Online resources for Chemical Education: Open Semantic Resources

Robert Belford invited me to present at the ACS “Online resources for Chemical Education” on Monday 2011-03-28 (tomorrow). I’m meeting Robert soon at the CHED reception but here’s what I plan to say and the resources. I may change things as a result of that…

The first message is that we must assume that EVRYTHING IS OR WILL BE ONLINE. That’s not a worldshattering thought but it is not common among educators. Online resources are becoming BETTER than printed ones. And many of them – and an increasing number – are Open. That’s important because it means that they can not only be used freely, but also re-used. If you want to use a graph, a table, a diagram you normally have to ask the authors’ permission. And sometimes they say yes, sometimes they just don’t reply. Whereas open means you can re-use anything you like whenever you like for whatever purpose. And if you feel it can be improved, then just improve it.

So I shall present a few resources that we have created. That’s not egocentric because there are many other in the session presenting their resources. Including Wikipedia which is destined – inexorably – to become the central reference work for education and research.

So I shall present:

• Chem4Word (more accurately the Chemistry Addin for Word). This addin is Open Source (though Word is not… ). You get it at OuterCurve – the Microsoft equivalent of Apache. A collection of Free/Open software developed in a Microsoft culture. Here’s an announcement http://www.outercurve.org/Blogs/EntryId/26/Chemistry-Add-in-for-Word-tackles-long-term-challenges-for-compound-document-creation-and-manipulation which gives you the OuterCurve site and how to download the software.

   

  I’ll be showing the role of Chem4Word as an environment for teaching and learning. You can create documents with Word and embed molecules in them. We plan to develop this as a tool for student documents including lab reports. The results can be validated and so pre-marked by machine.

   

  You can use Chem4Word as the primary access to resources. There are currently two:

   

1. Import via OPSIN. This translates IUPAC names into chemical structures through a webservice (http://opsin.ch.cam.ac.uk ) C4W is an example of how we can customize such services to make them almost transparent to the user. (For the technical people, the OPSIN service includes REST and content negotiation).
2. Import from Pubchem. This requests a search from the NIH’s Pubchem. Generally the first compound in the hit list is the most useful (the most commonly requested)

• Crystaleye. Our fairly comprehensive Open/Libre resource (http://wwmm.ch.cam.ac.uk/crystaleye )which trawls the web every night for new crystal structures (inorganic as well as organic). It’s likely to contain exemplars of all common chemical structures.

  I’ll try to investigate the following question tomorrow – “what determines the length of an As-Cl bond?”. We’ll use the bond-length tool in Crystaleye to look for very long ones and very short ones and see if there is a pattern.

  The Crystaleye approach leads to the Quixote/Chempound approach for collecting chemical computations. It should then be possible to provide a resource with many common molecules computed at different levels of theory. Sam will be presenting Chempound on Wednesday so I will just bhiint at what he’ll reveal.

More general ideas – we resources alter the balance between “teacher” and “learner”. Facts are now universal and free so the role of the teacher changes from a feeder-of-facts to a mentor. That’s disruptive technology at work. It will be beneficial but it will be painful for many.