Henry Rzepa's Blog Chemistry with a twist

April 12, 2019

A search of some major chemistry publishers for FAIR data records.

In recent years, findable data has become ever more important (the F in FAIR). Here I test that F using the DataCite search service.

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April 8, 2019

August 7, 2018

Harnessing FAIR data: A suggested useful persistent identifier (PID) for quantum chemical calculations.

Harnessing FAIR data is an event being held in London on September 3rd; no doubt all the speakers will espouse its virtues and speculate about how to realize its potential. Admirable aspirations indeed. Capturing hearts and minds also needs lots of real life applications! Whilst assembling a forthcoming post on this blog, I realized I might have one nice application which also pushes the envelope a bit further, in a manner that I describe below.

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May 24, 2016

Data-free research data management? Not an oxymoron.

I occasionally post about "RDM" (research data management), an activity that has recently become a formalised essential part of the research processes. I say recently formalised, since researchers have of course kept research notebooks recording their activities and their data since the dawn of science, but not always in an open and transparent manner. The desirability of doing so was revealed by the 2009 "Climategate" events. In the UK, Climategate was apparently the catalyst which persuaded the funding councils (such as the EPSRC, the Royal Society, etc) to formulate policies which required all their funded researchers to adopt the principles of RDM by May 2015 and in their future researches. An early career researcher here, anxious to conform to the funding body instructions, sent me an email a few days ago asking about one aspect of RDM which got me thinking.

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April 17, 2016

Collaborative FAIR data sharing.

I want to describe a recent attempt by a group of collaborators to share the research data associated with their just published article.[1]

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References

  1. C. Romain, Y. Zhu, P. Dingwall, S. Paul, H.S. Rzepa, A. Buchard, and C.K. Williams, "Chemoselective Polymerizations from Mixtures of Epoxide, Lactone, Anhydride, and Carbon Dioxide", Journal of the American Chemical Society, vol. 138, pp. 4120-4131, 2016. http://dx.doi.org/10.1021/jacs.5b13070

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