Saturday, December 09, 2006

NMR googling

Building your personal NMR database couldn't be simpler. All you have to do is to process your spectra as always. They are automatically indexed by Spotlight and can be searched either with Spotlight or with Speclight (free).

It has always been possible, on spectrometer of any brand, to store a "title" that describes the sample and the experiment. iNMR automatically imports that text and feeds Spotlight with it and with other notes you insert with the acclaimed iNMR annotation tools. To increase your searching options you can also:

  • Include the elemental formula of your compounds (and of your impurities too!). If you include this information you can perform searches based on the molecular weight, the number of carbon atoms, etc...
  • Include the SMILES strings of your compounds (it's a simple matter of Copying & Pasting). If you include this information you can perform searches based on molecular fragments.
  • Perform peak-picking. If you are not used to it, start today. Even if you hide the output, you'll be able to find peaks wherever they are, simply typing a range of chemical shifts. Very handy to recognize impurities!

All your spectra will be indexed, old and new ones, after you install iNMR 1.6. You can also use Speclight to retrieve chemical files (indexed by ChemSpotlight).


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