CYANA Command: enoe init: Difference between revisions
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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]]. | 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]]. | ||
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. | 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=0.02,0.03,0.04,0.05. | ||
If any diagonal peaks or auto-relaxation values are missing, a file "missRhoIzero.out" is written. The file is convienently used to edit and provide the missing values, see *[[CYANA Command: read rho|read rho]] | If any diagonal peaks or auto-relaxation values are missing, a file "missRhoIzero.out" is written. The file is convienently used to edit and provide the missing values, see *[[CYANA Command: read rho|read rho]] | ||
Revision as of 16:13, 1 April 2019
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Parameters
- normalize=integer
- (default: 1)
- normed =integer
- (default: 1)
- rhoavg =real
- (default: none)
- time =real, coma separated list
- (required)
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.
The diagonal peak to use for normalization is specified by the parameter normalize; using the normalize=1 or normalize=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 (normed=0) or only peaks that are properly normalized (normed=1).
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, see * 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=0.02,0.03,0.04,0.05.
If any diagonal peaks or auto-relaxation values are missing, a file "missRhoIzero.out" is written. The file is convienently used to edit and provide the missing values, see *read rho