Dynamic 2H lineshape fitting

Topics related to Spinach package
Post Reply
faq_user
Posts: 49
Joined: Tue Jul 13, 2021 8:33 am

Dynamic 2H lineshape fitting

Post by faq_user »

Is it possible to simulate the effect of Markovian jump dynamics on 2H MAS spectra in Spinach? I would like to simultaneously fit a set of 2H MAS spectra, featuring jumping -CD3 groups, acquired at different temperatures to extract the static EFG tensor and jump rate constants, just as it used to be possible with Robert Vold's EXPRESS (http://www.sciencedirect.com/science/ar ... 0709000251) which, alas, is not available on-line anymore.
kuprov
Posts: 72
Joined: Mon Mar 29, 2021 4:26 pm

Re: Dynamic 2H lineshape fitting

Post by kuprov »

Can that be modelled in the same way as chemical exchange? If yes, then just specify three instances of the entire spin system and set up the exchange process as described here:

http://spindynamics.org/wiki/index.php? ... parameters
Post Reply