10;<tr class="odd">
<td>1 </td>
<td><a
href="http://search.datacite.org/ui?q=alternateIdentifier:InChIKey\:*">http://search.datacite.org/ui?q=alternateIdentifier:InChIKey\:*</a>
</td>
<td> InChI
identifier</td>
</tr>
<tr class="even">
<td>2 </td>
<td><a
href="http://search.datacite.org/ui?q=alternateIdentifier:InChI\:*">http://search.datacite.org/ui?q=alternateIdentifier:InChI\:*</a>
</td>
<td> InChI
key </td>
</tr>
<tr class="odd">
<td>3 </td>
<td><a
href="http://search.datacite.org/ui?q=alternateIdentifier:InChIKey:CULPUXIDFLIQBT-UHFFFAOYSA-N">http://search.datacite.org/ui?q=alternateIdentifier:InChIKey:CULPUXIDFLIQBT-UHFFFAOYSA-N</a>
</td>
<td>InChI key
CULPUXIDFLIQBT-UHFFFAOYSA-N </td>
</tr>
<tr class="even">
<td>4 </td>
<td><a
href="http://search.datacite.org/ui?q=ORCID:0000-0002-8635-8390+alternateIdentifier:InChIKey\:*">http://search.datacite.org/ui?q=ORCID:0000-0002-8635-8390+alternateIdentifier:InChIKey\:*</a>
</td>
<td>ORCID <a
href="http://orcid.org/0000-0002-8635-8390"
style="color: red;">0000-0002-8635-8390</a> AND
(boolean) InChI key. </td>
</tr>
<tr class="odd">
<td>5 </td>
<td><a
href="http://search.datacite.org/ui?q=ORCID:0000-0002-8635-8390+alternateIdentifier:InChI\:InChI=1S\/C9H11N5O3*">http://search.datacite.org/ui?q=ORCID:0000-0002-8635-8390+alternateIdentifier:InChI\:InChI=1S\/C9H11N5O3*</a>
</td>
<td>ORCID
0000-0002-8635-8390 AND (boolean) + InChI
string 1S/C9H11N5O3 with the * wild.
</td>
</tr>
<tr class="even">
<td>6 </td>
<td><a
href="http://search.datacite.org/ui?q=has_media:true&amp;fq=prefix:10.14469">http://search.datacite.org/ui?q=has_media:true&amp;fq=prefix:10.14469</a>
</td>
<td>Has content media‡ for
Publisher 10.14469 (Imperial College) </td>
</tr>
<tr class="odd">
<td>7 </td>
<td><a
href="http://search.datacite.org/ui?q=format:chemical/x-*">http://search.datacite.org/ui?q=format:chemical/x-*</a>
</td>
<td>Data format type
chemical/x-* </td>
</tr>
<tr class="even">
<td>8 </td>
<td><a
href="http://search.datacite.org/api?&amp;q=prefix:10.14469&amp;fq=alternateIdentifier:InChIKey\:*&amp;fl=doi,title,alternateIdentifier&amp;wt=json&amp;rows=15">http://search.datacite.org/api?&amp;q=prefix:10.14469&amp;
fq=alternateIdentifier:InChIKey\:*&amp;
fl=doi,title,alternateIdentifier&amp; wt=json&amp;rows=15</a> 
<a
href="https://api.labs.datacite.org/works?q=prefix:10.14469+AND+alternateIdentifier:InChIKey\:*"
target="_blank">http://api.labs.datacite.org/works?q=prefix:10.14469+AND+alternateIdentifier:InChIKey\:*</a>
</td>
<td>First 15 hits in JSON format, batch
query mode </td>
</tr>
<tr class="odd">
<td>9 </td>
<td><a
href="http://stats.datacite.org/?fq=datacentre_facet%3A%22BL.IMPERIAL+-+Imperial+College+London%22&amp;%20#tab-resolution-report">http://stats.datacite.org/?fq=datacentre_facet:"BL.IMPERIAL
– Imperial College London"</a> </td>
<td>resolution statistics for publisher
10.14469 (Imperial College) per month </td>
</tr>
<tr class="even">
<td>10 </td>
<td><a
href="http://service.re3data.org/search?query=&amp;subjects%5B%5D=31%20Chemistry">http://service.re3data.org/search?query=&amp;subjects[]=31
Chemistry</a> </td>
<td>Research data repository search for
Chemistry (135 hits) </td>
</tr>
</tbody>
</table>

[^‡^In this instance the three MIME media types are
**chemical/x-wavefunction**, **chemical/x-gaussian-checkpoint** and
**chemical/x-gaussian-log**. See\[cite\]10.1021/ci9803233\[/cite\] for
chemical MIME (multipurpose internet media extensions).]{.small}

------------------------------------------------------------------------

Anyone familiar with the standard ways of finding data (CAS, CSD,
Reaxys) will appreciate that the above does not yet have the finesse to
find eg sub-structures of chemical structures, synthetic procedures or
molecular properties. My including it here is primarily to show some of
the potential such systems have, and to remark particularly that the
batch query capability of this infrastructure could indeed be used in
the future to construct much more sophisticated systems.  Oh, and to the
end-user at least, the searches shown above do not require institutional
licenses to use. Both the data and its metadata is free, mostly with a
CC0 or CC BY 3.0 license for re-use (the R of FAIR).

If more of interest related to this topic emerges at the ACS session,  I
will report back here.

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

The upcoming ACS national meeting in San Diego has a CINF (chemical information division) session entitled "Global initiatives in research data management and discovery". I have highlighted here just one slide from my contribution to this session, which addresses the

 discovery

aspect of the session. Data, if you think about it, is rarely discoverable other than by intimate association with a narrative or journal article.

Messaggi di Rogue Scholar

Global initiatives in research data management and discovery: searching metadata.