Archive for September, 2021

A comparison of searches based on metadata records from three (update: five) research repositories.

Tuesday, September 28th, 2021

In the previous blog post, I looked at the metadata records registered with DataCite for some chemical computational modelling files as published in three different repositories. Here I take it one stage further, by looking at how searches of the DataCite metadata store for three particular values of the metadata associated with this dataset compare.

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A comparison of descriptive metadata across different data repositories.

Tuesday, September 28th, 2021

The number of repositories which accept research data across a wide spectrum of disciplines is on the up. Here I report the results of conducting an experiment in which chemical modelling data was deposited in three such repositories and comparing the richness of the metadata describing the essential properties of the three depositions.

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HPC Access and Metadata Portal (CHAMP).

Monday, September 13th, 2021

You might have noticed if you have read any of my posts here is that many of them have been accompanied since 2006 by supporting calculations, normally based on density functional theory (DFT) and these calculations are accompanied by a persistent identifier pointer to a data repository publication. I have hitherto not gone into the detail here of the infrastructures required to do this sort of thing, but recently one of the two components has been updated to V2, after being at V1 for some fourteen years[1]  and this provides a timely opportunity to describe the system a little more. 

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References

  1. M.J. Harvey, N.J. Mason, and H.S. Rzepa, "Digital Data Repositories in Chemistry and Their Integration with Journals and Electronic Notebooks", Journal of Chemical Information and Modeling, vol. 54, pp. 2627-2635, 2014. http://dx.doi.org/10.1021/ci500302p

More record breakers for the anomeric effect involving C-N bonds.

Saturday, September 4th, 2021

An earlier post investigated large anomeric effects involving two oxygen atoms attached to a common carbon atom.

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