Author Topic: Chemical exchange in an AB system  (Read 2406 times)

MalcolmHLevitt

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Chemical exchange in an AB system
« on: September 19, 2014, 06:07:01 PM »
The attached notebook shows how to build on SpinDynamica to predict the NMR spectrum of an AB system of two spins-1/2, exchanging between two sites with different chemical shifts and J-couplings. Currently, this case cannot be simulated entirely within SpinDynamica, but the notebook shows how to build on SpinDynamica so as to handle a chemical exchange case. Thanks to Phil Kuchel for stimulating this simulation. Malcolm

ps. I have stripped the graphics from the attached notebook but they will be regenerated when the code is executed.

aliwang

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Re: Chemical exchange in an AB system
« Reply #1 on: July 16, 2016, 04:39:06 PM »
Dear Malcolm,

Is there a way to adapt this module so that chemical exchange can be studied using Trajectory? It would be fantastic if we could use SpinDynamica to simulate CPMG pulse trains as a function of RF power on systems undergoing a range of chemical exchange regimes.

My best respects,
Andy

MalcolmHLevitt

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Re: Chemical exchange in an AB system
« Reply #2 on: July 18, 2016, 01:44:18 PM »
Hi Andy,
 thanks for this. Just as for the AB case I posted, handling chemical exchange (as required for CPMG on a chemically exchanging system) entirely within SpinDynamica is currently not possible, although the necessary package extension is thoroughly feasible and the necessary functionality has long been planned. The problem is time and manpower. The existence of a strong demand is a very good stimulus but I am simply too busy to promise it in a short timeframe. If anyone is out there who feels sufficiently motivated to take on a programming task of this kind, I am very willing to help them.
 So although a general implementation of multisite chemical exchange in SpinDynamica is still some way off, programming a task-specific piece of code (as I did for the AB example) is more feasible. However, once again, my lack of time makes it hard to do this without additional help.
 sorry for this discouraging news
malcolm