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Topic: Post-identification issues 2 (Read 463 times) previous topic - next topic

Post-identification issues 2

Hello, guys!

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:

Code: [Select]
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!



Re: Post-identification issues 2

Reply #1
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.

Re: Post-identification issues 2

Reply #2
Hi Sergey,

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.


Re: Post-identification issues 2

Reply #3
Hi, Hiroshi!

Was extremely busy these weeks. I'll try to get to the thing during next week and report ASAP.