I've noticed some weird thing with post ident. What i want to have, is an ability to identify all possible adducts for my metabolite library. So, the postIdent .txt file has a separate entry for each adduct for each metabolite. Like this:
18-Hydroxycortisol 379.21152 6.22 [M+H]+ C21H30O6
18-Hydroxycortisol 401.19346 6.22 [M+Na]+ C21H30O6
18-Hydroxycortisol 417.1674 6.22 [M+K]+ C21H30O6
18-Hydroxycortisol 396.23807 6.22 [M+NH4]+ C21H30O6
18-Hydroxycortisol 361.20204 6.22 [M+H-H2O]+ C21H30O6
18-Hydroxycortisol 348.19148 6.22 [M+H-2H2O]+ C21H30O6
18-Hydroxycortisol 383.1828967 6.22 [M+Na-H2O]+ C21H30O6
MS-DIAL output - attached. To all these masses the adduct [M+H]+ is attributed wrongly.
How to overcome?
Thx in advance!
The whole adduct detection output appears completely broken to me, as output like on the picture (see attached) makes completely no sense.
Why even something with a difference in RT of 0.12 min could be mapped as an adduct of a feature at 9.54... This time i've left only M+H+ adducts in post-ident text file.
thanks, I also encountered the same issue recently. It was completely a bug in the alignment process although the annotation is fine in annotating peaks for each sample file.
I fixed the issue, and I uploaded a trial version of new msdial here.
Could you please try to use this? and, please let me know your update.
Was extremely busy these weeks. I'll try to get to the thing during next week and report ASAP.