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grimme-lab / xtb_docs

https://xtb-docs.readthedocs.io/en/latest/
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ENSO nmrplot experimental data #36

Open PikachuSauvage opened 4 years ago

PikachuSauvage commented 4 years ago

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 commented 4 years ago

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 commented 4 years ago

Hi,

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