Author: bugman Date: Thu Aug 21 15:57:17 2014 New Revision: 25174 URL: http://svn.gna.org/viewcvs/relax?rev=25174&view=rev Log: Merged revisions 25171-25172 via svnmerge from svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk ........ r25171 | bugman | 2014-08-21 15:49:57 +0200 (Thu, 21 Aug 2014) | 3 lines Added a subsection to the dispersion chapter of the manual about R1 parameter optimisation. ........ r25172 | bugman | 2014-08-21 15:51:49 +0200 (Thu, 21 Aug 2014) | 5 lines LaTeX formatting fixes for the dispersion chapter of the manual. All sentences are now on new lines and spaces after the terminal full stop have been removed. ........ Modified: branches/frame_order_cleanup/ (props changed) branches/frame_order_cleanup/docs/latex/dispersion.tex Propchange: branches/frame_order_cleanup/ ------------------------------------------------------------------------------ --- svnmerge-integrated (original) +++ svnmerge-integrated Thu Aug 21 15:57:17 2014 @@ -1 +1 @@ -/trunk:1-25170 +/trunk:1-25173 Modified: branches/frame_order_cleanup/docs/latex/dispersion.tex URL: http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/docs/latex/dispersion.tex?rev=25174&r1=25173&r2=25174&view=diff ============================================================================== --- branches/frame_order_cleanup/docs/latex/dispersion.tex (original) +++ branches/frame_order_cleanup/docs/latex/dispersion.tex Thu Aug 21 15:57:17 2014 @@ -189,6 +189,26 @@ The models are described in more detail below and summarised in Table~\ref{table: dispersion models}. The parameters of the models and of relaxation dispersion in general are given in Table~\ref{table: dispersion parameters}. + +% R1 parameter optimisation. +\subsubsection{$\Rone$ parameter optimisation} + +For a number of models, the off-resonance $\Rone$ value can be optimised. +Normally the off-resonance models will use fixed experimental $\Rone$ values for optimisation. +However if the experimental values are not loaded, then the $\Rone$ values will be automatically optimised. +For finer control of this optimisation behaviour, see the \uf{relax\ufus{}disp\ufsep{}r1\ufus{}fit} user function (page~\pageref{uf: relax_disp.r1_fit}). +The models which support off-resonance $\Rone$ fitting include: +\begin{itemize} + \item `No Rex', + \item `DPL94', + \item `TP02', + \item `TAP03', + \item `MP05', + \item `NS R1rho 2-site'. +\end{itemize} + +In the future, support for off-resonance effects in the CPMG experiments is planned (see section~\ref{sect: dispersion: TODO} on page~\pageref{sect: dispersion: TODO}). + \input{dispersion_models} \input{dispersion_params} @@ -639,17 +659,18 @@ \end{align} \end{subequations} -The advantage of these equations is that you will always obtain the correct answer provided you have 2-site exchange, in-phase magnetisation and on-resonance pulses. +The advantage of these equations is that you will always obtain the correct answer provided you have 2-site exchange, in-phase magnetisation and on-resonance pulses. The term $p_D$ is based on product of the off diagonal elements in the CPMG propagator, see supplementary Section 3 \citep{Baldwin2014}. -It is interesting to consider the region of validity of the Carver and Richards result. The two results are equal when the correction is zero, which is true when +It is interesting to consider the region of validity of the Carver and Richards result. +The two results are equal when the correction is zero, which is true when \begin{equation} \sqrt{\nu_{1c}^2-1} \approx \nu_2 + 2 \kAB p_D . \end{equation} This occurs when $\kAB p_D$ tends to zero, and so $\nu_2 = \nu_3$. -Setting $\kAB p_D$ to zero amounts to neglecting magnetisation that starts on the ground state ensemble and end on the excited state ensemble and vice versa. +Setting $\kAB p_D$ to zero amounts to neglecting magnetisation that starts on the ground state ensemble and end on the excited state ensemble and vice versa. This will be a good approximation when $\pA \gg \pB$. In practise, significant deviations from the Carver and Richards equation can be incurred if $\pB > 1$\%. Incorporation of the correction term results in an improved description of the CPMG experiment over \citet{CarverRichards72}. @@ -3661,7 +3682,7 @@ From the non-clustered results, it could be argued that all spins in the entire system experience the same dynamic process, i.e.\ they have the same $\pA$ and $\kex$ values. Such an analysis could be performed at a later stage if desired. -The dispersion curves for the residue :60 could also be inspected to see that dispersion is likely to be present and another clustered analysis including this spin performed. +The dispersion curves for the residue :60 could also be inspected to see that dispersion is likely to be present and another clustered analysis including this spin performed. The number of clustered analyses performed is up to the user -- imagination is the only limit. To start the analysis, open the analysis selection wizard as was performed previously.