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Fast exchange between the two peaks

Location: tutorial_simulations/Spectral_patterns/2/

Here we will analyze all the models/conditions that give rise to a fast-exchange shifting resonance like the one depicted below.

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We will identify the distinct features of the line shapes originating from different models, which may helpful in establishing the 'dynamic identity' of the system. We will analyze peak positions, line widths and we will use fitting with the 2-site exchange model as a diagnostic tool.

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Table template:

Run two versions with the opposite and same signs of ddH in A and B transitions (ddH=dH(final)-dH(initial)):

Simulate

Calculated populations of species

 

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ITC profile assuming opposite signs of ddH in A and B

 

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ITC profile assuming the same sign of ddH in A and B

 

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Simulated spectra
bottom->top increasing L/R

 

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Chemical shift change upon titration

 

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Line width change upon titration
(may be detected inaccurately, check against actual spectra)

 

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Fitting with the U model:

 

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True 2-site exchange: U-model

 

 

 

 

 

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U-R model with A and B in fast exchange

 

 

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U-R2 model with

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U-L model with ...

 

 

 

 

 

 

 

 

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U-L2 model with ...

 

 

 

 

 

 

 

 

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U-RL model with ...

 

 

 

 

 

 

 

 

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U-R2L2 model ....

 

 

 

 

 

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Conclusions

 

 

 

 

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