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 :) _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-devel
