CYANA Command: enoe buildup: Difference between revisions

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== Description ==
== Description ==


This command initializes the eNORA routine, fits the diagonal decays to obtain the auto-relaxation (rho) values and I(0), normalizes the cross peak intensities and fits the experimental buildups.
This command plots the buildup data according to specified parameters.


The diagonal peak to use for normalization is specified by the parameter '''normalize''', using the integers 1 or 2, with the integers referring to the proton dimension in the peak list.
The parameter '''plot''' is used to change the default name of the plot.
The parameter '''normed''' specifies, if one wants to keep non-normalizable peaks (0) or only peaks that are properly normalized (1).
The parameters '''b0field''' [MHz] and '''tauc''' [s] are necessary to plot the theoretical curve using the fitted parameters to the experimental data.
The parameter '''opt''' is used to choose the plotted content and specified as vector to ask for any combination (as coma separated list, i.e. "opt=1,5"):
 
opt=1 plots uncorrected exp. buildups
opt=2 plots corrected exp. buildups
opt=3 plots simulated buildups with spin diffusion
opt=4 plots simulated buildups (two spin)
opt=5 plots the chi values
 
opt=6 plots uncorrected experimental buildups (normed to average buildup)
opt=7 plots corrected experimental buildups (normed to average buildup)
opt=8 plots simulated buildups with spin diffusion (normed to average buildup)
opt=9 plots simulated buildups without spin diffusion (two spin) (normed to average buildup)


In practice, many diagonal peak decays cannot be fitted (due to spectral overlap, artifacts, etc.):
The parameter '''rhoavg''' allows the input of an average auto-relaxation values to be used non specifically [s-1].


A spin-type specific value may be calculated to be read in a file containing spin type specific auto-relaxation values, the same file may be used to read spin-type specific I(0) values,  
A spin-type specific value may be calculated to be read in a file containing spin type specific auto-relaxation values, the same file may be used to read spin-type specific I(0) values,  
see * [[CYANA Command: read rho|read rho]].
see * [[CYANA Command: read rho|read rho]].
The parameter '''time''' specifies the measured NOE mixing times in ascending order [s]. The NOE mixing times are given as a coma separated list, i.e. time="0.02,0.04,0.06"

Revision as of 15:05, 17 January 2019

Parameters

plot =string
(default: bupplots)
b0field =real
(default: none)
tauc =integer
(default: none)
opt =string
(default: 1)

Description

This command plots the buildup data according to specified parameters.

The parameter plot is used to change the default name of the plot. The parameters b0field [MHz] and tauc [s] are necessary to plot the theoretical curve using the fitted parameters to the experimental data. The parameter opt is used to choose the plotted content and specified as vector to ask for any combination (as coma separated list, i.e. "opt=1,5"):

opt=1 plots uncorrected exp. buildups opt=2 plots corrected exp. buildups opt=3 plots simulated buildups with spin diffusion opt=4 plots simulated buildups (two spin) opt=5 plots the chi values

opt=6 plots uncorrected experimental buildups (normed to average buildup) opt=7 plots corrected experimental buildups (normed to average buildup) opt=8 plots simulated buildups with spin diffusion (normed to average buildup) opt=9 plots simulated buildups without spin diffusion (two spin) (normed to average buildup)


A spin-type specific value may be calculated to be read in a file containing spin type specific auto-relaxation values, the same file may be used to read spin-type specific I(0) values, see * read rho.

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