Hi, I did untargeted metabolite profiling by using Thermo, and used mzcloud as well as chemspider for putative annotation. I wonder how to deal with duplicated features. Should I use them all for multivariate analysis or is it better to remove the duplicates beforehand? If I need to remove the duplicates, what parameters do you use to decide which hit to be used?
For example, I got four hits of metabolite “X” with 2–3 min difference in retention time, and all similarity matching of more than 90%
We have added a basic function to allow users to merge duplicate features (i.e. with same annotations) based on their mean or median intensities values, similar to merging technical replicates.
You can find this function in “Other Utils” => “Merge Duplicate Records” (after the server is updated late this week)