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stur86 / magresview-2

MagresView 2.0 - NMR crystallography visualisation app
https://stur86.github.io/magresview-2/
MIT License
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NMR 2D tool #18

Open jkshenton opened 2 years ago

jkshenton commented 2 years ago

There is no NMR 2D tool- we use this frequently to compare the experimental 2D spectra to GIPAW calculated one.

Expanding on issue raised by @AKM2022

dch0ph commented 2 years ago

This is potentially quite hairy: There are lots of potential 2D spectra. Modelling the intensity of correlations is non-trivial.

We are independently working with Vadim Zorin (JEOL software division) on a tool to import magres files into their NMR visualisation / processing software (JASON) and creating synthetic 2D spectra that can be directly overlaid with experimental data. I think this is a better route.

But 1D stick spectra are much simpler matter and arguably just a different way of visualising the data.

jryates commented 2 years ago

What is the licencing situation with the Jeol tools? I can see that this is very good thing to do - irrespective of the licence situation. I was just thinking about, say, modellers, who might want to plot a 2D spectra - but wouldn't be touching experimental data.