Difference between revisions of "NS CPMG 2-site 3D full"
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The relaxation dispersion model for the numeric solution (NS) to the Bloch-McConnell equations for [[SQ CPMG-type data]] using 3D magnetisation vectors. The model is labelled as '''NS CPMG 2-site 3D full''' in [[Relaxation dispersion citation for relax|relax]]. | The relaxation dispersion model for the numeric solution (NS) to the Bloch-McConnell equations for [[SQ CPMG-type data]] using 3D magnetisation vectors. The model is labelled as '''NS CPMG 2-site 3D full''' in [[Relaxation dispersion citation for relax|relax]]. | ||
== Parameters == | == Parameters == | ||
| − | The NS CPMG 2-site 3D full model has the parameters { | + | The NS CPMG 2-site 3D full model has the parameters {{{:R2Azero}}, {{:R2Bzero}}, ..., {{:pA}}, {{:Deltaomega}}, {{:kex}}}. |
== Code == | == Code == | ||
| − | The library code | + | The library code: {{relax url|path=lib/dispersion/ns_cpmg_2site_3d.py}} |
| − | |||
== References == | == References == | ||
| − | + | The function uses an explicit matrix that contains relaxation, exchange and chemical shift terms. It does the 180deg pulses in the CPMG train. The approach of Bloch-McConnell can be found in chapter 3.1 of Palmer, A. G. Chem Rev 2004, 104, 3623-3640. This function was written, initially in MATLAB, in 2010. | |
| + | |||
| + | This is the model of the numerical solution for the 2-site Bloch-McConnell equations. It originates as optimization function number 1 from the fitting_main_kex.py script from Mathilde Lescanne, Paul Schanda, and Dominique Marion (see U{http://thread.gmane.org/gmane.science.nmr.relax.devel/4138}, {{gna task url|7712|comment=2}} and U{https://gna.org/support/download.php?file_id=18262}). | ||
== Related models == | == Related models == | ||
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The [[Relaxation dispersion citation for relax|implementation of the NS CPMG 2-site 3D full model in relax]] can be seen in the: | The [[Relaxation dispersion citation for relax|implementation of the NS CPMG 2-site 3D full model in relax]] can be seen in the: | ||
| − | * [http://www.nmr-relax.com/manual/ | + | * [http://www.nmr-relax.com/manual/The_full_NS_2_site_3D_CPMG_model.html relax manual], |
* [http://www.nmr-relax.com/api/3.1/lib.dispersion.ns_cpmg_2site_3d-module.html API documentation], | * [http://www.nmr-relax.com/api/3.1/lib.dispersion.ns_cpmg_2site_3d-module.html API documentation], | ||
* [http://www.nmr-relax.com/analyses/relaxation_dispersion.html#NS_CPMG_2-site_3D_full relaxation dispersion page of the relax website]. | * [http://www.nmr-relax.com/analyses/relaxation_dispersion.html#NS_CPMG_2-site_3D_full relaxation dispersion page of the relax website]. | ||
== See also == | == See also == | ||
| − | [[Category: | + | [[Category:Models]] |
| + | [[Category:Dispersion models]] | ||
| + | [[Category:Relaxation dispersion analysis]] | ||
Latest revision as of 13:46, 16 October 2020
The relaxation dispersion model for the numeric solution (NS) to the Bloch-McConnell equations for SQ CPMG-type data using 3D magnetisation vectors. The model is labelled as NS CPMG 2-site 3D full in relax.
Parameters
The NS CPMG 2-site 3D full model has the parameters {R2A0, R2B0, ..., pA, Δω, kex}.
Code
The library code: https://sourceforge.net/p/nmr-relax/code/ci/master/tree/lib/dispersion/ns_cpmg_2site_3d.py
References
The function uses an explicit matrix that contains relaxation, exchange and chemical shift terms. It does the 180deg pulses in the CPMG train. The approach of Bloch-McConnell can be found in chapter 3.1 of Palmer, A. G. Chem Rev 2004, 104, 3623-3640. This function was written, initially in MATLAB, in 2010.
This is the model of the numerical solution for the 2-site Bloch-McConnell equations. It originates as optimization function number 1 from the fitting_main_kex.py script from Mathilde Lescanne, Paul Schanda, and Dominique Marion (see U{http://thread.gmane.org/gmane.science.nmr.relax.devel/4138}, https://web.archive.org/web/gna.org/task/?7712#comment2 and U{https://gna.org/support/download.php?file_id=18262}).
Related models
The NS CPMG 2-site 3D model is a parametric restriction of this model.
Links
The implementation of the NS CPMG 2-site 3D full model in relax can be seen in the:
