m2ms / fragalysis-frontend

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Fix LHS observations grouping - must be (canonical site, compound) #1374

Open phraenquex opened 8 months ago

phraenquex commented 8 months ago

Ticket #1277 left a loose end: @kaliif grouped LHS observations by dataset (when he got no response to a a problem he found.)

But this is the wrong grouping; it must be (canonical site, compound).

(Groupings can and will accumulate observations from multiple datasets, over time.)

I couldn't work out what problem @kaliif was describing in that comment above, but a lot changed in XCA since then, so maybe it was an artefact.

Maybe needs screen-to-screen discussion? Or re-testing with a very up-to-date XCA output. (@Waztom please help.)

Moving back to in-progress. But do say if it needs a separate ticket.

phraenquex commented 8 months ago

Original spec was here: https://github.com/m2ms/fragalysis-frontend/issues/1277#issuecomment-1921289765

301873947-f8a5ee7a-721b-4049-92dc-f4518ea0d49c

phraenquex commented 8 months ago

This IS the expected behaviour, but not yet tested - we'll raise a ticket when it shows up as bug.