ilpcs.m
Fits experimental PCS data using the distributed paramagnetic centre model described in http://dx.doi.org/10.1039/c6cp05437d
Syntax
[mxyz,chi,Ilm,pred_pcs,s_mxyz,s_chi,s_Ilm]=ilpcs(nxyz,expt_pcs,ranks,mguess)
Parameters
nxyz - nuclear coordinates as [x y z] with multiple rows,
at which PCS is to be evaluated, in Angstroms.
expt_pcs - a column vector of experimental pseudocontact shifts
in ppm
ranks - row of multipole expansion ranks to be used in the
fitting procedure
mguess - guess value for the paramagnetic centre position,
a three-element vector in Angstrom
Outputs
mxyz - optimized paramagnetic centre coordinates as [x y z],
in Angstroms.
chi - optimized magnetic susceptibility tensor in cubic
Angstroms.
Ilm - {[],[]} cell array of numbers corresponding to the multipole
moments defined in the paper cited above:
for L=0, Ilm=N/2/sqrt(pi)
for L=1, Ilm=[real(I11) I10 imag(I11)]
for L=2, Ilm=[real(I22) real(I21) I20 imag(I21) imag(I22)]
et cetera.
pred_pcs - predicted pseudocontact shift (in ppm) at each of
the nuclei.
chi - optimized magnetic susceptibility tensor in cubic
Angstroms.
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.
s_Ilm - standard deviations of the multipole moments, arranged in
the same order as the moments themselves.
Examples
See the paramagnetic shift getting started guide.
Notes
- A good initial guess for the paramagnetic centre location is essential for a successful fit.
- Standard derviations are expensive, do not request unless you need them.
See also
lpcs.m, kpcs.m, ipcs.m, hfc2pcs.m, hfc2pms.m, pcs2chi.m, pms2chi.m, ippcs.m, Hyperfine_shift_module
Version 2.2, authors: Elizaveta Suturina, Ilya Kuprov
