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Issue 997: We should allow adducts with formulaic losses on mass-only molecule description (e.g. don't complain that Adduct "[M-CO2]-" calls for removing more C atoms than are found in the molecule [+331.977251])

issues
Status:closed
Assigned To:Guest
Type:Defect
Area:Skyline
Priority:3
Milestone:4.3
Opened:2024-01-17 09:16 by Brian Pratt
Changed:2024-04-17 13:17 by Brian Pratt
Resolved:2024-04-17 13:17 by Brian Pratt
Resolution:Fixed
Closed:2024-04-17 13:17 by Brian Pratt
2024-01-17 09:16 Brian Pratt
Title»We should allow adducts with formulaic losses on mass-only molecule description (e.g. don't complain that Adduct "[M-CO2]-" calls for removing more C atoms than are found in the molecule [+331.977251])
Assigned To»Brian Pratt
Type»Defect
Area»Skyline
Priority»3
per https://skyline.ms/announcements/home/issues/exceptions/thread.view?entityId=ff9f6802-9676-103c-a05f-22f53556af9e&_anchor=63176

Brendan comments:

 It does seem valid for a user to not know the exact base formula but know the formula of the adduct.
And, of course, this location should be reporting this error to the user and not throwing an unhandled exception.

That is don't throw this kind of thing:
Error message: Adduct "[M-CO2]-" calls for removing more C atoms than are found in the molecule [+331.977251]
2024-04-17 13:17 Brian Pratt
resolve as Fixed
Statusopen»resolved
fixed in commit f9dd888b91fd3d001cc0d2537c2809737656701a
2024-04-17 13:17 Brian Pratt
close
Statusresolved»closed
Assigned ToBrian Pratt»Guest