CYANA Command: enoe buildup: Difference between revisions

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== Parameters ==
== Parameters ==
 
; plot =''string'': (default: ''bupplots'')
; normalize=''integer'': (default: ''none'')
; b0field =''real'': (required)
; normed =''integer'': (default: ''none'')
; tauc =''integer'': (required)
; rhoavg =''real'': (default: ''none'')
; opt =''coma separated list of integers'': (default: ''1'')
; time =''string'': (default: ''none'')


== 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 '''normed''' specifies, if one wants to keep non-normalizable peaks (0) or only peaks that are properly normalized (1).  


In practice, many diagonal peak decays cannot be fitted (due to spectral overlap, artifacts, etc.):
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 in relation 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).
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,
opt=5 plots the chi values indicating the goodness of fit
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"
The following options plot data either corrected or uncorrected for spin diffusion:
opt=1 experimental buildups uncorrected for spin diffusion
opt=2 experimental buildups corrected for spin diffusion
opt=3 simulated buildups with spin diffusion (TSS or FRM)
opt=4 simulated buildups (two-spin solution)
The following options scale the data (normed to average buildup), in order to plot overlays of simulated and experimental data:
opt=6 uncorrected experimental buildups
opt=7 corrected experimental buildups
opt=8 simulated buildups with spin diffusion  (TSS or FRM)
opt=9 simulated buildups without spin diffusion (two-spin solution)

Latest revision as of 10:38, 2 April 2019

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Parameters

plot =string
(default: bupplots)
b0field =real
(required)
tauc =integer
(required)
opt =coma separated list of integers
(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 in relation 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=5 plots the chi values indicating the goodness of fit

The following options plot data either corrected or uncorrected for spin diffusion:
opt=1 experimental buildups uncorrected for spin diffusion
opt=2 experimental buildups corrected for spin diffusion
opt=3 simulated buildups with spin diffusion (TSS or FRM) 
opt=4 simulated buildups (two-spin solution)

The following options scale the data (normed to average buildup), in order to plot overlays of simulated and experimental data:
opt=6 uncorrected experimental buildups
opt=7 corrected experimental buildups
opt=8 simulated buildups with spin diffusion  (TSS or FRM)
opt=9 simulated buildups without spin diffusion (two-spin solution)
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