Current status : Working

I've been 'roundtripping' molecule-spectra correlation from the nmrshiftdb to a database of theoretical spectra generated for PubChem data. Something like this:

Where 'experimental' is the nmrshiftdb data, and 'theoretical' is the PubChem data.
Currently, my laptop is running 7,000 or so searches for the best spectrum match, and then calculating the Tanimoto similarity of the fingerprints of the search and hit molecules. Phew!

Comments

ChemSpiderMan said…
I'm very interested in what you might be doing here as I am considering what may be similar operations. Can you provide more details, directly to my email address if you'd like.. antonyDOTwilliamsATchemspiderDOTcom