(I'm a mass spectrometrist and biochemical engineer with little training in NMR methods.) What software, if any, are widely used by practicing chemists for NMR simulation? What is the best reference to read about such software, including the heuristics and algorithms it uses to simulate spectra? Is Vespa and/or PyGamma state of the art? The NMR DB site is nice, but I'd very much prefer an interface that is amenable to scripting, and where structures could be supplied computationally rather than via a GUI interface. My question is, what is the best available (free) computational tool for predicting NMR spectra? As I mentioned, I understand that predictions are imperfect. However, both packages are very old and have not been substantially updated in some time. VeSPA and PyGamma are Python packages (or Python wrappers around C libraries) that supposedly simulate NMR spectra of molecules. NMR DB is a free website that offers a prediction of 1H, 13C, and supposedly even 2D NMR experiments. It looks as if several free online tools offer the ability to do such predictions: I'll eventually be comparing the prediction to experimental results.
It doesn't matter to me if the prediction is very accurate. I am interested in predicting the NMR spectrum of small organic compounds.
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