Difference between revisions of "Csa2racs.m"
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| − | {{DISPLAYTITLE: | + | {{DISPLAYTITLE:csa2racs.m}} __NOTOC__ |
| − | + | Calculates a high-temperature estimate of the residual anisotropic chemical shift from a user-supplied CSA tensor and magnetic susceptibility tensor, implementing Equation (2) from the paper by Otting and co-workers: http://dx.doi.org/10.1021/ja0564259. | |
==Syntax== | ==Syntax== | ||
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racs=csa2racs(csa,chi,B,T) | racs=csa2racs(csa,chi,B,T) | ||
| − | == | + | ==Parameters== |
| − | |||
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csa - 3x3 chemical shift tensor in ppm | csa - 3x3 chemical shift tensor in ppm | ||
| − | + | ||
chi - 3x3 magnetic susceptibility tensor | chi - 3x3 magnetic susceptibility tensor | ||
in cubic Angstroms | in cubic Angstroms | ||
| − | + | ||
T - absolute temperature in Kelvin | T - absolute temperature in Kelvin | ||
| − | + | ||
B - magnetic induction in Tesla | B - magnetic induction in Tesla | ||
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==See also== | ==See also== | ||
| − | [[residual.m]], [[hfc2pcs.m]], [[hfc2pms.m]], [[ppcs.m]], [[ipcs.m]] | + | [[residual.m]], [[hfc2pcs.m]], [[hfc2pms.m]], [[ppcs.m]], [[ipcs.m]], [[centroid.m]], [[eqmag.m]], [[fieldscan_enlev.m]], [[fieldscan_magn.m]], [[geffect.m]], [[ippcs.m]], [[kpcs.m]], [[pcs2chi.m]], [[pcs_combi_fit.m]], [[pms2chi.m]], [[probmax.m]], [[Built-in_experiments]] |
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''Version 2.1, authors: [[Ilya Kuprov]]'' | ''Version 2.1, authors: [[Ilya Kuprov]]'' | ||
Latest revision as of 19:35, 6 June 2026
Calculates a high-temperature estimate of the residual anisotropic chemical shift from a user-supplied CSA tensor and magnetic susceptibility tensor, implementing Equation (2) from the paper by Otting and co-workers: http://dx.doi.org/10.1021/ja0564259.
Syntax
racs=csa2racs(csa,chi,B,T)
Parameters
csa - 3x3 chemical shift tensor in ppm
chi - 3x3 magnetic susceptibility tensor
in cubic Angstroms
T - absolute temperature in Kelvin
B - magnetic induction in Tesla
Outputs
racs - residual anisotropic chemical
shift in ppm
See also
residual.m, hfc2pcs.m, hfc2pms.m, ppcs.m, ipcs.m, centroid.m, eqmag.m, fieldscan_enlev.m, fieldscan_magn.m, geffect.m, ippcs.m, kpcs.m, pcs2chi.m, pcs_combi_fit.m, pms2chi.m, probmax.m, Built-in_experiments
Version 2.1, authors: Ilya Kuprov
