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jjhelmus / nmrglue

A module for working with NMR data in Python
BSD 3-Clause "New" or "Revised" License
208 stars 85 forks source link

so this might be off-topic. nmrglue to recreate peaks from point measurements and S/D/T/Q peak hierarchy? #154

Open netphar opened 2 years ago

netphar commented 2 years ago

is it possible to go backwards, ie start from 

> <Temperature [K]>
0:298 

> <nmrshiftdb2 ID>
2190

> <Field Strength [MHz]>
0:125.77 

> <Spectrum 13C 0>
16.0;0.0Q;12|16.0;0.0Q;13|18.8;0.0Q;11|20.9;0.0Q;18|25.2;0.0Q;15|33.8;0.0D;10|34.5;0.0T;5|38.7;0.0S;4|38.7;0.0S;8|46.0;0.0D;19|72.2;0.0D;7|73.5;0.0S;6|110.7;0.0T;0|113.0;0.0T;1|147.2;0.0S;2|150.3;0.0D;3|169.3;0.0S;16|

> <Solvent>
0:Benzene-D6 (C6D6)

and go to dist form of data?

kaustubhmote commented 2 years ago

@netphar it is a bit unclear what you are asking for. I am guessing this is related to simulating peaks using the data you have in the above format. If so, please take a look at the nmrglue.lineshape1d module. See here for the documentation. For simulating the exact splitting patterns for a peak (including the effects on intensities in the strong coupling regime), you may have to simulate the fids manually. nmrglue will not be able to simulate those (although it should read any data simulated using simpson).