Hi all,
Talking with a collegue interested in getting his R1, R2 and NOE from
relax, I realized that input of peak amplitudes is now supported in two
formats, Sparky and XEasy, i.e. using peak lists which include
intensities. I would like to propose two ideas concerning the reading of
peak amplitudes within relax...
1.
Someone proposed the implementation for the reading of a NMRView peak
list. I agree that this should be done. However, NMRView peak lists
include both a peak intensity and a peak volume. (What about in Sparky
and XEasy ?) Some people prefer using peak intensities, some argue that
peak volumes are less error prone since they average local noise
(intensities being sensitive to noise spikes). Hence, when inputing a
NMRView peak list, one should specify the wish to use intensities or
volumes. This will have an impact on how errors are calculated,
especially if standard deviation of the spectra noise is to be used as
an error source...
2.
Why use separate peak lists to input amplitudes ? Why not also let
people use whatever program they like to extract peak intensities or
volumes and ask for an input text file including ALL amplitudes,
something formatted like :
# res. A_1 A_2 A_3 A_4 ... A_x
where A are amplitudes. Using this approach, the different delays would
need to be specified in the script or within a separate input file such as:
A_1 0.01
A_2 0.01
A_3 0.03
... ....
A_x xxx
What do you think ?
Regards,
Sébastien :)
Curve fitting and input