Imperial College London

Henry Rzepa

C&EN has again run a vote for the [2017 Molecules of the
year](https://cen.acs.org/articles/95/i49/molecules-of-the-year-2017.html){target="_blank"
rel="noopener"}. Here I take a look not just at these molecules, but at
how FAIR (Findable, Accessible, Interoperable and Reusable) the data
associated with these molecules actually is.

I went about finding out as follows:

1.  The article DOI for all seven candidates was linked to the C&EN
    site.
2.  From there I manually tracked down the Supporting information
3.  Some of this SI gave a CCDC deposition number for crystal structure
    data for the molecule in question. The easiest way of going directly
    to the data was to use the
    [search.datacite.org](http://search.datacite.org){target="search"}
    search engine and to enter the keywords CCDC + deposition number.
    This gives a DOI for the data, examples of which are included in the
    table below.
4.  In other examples, I used the CSD Conquest search program and
    entered the names of 2-3 of the authors of the articles. This also
    worked well.
5.  Most of the SI files, downloaded as PDF files also had static images
    of NMR spectra included. This is not active data, and hence does not
    fulfil the F and I of FAIR, and probably the A as well. None of it
    is FAIR as defined by my post
    [here](https://www.ch.imperial.ac.uk/rzepa/blog/?p=16628)
    although it is actually really easy to make it so. One of the
    examples had \~116 spectra so unFAIRed.
6.  In another example there was also computational data, included
    simply as a set of XYZ coordinates and again contained in the PDF
    file. This too is not really FAIR, since one has to know how to
    extract it from this container and repurpose it. It also represents
    a tiny subset of the data potentially available.

<table data-border="1">
<colgroup>
<col style="width: 25%" />
<col style="width: 25%" />
<col style="width: 25%" />
<col style="width: 25%" />
</colgroup>
<tbody>
<tr class="header">
<th colspan="4">How FAIR are the data associated with the <a
href="https://cen.acs.org/articles/95/i49/molecules-of-the-year-2017.html">2017
Molecules-of-the-Year?</a></th>
</tr>
<tr class="odd">
<th>#</th>
<th>Title</th>
<th>Article DOI</th>
<th>Data DOI</th>
</tr>
&#10;<tr class="odd">
<td>1</td>
<td>Persulfurated Coronene: A New Generation of “Sunflower”</td>
<td><a
href="https://doi.org/10.1021/jacs.6b12630">10.1021/jacs.6b12630</a></td>
<td>Data available only as PDF<br />
<a
href="https://figshare.com/collections/Persulfurated_Coronene_A_New_Generation_of_Sulflower_/3681019"
target="FAIR">Hosted by Figshare</a><br />
The SI also has its own DOI:<br />
<a
href="https://doi.org/10.1021/jacs.6b12630.s001">10.1021/jacs.6b12630.s001</a></td>
</tr>
<tr class="even">
<td>2</td>
<td>A Truncated Molecular Star</td>
<td><a
href="https//doi.org/10.1021/jacs.6b12630">10.1021/jacs.6b12630</a></td>
<td>Crystal structure data:<br />
<a href="https://doi.org/10.5517/ccdc.csd.cc1nb303"
target="FAIR">10.5517/ccdc.csd.cc1nb303</a></td>
</tr>
<tr class="odd">
<td>3</td>
<td>Synthesis of trinorbornane</td>
<td><a
href="https://doi.org/10.1039/c7cc06273g">10.1039/c7cc06273g</a></td>
<td>Crystal structure data:<br />
<a href="https://doi.org/10.5517/ccdc.csd.cc1p7806"
target="FAIR">10.5517/ccdc.csd.cc1p7806</a></td>
</tr>
<tr class="even">
<td>4</td>
<td>Braiding a molecular knot with eight crossings</td>
<td><a
href="https://doi.org/10.1126/science.aal1619">10.1126/science.aal1619</a></td>
<td>Crystal structure data:<br />
<a href="https://doi.org/10.5517/ccdc.csd.cc1m85y0"
target="FAIR">10.5517/ccdc.csd.cc1m85y0</a></td>
</tr>
<tr class="odd">
<td>5</td>
<td>Unique physicochemical and catalytic properties dictated by the
B<sub>3</sub>NO<sub>2</sub> ring system</td>
<td><a
href="https://doi.org/10.1038/nchem.2708">10.1038/nchem.2708</a></td>
<td>Crystal structure data:<br />
<a href="https://doi.org/10.5517/ccdc.csd.cc1lkff0"
target="FAIR">10.5517/ccdc.csd.cc1lkff0</a></td>
</tr>
<tr class="even">
<td>6</td>
<td>Total synthesis of mycobacterial arabinogalactan containing 92
monosaccharide units</td>
<td><a
href="https://doi.org/10.1038/ncomms14851">10.1038/ncomms148510</a></td>
<td>116 NMR spectra available only as PDF. No crystal structure</td>
</tr>
<tr class="odd">
<td>7</td>
<td>Nitrogen Lewis Acids</td>
<td><a
href="https://doi.org/10.1021/jacs.6b12360">10.1021/jacs.6b12360</a></td>
<td>NMR spectra available only as PDF.<br />
Computed coordinates available only as PDF<br />
Crystal structures data:<br />
<a href="https://search.datacite.org">CCDC
1457983-1457987,1458000-1458001</a><br />
<em>e.g.</em> <a href="https://doi.org/10.5517/ccdc.csd.cc1ky4qc"
target="FAIR">10.5517/ccdc.csd.cc1ky4qc</a><br />
<a href="https://doi.org/10.5517/ccdc.csd.cc1ky4rd"
target="FAIR">10.5517/ccdc.csd.cc1ky4rd</a></td>
</tr>
</tbody>
</table>

The FAIRness of the data for these molecules of the year is largely
rescued by the crystal structure data deposited with the CCDC in their
CSD database and rendered F of FAIR by the persistent identifiers such
as the (parochial) deposition numbers or the more general DOI. Now if
the NMR and computational data were also covered in this way, we would
be making great progress. There are of course many other types of data
included with these examples, and procedures for making such data also
FAIR have to be worked out by the community.

In order to construct the table above, I had to put about two hours of
effort into tracking down the items (and this only because I have done
this sort of search before). Perhaps next year I might persuade C&EN to
include such a table in their own article!

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


C&amp;EN has again run a vote for the 2017 Molecules of the year. Here I take a look not just at these molecules, but at how FAIR (Findable, Accessible, Interoperable and Reusable) the data associated with these molecules actually is.  I went about finding out as follows: The article DOI for all seven candidates was linked to the C&amp;EN site.

Messaggi di Rogue Scholar

How FAIR are the data associated with the 2017 Molecules-of-the-Year?