Dear Wim,
thanks a lot for your prompt answer.
Wim Vranken wrote:
> Dear Ada,
>
> The FormatConverter can definitely handle this situation - it should
> have asked you to confirm whether each of the HD1/HD2 and HE1/HE2
> atoms should indeed be treated separately.
As far as I can see, the question "asked" by the format Converter is not
whether each of the above atoms should be treated separately, but
something like: "Resonance '.25HE2 (connected to atoms HE1/HE2) has
shift value 6.25, but shift value 5.99 also appears possible. Which
value do you want to use:'
And then, whatever the value chosen (by the way, the third, merged value
is also proposed), the resulting chemical shift list will contain only
one HE atom with the corresponding value. You have never the possibility
to ask for 2 separate values.
> If you did not get that popup, try importing again but click 'No' when
> you get the popup asking whether you want to run linkResonances with
> default settings. It works for me!
We tried it as well. However, before arriving to the "run
linkResonances' step we have had to ask the above questions about "the
value you want to use", so at the end our list also contains only one
chemical shift for HE.
Best regards,
ada
>
> Bye,
>
> Wim
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