Copyright©2008 Antony Williams
Earlier this week we added a new capability to ChemSpider for our users. Using the web service provided via nmrdb.org we embedded the ability to predict an NMR spectrum from any record view on the ChemSpider website. 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 nmrdb.org 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:
- identification of the signals
- integration and multiplicity determination
- assignment of each signal to the corresponding atom in the molecule
- 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.
I am an NMR spectroscopist by training and have been involved with NMR either running NMR labs in academia, gov’t labs or Fortune 500 companies for almost a decade or involved with the development of commercial NMR software tools for prediction, processing and structure elucidation. Doing NMR prediction well is not easy. There are multiple approaches and many have been discussed previously on this blog so I won’t belabor that point. However, a set of online free utilities for prediction and assignment offers a new entry into the domain and the ease of integration allows anybody to connect up via their website in just a few minutes.
I haven’t had time to test the system rigorously on complex molecules but simple molecules look fine (based on a test set of about 5 molecules).
We have produced the integration in order to allow crowdsourced testing of the prediction algorithms. test it out. Provide the authors feedback as well as post your comments here. It’s easy to run…navigate to a record view of interest and look for the RED words “Predict NMR”. We will shortly provide you a way to predict the spectrum for any molecule via the ChemSpider structure input interface, it won’t have to be a part of our database.Stumble it!