Difference between revisions of "Pms2chi.m"
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{{DISPLAYTITLE:pms2chi.m}} __NOTOC__ | {{DISPLAYTITLE:pms2chi.m}} __NOTOC__ | ||
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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. | 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== | ==Syntax== | ||
| − | [chi,err]=pms2chi(hfcs,shifts,isotopes | + | [chi,err]=pms2chi(hfcs,shifts,isotopes) |
| − | == | + | ==Parameters== |
| − | hfcs - cell array of 3x3 hyperfine coupling tensors | + | hfcs - cell array of 3x3 hyperfine coupling tensors |
in Gauss | in Gauss | ||
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== | ||
| − | chi - the fitted magnetic susceptibility tensor, | + | chi - the fitted magnetic susceptibility tensor, |
cubic Angstroms | cubic Angstroms | ||
| − | + | ||
err - least squares error | err - least squares error | ||
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| − | |||
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==Examples== | ==Examples== | ||
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See the paramagnetic shift [[Pseudocontact_shift_analysis|getting started guide]]. | See the paramagnetic shift [[Pseudocontact_shift_analysis|getting started guide]]. | ||
==Notes== | ==Notes== | ||
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Gauss units are used for hyperfine couplings because they do not depend on the electron g-tensor. | Gauss units are used for hyperfine couplings because they do not depend on the electron g-tensor. | ||
==See also== | ==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]] | |
| − | [[lpcs.m]], [[kpcs.m]], [[ipcs.m]], [[hfc2pcs.m]], [[hfc2pms.m]], [[pcs2chi.m]] | ||
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''Version 2.2, authors: [[Elizaveta Suturina]], [[Ilya Kuprov]]'' | ''Version 2.2, authors: [[Elizaveta Suturina]], [[Ilya Kuprov]]'' | ||
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
