Fragment issues
- GT11: startung formula is C28H53NO3 and we assume a H adduct in pos mode; output as mfql: C28H55N1O3 with dbe 2. GT11.mfql
It should be C28H54NO3 and a dbe of 2.5
- TGtest: startung formula is C44H79D5O6 and we assume a NH4 adduct in pos mode; output as mfql: C44H83D5O6N1 with dbe 4.TGtest.mfql
Dbe should be 1.5.
- PCtest: startung formula is C39H71D5NO8P and we assume a HCOO adduct in neg mode; output as mfql: C40H72D5N1O9P1 with dbe 6.
It should be C40H72D5N1O10P1 and a dbe of 3.5.
- In this case I think it's just an issue to assign the adduct with HCOO, somehow the second oxygen is missed.
For the others I think there is a problem in calculating the dbe correctly and we have some issues with correctly combining cc and af dicts.
I checked the code, but I did not find the issues yet.
Let's iron out these small mistakes and test that LX1 and 2 are really using the generated mfqls correctly. Then I think we can release the first version.
Best, Oskar