I made an alarming discovery whilst importing a shift and peak list
into an existing analysis project. The peak assignments have reverted
to an old incorrect assignment that was re-assigned back in February
and as far as I was aware was no longer associated with the project.
When the assignment was corrected I used the re-assign peak option in
the edit assignment window and when the project was exported to CYANA
using format converter the peak and shift lists were correct for the
new assignment. However it is in importing from CYANA that this
conversion occurs, that is the peak list and shift list are correct in
CYANA .prot and .peaks format but once back in CYANA the peaks have
reverted to the old assignment.
I have no orphans in my project and tried many different ways of
importing the data ( link / no link resonances, importing single .peak
file vs import multiple files for shift and peaks, associating the
shift list with every spectra or with none ) and always the same
result which leads us to believe that somewhere in the project the
original incorrect assignment has been retained.
In addition it would be useful, for example when comparing different
assignments, to have an option so that the SD and delta for each shift
list be based only on that shift list (and not to have
contributions from each shift list)
Joseph Black Building
West Mains Road
The University of Edinburgh is a charitable body, registered in
Scotland, with registration number SC005336.