Henry Rzepa's Blog Chemistry with a twist

April 18, 2019

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

February 16, 2019

December 29, 2018

Re-inventing the anatomy of a research article.

The traditional structure of the research article has been honed and perfected for over 350 years by its custodians, the publishers of scientific journals. Nowadays, for some journals at least, it might be viewed as much as a profit centre as the perfected mechanism for scientific communication. Here I take a look at the components of such articles to try to envisage its future, with the focus on molecules and chemistry.

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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 6, 2018

Examples please of FAIR (data); good and bad.

The site fairsharing.org is a repository of information about FAIR (Findable, Accessible, Interoperable and Reusable) objects such as research data.

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December 7, 2017

FAIR data ⇌ Raw data.

FAIR data is increasingly accepted as a description of what research data should aspire to; Findable, Accessible, Inter-operable and Re-usable, with Context added by rich metadata (and also that it should be Open). But there are two sides to data, one of which is the raw data emerging from say an instrument or software simulations and the other in which some kind of model is applied to produce semi- or even fully processed/interpreted data. Here I illustrate a new example of how both kinds of data can be made to co-exist.

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November 14, 2017

PIDapalooza 2018: the open festival for persistent identifiers.

PIDapalooza is a new forum concerned with discussing all things persistent, hence PID. You might wonder what possible interest a chemist might have in such an apparently arcane subject, but think of it in terms of how to find the proverbial needle in a haystack in a time when needles might look all very similar. Even needles need descriptions, they are not all alike and PIDs are a way of providing high quality information (metadata) about a digital object.  

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