ENSO nmrplot experimental data

[PikachuSauvage]

Hi,

I am trying to compare ENSO predicted NMR with experimental NMR taken from SDBSWeb (similar to what has been done in the tutorial). When I try to download the 1H NMR spectrum from SDBSWeb, the only downloadable data that I can find is the "peak data" which contains around 30 line of ppm, frequency, intensity data.

It seems nmrplot.py can not take these data as input(because a anmr.dat gives continues ppm vs intensity data). What exactly has been done in the tutorial to generate "exp.dat" so that we can compare experimental spectrum with enso predicted spectrum?

[fabothch]

Hey,

you are correct, you have to apply lorentzian line broadening in order to convert your ppm intensity data to a continuous spectrum.

Best,

fabothch

[PikachuSauvage]

Hi,

Thanks for your reply! Is it possible to recommend any software or tools to do lorentzian line broadening?