CYANA Command: enoe init: Difference between revisions
No edit summary |
|||
| Line 12: | Line 12: | ||
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 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''' | 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 (0) or only peaks that are properly normalized (1). | 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.): | 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]. | 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 | 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 | ||
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 15:59, 1 April 2019
back to complete commands list
Parameters
- normalize=integer
- (default: 1)
- normed =integer
- (default: 1)
- rhoavg =real
- (default: none)
- time =string
- (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=0.02,0.04,0.06
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