Henry Rzepa's Blog

I will approach this example of a molecule-of-the-year candidate – in fact the eventual winner in the reader poll – from the point of view of data. Its a metallocene arranged in the form of a ring comprising 18 sub-units.[cite]10.1038/s41586-023-06192-4[/cite] Big enough to deserve a 3D model rather than the static images you almost invariably get in journals (and C&EN). So how does one go to the journal and acquire the coordinates for such a model?

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The Science education unit at the ACS publication C&EN publishes its list of molecules of the year (as selected by the editors and voted upon by the readers) in December. Here are some observations about three of this year’s batch. (more…)

Around 1996, journals started publishing what became known as “ESI” or electronic supporting information, alongside the articles themselves, as a mechanism for exposing the data associated with the research being reported and exploiting some of the new opportunities offered by the World Wide Web. From the outset, such ESI was expressed as a paginated Acrobat file, with the Web being merely a convenient document delivery mechanism. Such ESI would eventually reach more than 1000 such pages in length in some chemistry articles. The richer opportunities of Web interactivity were far less exploited. I have written about various aspects of this throughout this blog[cite]10.59350/qypm4-qfv97[/cite],[cite]10.59350/cqesx-a0e83[/cite],[cite]10.59350/z9g5j-r2p69[/cite], together with one early compendium of our own data examples.[cite]10.59350/wczky-8sf79[/cite] Here I update that compendium starting from 2005 to the current 2023 and add further information, being the current state of curation of some of these early examples. Curation became necessary because many of the earlier examples were no longer functional due to changes in the way journals expose these data objects or indeed changes at the data repository end of things over this 18 year period.

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In 2023, we very much take for granted that everyone and pretty much everything is online. But it was not always so and when I came across an old plan indicating how the chemistry department at Imperial College was connected in 1989, I was struck by how much has happened in the 34 years since. Nowadays all the infrastructures needed are effectively “built in” to the building when it is constructed and few are even aware of them. But in 1989 that was not at all true.

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