Difference between revisions of "Ippcs.m"
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| + | {{DISPLAYTITLE:ippcs.m}} __NOTOC__ | ||
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Point electron PCS model fitting. 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. | Point electron PCS model fitting. 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. | ||
==Syntax== | ==Syntax== | ||
| − | + | [mxyz,chi,pred_pcs,s_mxyz,s_chi]=ippcs(nxyz,mguess,expt_pcs) | |
==Arguments== | ==Arguments== | ||
| − | + | ||
| + | nxyz - nuclear coordinates as [x y z] with multiple rows, | ||
at which PCS is to be evaluated, in Angstroms. If | at which PCS is to be evaluated, in Angstroms. If | ||
a cell array of such specifications is supplied, | a cell array of such specifications is supplied, | ||
| Line 16: | Line 19: | ||
expt_pcs - pseudocontact shift in ppm at each nucleus. | expt_pcs - pseudocontact shift in ppm at each nucleus. | ||
| − | == | + | ==Outputs== |
| − | + | ||
| + | mxyz - optimized paramagnetic centre coordinates as [x y z], | ||
in Angstroms. | in Angstroms. | ||
| − | + | ||
chi - optimized magnetic susceptibility tensor in cubic | chi - optimized magnetic susceptibility tensor in cubic | ||
Angstroms. | Angstroms. | ||
| − | + | ||
pred_pcs - predicted pseudocontact shift at each nucleus with | pred_pcs - predicted pseudocontact shift at each nucleus with | ||
the optimized mxyz and chi, ppm. | the optimized mxyz and chi, ppm. | ||
| − | + | ||
| − | s_mxyz - standard deviations of paramagnetic centre | + | s_mxyz - standard deviations of paramagnetic centre |
coordinates as [x y z], in Angstroms. | coordinates as [x y z], in Angstroms. | ||
| − | + | ||
| − | s_chi - standard deviations of magnetic susceptibility | + | s_chi - standard deviations of magnetic susceptibility |
tensor elements in cubic Angstroms. | tensor elements in cubic Angstroms. | ||
| + | |||
| + | Note: a good initial guess for the paramagnetic centre location is | ||
| + | essential for a successful fit. | ||
| + | |||
| + | ilya.kuprov@weizmann.ac.il | ||
| + | e.suturina@soton.ac.uk | ||
==Examples== | ==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''. | 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== | ==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. | 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== | ==See also== | ||
| + | |||
[[ppcs.m]], [[lpcs.m]], [[ilpcs.m]], [[ipcs.m]], [[kpcs.m]] | [[ppcs.m]], [[lpcs.m]], [[ilpcs.m]], [[ipcs.m]], [[kpcs.m]] | ||
''Version 1.9, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' | ''Version 1.9, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]]'' | ||
| + | |||
| + | ==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. | ||
Revision as of 15:05, 5 April 2026
Point electron PCS model fitting. 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.
Syntax
[mxyz,chi,pred_pcs,s_mxyz,s_chi]=ippcs(nxyz,mguess,expt_pcs)
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.
Outputs
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.
Note: a good initial guess for the paramagnetic centre location is
essential for a successful fit.
ilya.kuprov@weizmann.ac.il e.suturina@soton.ac.uk
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, ipcs.m, kpcs.m
Version 1.9, authors: Ilya Kuprov, Elizaveta Suturina
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.
