In general the prediction software available to date does a pretty good job when the results of the predictions are used sensibly by well-trained and experienced spectroscopists who recognise the pitfalls in this field and use the predictions only to help their general expert assessment of the results in front of them. Predictions on the whole need to be much more accurate in 1H NMR spectroscopy as opposed to 13C NMR in order to help the scientist. It has become a hot topic in some blogs, although disappointingly most of the authors tend to have affiliations to one software vendor or another. It is well known within the NMR community that spectra prediction strongly depends on the “quality” of the starting data sets for those systems which use real data as a knowledge base. There has been much debate about which program can predict NMR spectra the best. “The man who gets the most satisfactory results is not always the man with the most brilliant single mind, but rather the man who can best coordinate the brains and talents of his associates.”-W. External Professor, University of Glamorgan, UK, Director, ALIS Ltd, and ALIS GmbH – Analytical Laboratory Informatics Solutions
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