C&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:
How FAIR are the data associated with the 2017 Molecules-of-the-Year? | |||
---|---|---|---|
# | Title | Article DOI | Data DOI |
1 | Persulfurated Coronene: A New Generation of “Sunflower” | 10.1021/jacs.6b12630 | Data available only as PDF Hosted by Figshare The SI also has its own DOI: 10.1021/jacs.6b12630.s001 |
2 | A Truncated Molecular Star | 10.1021/jacs.6b12630 | Crystal structure data: 10.5517/ccdc.csd.cc1nb303 |
3 | Synthesis of trinorbornane | 10.1039/c7cc06273g | Crystal structure data: 10.5517/ccdc.csd.cc1p7806 |
4 | Braiding a molecular knot with eight crossings | 10.1126/science.aal1619 | Crystal structure data: 10.5517/ccdc.csd.cc1m85y0 |
5 | Unique physicochemical and catalytic properties dictated by the B3NO2 ring system | 10.1038/nchem.2708 | Crystal structure data: 10.5517/ccdc.csd.cc1lkff0 |
6 | Total synthesis of mycobacterial arabinogalactan containing 92 monosaccharide units | 10.1038/ncomms148510 | 116 NMR spectra available only as PDF. No crystal structure |
7 | Nitrogen Lewis Acids | 10.1021/jacs.6b12360 | NMR spectra available only as PDF. Computed coordinates available only as PDF Crystal structures data: CCDC 1457983-1457987,1458000-1458001 e.g. 10.5517/ccdc.csd.cc1ky4qc 10.5517/ccdc.csd.cc1ky4rd |
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!
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