Difference between revisions of "Pms2chi.m"
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==Syntax== | ==Syntax== | ||
| − | chi=pms2chi(hfcs,shifts,isotopes | + | [chi,err]=pms2chi(hfcs,shifts,isotopes) |
==Parameters== | ==Parameters== | ||
| Line 12: | Line 12: | ||
shifts - vector of the observed pseudocontact shifts, | shifts - vector of the observed pseudocontact shifts, | ||
| − | excluding the diamagnetic contribution | + | excluding the diamagnetic contribution, ppm |
isotopes - cell array of character strings specifying | isotopes - cell array of character strings specifying | ||
isotopes that exhibit each of the chemical | isotopes that exhibit each of the chemical | ||
shifts supplied, for example {'1H','13C'} | shifts supplied, for example {'1H','13C'} | ||
| − | |||
| − | |||
==Outputs== | ==Outputs== | ||
Latest revision as of 07:04, 30 August 2026
Runs a least squares fitting procedure on top of Equation 10 from http://dx.doi.org/10.1039/c4cp03106g to extract the susceptibility tensor from DFT hyperfine coupling tensors and experimentally observed paramagnetic (contact + pseudocontact) shifts.
Syntax
[chi,err]=pms2chi(hfcs,shifts,isotopes)
Parameters
hfcs - cell array of 3x3 hyperfine coupling tensors
in Gauss
shifts - vector of the observed pseudocontact shifts,
excluding the diamagnetic contribution, ppm
isotopes - cell array of character strings specifying
isotopes that exhibit each of the chemical
shifts supplied, for example {'1H','13C'}
Outputs
chi - the fitted magnetic susceptibility tensor,
cubic Angstroms
err - least squares error
Examples
See the paramagnetic shift getting started guide.
Notes
Gauss units are used for hyperfine couplings because they do not depend on the electron g-tensor.
See also
lpcs.m, kpcs.m, ipcs.m, hfc2pcs.m, hfc2pms.m, pcs2chi.m, centroid.m, csa2racs.m, eqmag.m, fieldscan_enlev.m, fieldscan_magn.m, geffect.m, ippcs.m, pcs_combi_fit.m, ppcs.m, probmax.m, Built-in_experiments
Version 2.2, authors: Elizaveta Suturina, Ilya Kuprov
