Free NMR prediction

Chemspider describes the NMR prediction service provided by the Ecole Polytechnique Fédérale de Lausanne. NMR Prediction Now Available Via ChemSpider

00:56 22/05/2008, Antony Williams,
[…]. The NMR prediction service is provided by Luc Patiny’s group out of Ecole Polytechnique Fédérale de Lausanne at the Institute of Chemical Sciences and Engineering. Their webpage offers a series of services, not just NMR prediction and I offer the details below from their website.
NMR Predictor – This page allows to predict the spectrum from the chemical structure
NMR Assigner – Upload and assign NMR spectra on-line. The assignment of NMR spectra may be decomposed in 4 steps:

  1. identification of the signals
  2. integration and multiplicity determination
  3. assignment of each signal to the corresponding atom in the molecule
  4. exportation of the data for publication and/or for database storage

NMR Resurrector – A great amount of NMR information is currently available in the form of scientific publications. However, this information is not readily accessible in the format required for complex searches. The Resurrector enables the user to easily import these in-line spectral descriptions and creates an assigned visual representation that can be seamlessly integrated in the attribution process.

PMR: Firstly, I think it’s very important to provide free online predictions of NMR spectra and Lausanne are to be congratulated. The technology is very valuable in the age of machine-readable chemical information. I’m not sure quite what the primary site at Lausanne provides – it states that the prediction is provided by a (presumably commercial) engine from Molecular Networks. I don’t know whether there are restrictions on the volume or re-use of the calculations done at Lausanne. If there aren’t any, this is a useful advance (though I am still keen to see the algorithms of prediction tools exposed ).
Again I may have missed it, but the primary means of calculating NMR spectra at Lausanne seems to be through an applet. I’d like to see Web Services that can be used by machines, rather than needing to enter structures by hand (I’m pleased to see Pubchem is taking the WS approach and I’ll blog this later). Computing is becoming indefinitely cheap and it makes sense to compute the spectrum of every new compound published.

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