I have had some interesting discussions recently regarding metadata. What emerges is that it can be quite a broadly defined concept and it is clear that a variety of answers might be obtained when asking the simple question “what is it useful for?” Here I set out some of my answers to that question.
Metadata. Why?
July 2nd, 2019Anniversaries: The World-Wide-Web at 30 and 25 (+ CERN’s LHC as a bonus).
June 15th, 2019
The World-Wide-Web is currently celebrating its 30th anniversary; you can get the T-shirt in the CERN visitor centre! Five years on, in May 1994, the first Web conference took place (WWW94) at CERN and now celebrating its own 25th anniversary. That 1994 conference also had various break-out sessions, one of which summarised the state of chemistry on the web at the time. You can see my general but entirely personal impressions written after the workshop (DOI: 10.14469/hpc/5850), with a chemistry specific version at DOI: 10.14469/hpc/5851. A real trip down memory lane and an indication of how much has happened in 25 years!
ChemRxiv. Why?
June 5th, 2019In August 2016, the launch of a chemistry pre-print service ChemRxiv was announced. I was phoned a day or so later by a staff journalist at C&E News for my opinion. The only comment that was retained for their report was my instantaneous feeling that “the community needed a chemistry pre-print server like one needed a hole in the head“. I had been there before you see, recollecting a pre-print server launched by the ChemWeb service around 1996 or 1997 and which lasted only about two years before being withdrawn due to the low quality of the preprints. So what do I think of ChemRxiv now in 2019?
Diatomics with eight valence-electrons: formation by radioactive decay.
June 2nd, 2019This is a follow up to my earlier post about C⩸N+, itself inspired by this ChemRxiv pre-print[cite]10.26434/chemrxiv.8009633.v1[/cite] which describes a chemical synthesis of singlet biradicaloid C2 and its proposed identification as such by chemical trapping.
Startling bonds: revisiting C⩸N+, via the helium bond in N≡C-He+.
May 27th, 2019Although the small diatomic molecule known as dicarbon or C2 has been known for a long time, its properties and reactivity have really only been determined via its very high temperature generation. My interest started in 2010, when I speculatively proposed here that the related isoelectronic species C⩸N+ might sustain a quadruple bond. Shortly thereafter, a torrent of theoretical articles started to appear in which the idea of a quadruple bond to carbon was either supported or rejected. Clearly more experimental evidence was needed. The recent appearance of a Chemrxiv pre-print entitled “Room-temperature chemical synthesis of C2“.[cite]10.26434/chemrxiv.8009633.v1[/cite] claims to provide just this! Using the synthetic scheme outlined below, they trapped “C2” with a variety of reagents (see Figure 2A in their article), concluding that the observed reactivity best matched that of singlet “biradicaloid” C2 sustaining a quadruple bond.
An Ambimodal Trispericyclic Transition State: the effect of solvation?
May 2nd, 2019Ken Houk’s group has recently published this study of cycloaddition reactions, using a combination of classical transition state location followed by molecular dynamics trajectory calculations,[cite]10.1021/jacs.8b12674[/cite] and to which Steve Bachrach’s blog alerted me. The reaction struck me as being quite polar (with cyano groups) and so I took a look at the article to see what both the original[cite]10.1021/jo00042a039[/cite] experimental conditions were and how the new simulations compared. The reaction itself is shown below.
A search of some major chemistry publishers for FAIR data records.
April 12th, 2019In recent years, findable data has become ever more important (the F in FAIR). Here I test that F using the DataCite search service.