Difference between revisions of "Ippcs.m"
(Created page with "Fits the point electron model PCS to the experimental pseudocon- tact shift coordinates and values. Syntax: [exyz,chi,pred_pcs]=ippcs(nxyz,mguess,expt_pcs) Parameters...") |
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| − | + | Point electron PCS model fitting. | |
| − | |||
| − | + | ==Syntax== | |
| − | + | [mxyz,chi,pred_pcs,s_mxyz,s_chi]=ippcs(nxyz,mguess,expt_pcs) | |
| + | |||
| + | ==Description== | ||
| + | |||
| + | This function fits the point electron model PCS to the experimental pseudocontact shift coordinates and values. It returns the point electron coordinate, the predicted susceptibility tensor, along with the standard deviations for both. | ||
| + | |||
| + | ==Arguments== | ||
nxyz - nuclear coordinates as [x y z] with multiple rows, | nxyz - nuclear coordinates as [x y z] with multiple rows, | ||
| − | at which PCS is | + | at which PCS is to be evaluated, in Angstroms. If |
| + | a cell array of such specifications is supplied, | ||
| + | the average PCS over them is being used. | ||
mguess - initial guess for the unpaired electron coordina- | mguess - initial guess for the unpaired electron coordina- | ||
| Line 14: | Line 21: | ||
expt_pcs - pseudocontact shift in ppm at each nucleus. | expt_pcs - pseudocontact shift in ppm at each nucleus. | ||
| − | + | ==Returns== | |
| − | + | mxyz - optimized paramagnetic centre coordinates as [x y z], | |
in Angstroms. | in Angstroms. | ||
| Line 25: | Line 32: | ||
the optimized mxyz and chi, ppm. | the optimized mxyz and chi, ppm. | ||
| − | + | s_mxyz - standard deviations of paramagnetic centre | |
| − | for a successful fit. | + | coordinates as [x y z], in Angstroms. |
| + | |||
| + | s_chi - standard deviations of magnetic susceptibility | ||
| + | tensor elements in cubic Angstroms. | ||
| + | |||
| + | ==Examples== | ||
| + | Multiple examples of point model fits are provided in /nmr_paramag/calbindin and /nmr_paramag/carb_anh directories of the example set supplied with ''Spinach''. | ||
| + | |||
| + | ==Notes== | ||
| + | A good initial guess for the electron location is essential for a successful fit. Point model fails for nuclei positioned closer than about 10 Angstroms to the paramagnetic centre. | ||
| + | |||
| + | ==See also== | ||
| + | [[ppcs.m]],[[lpcs.m]],[[ilpcs.m]] | ||
| + | |||
| + | |||
| + | ''Version 1.9, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' | ||
Revision as of 16:22, 28 December 2016
Point electron PCS model fitting.
Syntax
[mxyz,chi,pred_pcs,s_mxyz,s_chi]=ippcs(nxyz,mguess,expt_pcs)
Description
This function fits the point electron model PCS to the experimental pseudocontact shift coordinates and values. It returns the point electron coordinate, the predicted susceptibility tensor, along with the standard deviations for both.
Arguments
nxyz - nuclear coordinates as [x y z] with multiple rows,
at which PCS is to be evaluated, in Angstroms. If
a cell array of such specifications is supplied,
the average PCS over them is being used.
mguess - initial guess for the unpaired electron coordina-
tes as [x y z], in Angstroms.
expt_pcs - pseudocontact shift in ppm at each nucleus.
Returns
mxyz - optimized paramagnetic centre coordinates as [x y z],
in Angstroms.
chi - optimized magnetic susceptibility tensor in cubic
Angstroms.
pred_pcs - predicted pseudocontact shift at each nucleus with
the optimized mxyz and chi, ppm.
s_mxyz - standard deviations of paramagnetic centre
coordinates as [x y z], in Angstroms.
s_chi - standard deviations of magnetic susceptibility
tensor elements in cubic Angstroms.
Examples
Multiple examples of point model fits are provided in /nmr_paramag/calbindin and /nmr_paramag/carb_anh directories of the example set supplied with Spinach.
Notes
A good initial guess for the electron location is essential for a successful fit. Point model fails for nuclei positioned closer than about 10 Angstroms to the paramagnetic centre.
See also
Version 1.9, authors: Ilya Kuprov, Elizaveta Suturina
