Sunday, April 27, 2008

UsefulChem on ChemSpider

As Antony Williams mentions in his blog, UsefulChem molecules now have their own url on ChemSpider:
http://usefulchem.chemspider.com

This is important on so many levels. I've been talking about using ChemSpider as an integral part of our research for some time now and we've been steadily migrating content as new functionalities became available. We still have a lot to do to complete the process but the path is clear.

The ability to upload spectra of all types (IR, H NMR, C NMR, MS, etc) in JCAMP-DX format allows for anyone with a browser to drill down to any desired expansion using JSpecView. It just makes sense to upload the NMRs of our starting materials and our fully characterized products so that we can always be just a click away from the online lab notebook when discussing our chemistry.

The value of being able do substructure searching for our compounds is immense. Most organic chemistry students are not interested in learning how to run and maintain software on a lab server to keep track of their molecules. They also don't want to learn SMARTS. ChemSpider has a very familiar graphic interface for drawing molecule fragments to do substructure searching. For a free and hosted solution, the energy of activation for using ChemSpider has become very low indeed, especially for Open Notebook Science applications.

As we approach 200 experiments it is becoming clear that the ability to retrieve information is just as important as doing the experiments. Systematic tagging of experiment pages with InChIKeys and InChIs is a simple way to automatically allow for direct links from ChemSpider to UsefulChem pages via Google.

We've come a long way from using a blog to track our molecules :)

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2 Comments:

At 2:01 PM, Blogger ChemSpiderMan said...

JC, the graphic in the right hand side of the UsefulChem dedicated ChemSPider site is from the crystals image at http://www.chemspider.com/Chemical-Structure.21105601.html

If you have a more formal "logo" for UsefulChem, or would like to design one, we can use that too.

 
At 2:27 PM, Blogger Jean-Claude Bradley said...

Thanks - I might take you up on that. In the meantime I like the crystal as a placeholder. It was probably our prettiest so far.

 

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