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Thursday, February 05, 2009

Where can I host my experimental data? Open Submission Chemistry Databases #1

Rich just posted an interesting read on Web-Centric Science, after a gauntlet thrown down by The Realm of Organic Synthesis (TROS).

I agree that this still is a problem: where can (organic) chemists host their data? TROS hints as Wikipedia, but an encyclopedia is not always the most suited place for cutting edge chemistry (article can easily be biased, contain (science) political views, etc...). I would suggest a blog would be a good start, and if proper markup would be used services like Chemical blogspace would automatically aggregate it.

However, something less volatile might be interesting. So, what we need is an overview of web databases where experimental chemistry data can be hosted. I'll start one, and annotate resources with license, on delicious.com, using the tags chemistry +web +database +open +submission, and regularly summarize things here.

In the below table, the last column indicated the most liberal license you can use to host your data:












databasedata typelicense
NMRShiftDBNMR spectraGNU FDL
ChemSpiderStructures, links to papers, spectraopen data
SORDOrganic Reactions?


There are some obvious gaps here, if you consider a typical experimental section. What to do with an measure melting point, IR spectra, mass spectral information, and measured elemental composition.