Henry Rzepa's Blog Chemistry with a twist

February 16, 2019

March 5, 2017

A nice example of open data (in London).

Living in London, travelling using public transport is often the best way to get around. Before setting out on a journey one checks the status of the network. Doing so today I came across this page: our open data from Transport for London. 


April 8, 2015

Goldilocks Data.

Filed under: Chemical IT — Tags: , , — Henry Rzepa @ 5:54 pm

Last August, I wrote about data galore, the archival of data for 133,885 (134 kilo) molecules into a repository, together with an associated data descriptor[1] published in the new journal Scientific Data. Since six months is a long time in the rapidly evolving field of RDM, or research data management, I offer an update in the form of some new observations.



  1. R. Ramakrishnan, P.O. Dral, M. Rupp, and O.A. von Lilienfeld, "Quantum chemistry structures and properties of 134 kilo molecules", Scientific Data, vol. 1, 2014. http://dx.doi.org/10.1038/sdata.2014.22

May 5, 2014

Disambiguation/provenance of claimed scientific opinion and research.

Filed under: Chemical IT — Tags: , , , , , , — Henry Rzepa @ 12:39 pm

My name is displayed pretty prominently on this blog, but it is not always easy to find out who the real person is behind many a blog. In science, I am troubled by such anonymity. Well, a new era is about to hit us. When you come across an Internet resource, or an opinion/review of some scientific topic, I argue here that you should immediately ask: “what is its provenance?”


July 21, 2012

Digital repositories. An update.

I blogged about this two years ago and thought a brief update might be in order now. To support the discussions here, I often perform calculations, and most of these are then deposited into a DSpace digital repository, along with metadata. Anyone wishing to have the full details of any calculation can retrieve these from the repository. Now in 2012, such repositories are more important than ever. 


February 27, 2012

The blog post as a scientific article: citation management

Sometimes, as a break from describing chemistry, I take to describing the (chemical/scientific) creations behind the (WordPress) blog system. It is fascinating how there do seem increasing signs of convergence between the blog post and the journal article. Perhaps prompted by transclusion of tools such as Jmol and LaTex into Wikis and blogs, I list the following interesting developments in both genres.


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