Dear MS-DIAL development team,
First, thank you for creating and maintaining MS-DIAL, which has been an invaluable tool for our metabolomics and lipidomics workflows.
I am writing to seek advice regarding a specific issue with adduct ion assignment during peak annotation. In one of my recent datasets, MS-DIAL annotated a prominent chromatographic peak as a sodium adduct ([M+Na]+), whereas based on manual inspection of the MS/MS fragmentation pattern, accurate mass, and isotopic distribution, it is actually the protonated molecule ([M+H]+).
I have searched through the alignment and identification parameter settings, but I could not find a straightforward way to manually override or force a specific adduct type for an individual compound or annotation result after the alignment step.
Could you please advise if there is a built-in feature or a recommended workflow to:Manually correct or re-assign the adduct type for a specific feature within the UI?
Exclude specific adduct ions (such as [M+Na]+) from being considered for certain compounds during the annotation phase?
Thank you very much for your time, support, and continued development of this fantastic software.
Best regards
Dear MS-DIAL development team,
First, thank you for creating and maintaining MS-DIAL, which has been an invaluable tool for our metabolomics and lipidomics workflows.
I am writing to seek advice regarding a specific issue with adduct ion assignment during peak annotation. In one of my recent datasets, MS-DIAL annotated a prominent chromatographic peak as a sodium adduct ([M+Na]+), whereas based on manual inspection of the MS/MS fragmentation pattern, accurate mass, and isotopic distribution, it is actually the protonated molecule ([M+H]+).
I have searched through the alignment and identification parameter settings, but I could not find a straightforward way to manually override or force a specific adduct type for an individual compound or annotation result after the alignment step.
Could you please advise if there is a built-in feature or a recommended workflow to:Manually correct or re-assign the adduct type for a specific feature within the UI?
Exclude specific adduct ions (such as [M+Na]+) from being considered for certain compounds during the annotation phase?
Thank you very much for your time, support, and continued development of this fantastic software.
Best regards