Archive for February, 2024

Data Citation – a snapshot of the chemical landscape.

Monday, February 26th, 2024

The recent release of the DataCite Data Citation corpus, which has the stated aim of providing “a trusted central aggregate of all data citations to further our understanding of data usage and advance meaningful data metrics” made me want to investigate what the current state of citing data in the area of chemistry might be. Chemistry is known to be a “data rich” science (as most of the physical sciences are) and  here on this very blog I try to cite whenever possible the source(s) of the data that  I often use when discussing a topic. Such citations are not necessarily the same as citing a journal source via e.g. its DOI, although of course one is very likely to find data associated with most articles nowadays, albeit almost entirely via any associated supporting information document. However the latter is often presented in a relatively unstructured (PDF) form, which does not adhere to what are called the “FAIR” guidelines of being findable, accessible, interoperable and reusable. Directly citing data is a way of improving its FAIR-characteristics. So what insights does the Data citation corpus reveal? (more…)

Mechanistic templates computed for the Grubbs alkene-metathesis reaction.

Monday, February 19th, 2024

Following on from my template exploration of the Wilkinson hydrogenation catalyst, I now repeat this for the Grubbs variant of the Alkene metathesis reaction. As with the Wilkinson, here I focus on the stereochemistry of the mechanism as first suggested by Chauvin[cite][/cite], an aspect lacking in eg the Wikipedia entry. As before, the diagram below is hyperlinked to the appropriate data repository identifier so that you can go straight from the scheme to the data (Top level Data DOI: 10.14469/hpc/13796).