CYANA Command: enoe init: Difference between revisions
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In practice, many diagonal peak decays cannot be fitted (due to spectral overlap, artifacts, etc.). Therefore, either a general average auto-relaxation rate or a spin-type specific value may be calculated in order to increase the number of calculated eNOEs. | In practice, many diagonal peak decays cannot be fitted (due to spectral overlap, artifacts, etc.). Therefore, either a general average auto-relaxation rate or a spin-type specific value may be calculated in order to increase the number of calculated eNOEs. | ||
The parameter '''rhoavg''' allows the input of an average auto-relaxation values to be used non specifically [s-1]. However, it is also possible to read in a file containing spin type specific auto-relaxation values. | The parameter '''rhoavg''' allows the input of an average auto-relaxation values to be used non specifically [s-1]. However, it is also possible to read in a file containing spin type specific auto-relaxation values, see [[Selection rules|Selection rules]]. | ||
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" | ||
Revision as of 13:05, 17 January 2019
Parameters
- normalize=integer
- (default: none)
- normed =integer
- (default: none)
- rhoavg =real
- (default: none)
- time =string
- (default: none)
Description
Following the reading of peak lists, this command initializes the eNORA routine, fits the diagonal decays to obtain the auto-relaxation 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 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.). Therefore, either a general average auto-relaxation rate or a spin-type specific value may be calculated in order to increase the number of calculated eNOEs. The parameter rhoavg allows the input of an average auto-relaxation values to be used non specifically [s-1]. However, it is also possible to read in a file containing spin type specific auto-relaxation values, see Selection rules.
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"