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% Caption.
\caption[Dispersion software comparison.]{Comparison of the features for the different dispersion software.}


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\\
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\vspace{25pt} \\
   & \begin{rotate}{45}CPMGFit\end{rotate} & \begin{rotate}{45}cpmg\_fit\end{rotate} & \begin{rotate}{45}CATIA\end{rotate} & \begin{rotate}{45}NESSY\end{rotate} & \begin{rotate}{45}GUARDD\end{rotate} & \begin{rotate}{45}ShereKhan\end{rotate} & \begin{rotate}{45}GLOVE\end{rotate} & \begin{rotate}{45}chemex\end{rotate} & \begin{rotate}{45}relax\end{rotate} \hspace{5pt} \\
%        & CPMGFit & CATIA & NESSY & GUARDD & ShereKhan & GLOVE & relax \\
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% Label.
\label{table: dispersion software}

%est row                    & \yes & \yes & \yes & \yes & \yes & \yes & \yes & \yes & \yes \\

% The models.
\vspace{-5pt} \\
\textbf{Dispersion models} \\
\cmidrule(lr){1-1}
\vspace{-5pt} \\
Base models \\
\cmidrule(lr){1-1}
$\Rtwoeff/\Ronerhoprime$    & \no  & \no  & \no  & \yes & \yes & \yes & \yes & \no  & \yes \\
No Rex                      & \no  & \yes & \no  & \yes & \yes & \no  & \yes & \no  & \yes \\

\vspace{-5pt} \\
Single quantum (SQ) CPMG-type \\
\cmidrule(lr){1-1}
LM63                        & \yes & \no  & \no  & \yes & \no  & \yes & \yes & \no  & \yes \\
LM63 3-site                 & \yes & \no  & \no  & \yes & \no  & \no  & \no  & \no  & \yes \\
CR72                        & \yes & \no  & \no  & \yes & \no  & \yes & \yes & \no  & \yes \\
IT99                        & \yes & \no  & \no  & \no  & \no  & \no  & \yes & \no  & \yes \\
TSMFK01                     & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \yes \\
B14                         & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \yes \\
NS 2-site                   & \no  & \yes & \yes & \no  & \no  & \yes & ?    & \no  & \yes \\

\vspace{-5pt} \\
MMQ (SQ, ZQ, DQ, \& MQ) CPMG-type \\
\cmidrule(lr){1-1}
MMQ CR72                    & \no  & \yes & \no  & \no  & \yes & \no  & ?    & \no  & \yes \\
NS MMQ 2-site               & \no  & \yes & \no  & \no  & \no  & \no  & ?    & \no  & \yes \\
NS MMQ 3-site linear        & \no  & \yes & \no  & \no  & \no  & \no  & ?    & \no  & \yes \\
NS MMQ 3-site               & \no  & \yes & \no  & \no  & \no  & \no  & ?    & \no  & \yes \\

\vspace{-5pt} \\
$\Ronerho$-type \\
\cmidrule(lr){1-1}
M61                         & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \yes \\
DPL94                       & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \yes \\
TP02                        & \no  & \yes & \no  & \no  & \no  & \no  & \no  & \no  & \yes \\
TAP03                       & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \yes \\
TP04                        & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  \\
MP05                        & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \yes \\
NS $\Ronerho$ 2-site        & \no  & \yes & \no  & \no  & \no  & \no  & ?    & \no  & \yes \\
NS $\Ronerho$ 3-site linear & \no  & \yes & \no  & \no  & \no  & \no  & \no  & \no  & \yes \\
NS $\Ronerho$ 3-site        & \no  & \yes & \no  & \no  & \no  & \no  & \no  & \no  & \yes \\

\midrule
\vspace{-5pt} \\
\textbf{General features} \\
\cmidrule(lr){1-1}
Parallelisation via MPI for running on clusters & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \yes \\
Off-resonance effects (CPMG-type data)          & \no  & \no  & \yes & \no  & \no  & \no  & \no  & \no  & \no  \\
Off-resonance effects ($\Ronerho$-type data)    & \no  & \yes & \no  & \no  & \no  & \no  & \no  & \no  & \yes \\
Support for TROSY-type data                     & \no  & \no  & \yes & \no  & \no  & \no  & \no  & \no  & \no  \\
Support for CEST-type data                      & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \yes & \no  \\
Support for scalar coupling effects             & \no  & \no  & \yes & \no  & \no  & \no  & \no  & \no  & \no  \\
Arrhenius / Van't Hoff analysis                 & \no  & \yes & \no  & \yes & \yes & \no  & \no  & \no  & \no  \\
ZZ exchange                                     & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  \\
HD exchange                                     & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  \\
Dispersion data back calculation (BC)           & \no  & \yes & \no  & \yes & \yes & \no  & \no  & \no  & \yes \\

\pagebreak

\vspace{-5pt} \\
\textbf{User interface} \\
\cmidrule(lr){1-1}
Graphical user interface (GUI)                  & \no  & \no  & \no  & \yes & \yes & \no  & \no  & \no  & \yes \\
Web user interface (Web UI)                     & \no  & \no  & \no  & \no  & \no  & \yes & \no  & \no  & \no  \\
Scripting user interface (Script UI)            & \no  & \yes & \yes & \no  & \no  & \yes & \yes & \no  & \yes \\
Shell interface                                 & \yes & \no  & \no  & \no  & \no  & \no  & \no  & \yes & \no  \\
Temperature and field-dependent simulator     \\
UI for experimental planning (data BC)          & \no  & \no  & \no  & \no  & \yes & \no  & \no  & \no  & \no  \\

\vspace{-5pt} \\
\textbf{Optimisation} \\
\cmidrule(lr){1-1}
Grid search algorithm                           & \yes & \no  & \no  & \yes & \yes & \yes & \yes & \no  & \yes \\
Grid search (via scripting)                     & \no  & \no  & \yes & \no  & \no  & \no  & \no  & \no  & \no  \\
Nelder-Mead simplex algorithm                   & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \yes \\
Levenberg-Maquardt algorithm                    & \yes & \yes & \yes & \yes & \no  & \yes & \yes & \yes & \no  \\
Numeric gradient approximation                  & \yes & \yes & \yes & \yes & \no  & \yes & \yes & \yes & \no  \\
Logarithmic-barrier constraint algorithm        & \no  & \no  & \no  & \no  & \no  & \no  & \yes & \no  & \yes \\
MATLAB interior-point black magic               & \no  & \no  & \no  & \no  & \yes & \no  & \no  & \no  & \no  \\
Visualisation of the chi-squared space          & \no  & \no  & \no  & \no  & \yes & \no  & \no  & \no  & \yes \\

\vspace{-5pt} \\
\textbf{Error propagation} \\
\cmidrule(lr){1-1}
Covariance matrix (lowest quality)              & \yes & \yes & \yes & \no  & \yes & \yes & \yes & \no  & \no  \\
Jackknife simulations (for missing errors)      & \yes & \no  & \no  & \no  & \no  & \no  & \yes & \no  & \no  \\
Bootstrapping simulations (false errors)        & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  \\
Monte Carlo simulations (gold standard)         & \yes & \no  & \no  & \yes & \yes & \no  & \yes & \yes & \yes \\

\vspace{-5pt} \\
\textbf{Inbuilt statistical comparisons} \\
\cmidrule(lr){1-1}
Akaike's Information Criterion (AIC)            & \no  & \no  & \no  & \yes & \no  & \no  & \no  & \no  & \yes \\
Small sample size AIC (AICc)                    & \no  & \no  & \no  & \yes & \no  & \no  & \no  & \no  & \yes \\
Bayesian Information Criterion (BIC)            & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \yes \\
F-testing (ANOVA statistics)                    & \no  & \no  & \no  & \yes & \yes & \no  & \no  & \no  & \no  \\

\vspace{-5pt} \\
\textbf{Data and model testing} \\
\cmidrule(lr){1-1}
Insignificant dispersion curve tests            & \no  & \no  & \no  & \yes  & \no  & \no  & \no  & \no  & \yes \\
Model elimination tests                         & \no  & \no  & \no  & \no   & \no  & \no  & \no  & \no  & \yes \\

\vspace{-5pt} \\
\textbf{Programming languages} \\
\cmidrule(lr){1-1}
Python                      & \no  & \no  & \no  & \yes & \no  & \yes & \no  & \yes & \yes \\
C                           & \no  & \yes & \yes & \no  & \no  & \no  & \yes & \no  & \yes \\
Perl                        & \no  & \no  & \no  & \no  & \no  & \no  & \yes & \no  & \no  \\
MATLAB                      & \no  & \no  & \no  & \no  & \yes & \no  & \no  & \no  & \no  \\
FORTRAN                     & \yes & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  \\
Ruby on Rails               & \no  & \no  & \no  & \no  & \no  & \yes & \no  & \no  & \no  \\

\vspace{-5pt} \\
\textbf{Open source licencing} \\
\cmidrule(lr){1-1}
GNU General Public Licence (version 2+)     & \yes & \no  & \no  & \no  & \no  & \no  & \no  & \no  & \no  \\
GNU General Public Licence (version 3+)     & \no  & \no  & \no  & \yes & \yes & \no  & \no  & \yes & \yes \\
Open source infrastructure                  & \no  & \no  & \no  & \yes & \yes & \no  & \no  & \yes & \yes \\
Proprietary                                 & \no  & \yes & \yes & \no  & \no  & \yes & \yes & \no  & \no  \\

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