Features detection Issue #261
Description
Hey I'm new at using MZmine and I wanted to use the Formula prediction tool, but I have issues with it. For some features of my features list I know (they are standards molecules) I do not have the proper formula predicted. The good one is always second or third best formula predicted but never the first. And the first formula itself has one or two sulfurs, which is no right.
My datas were calibrated and when I check what isotopic peaks were used for the formula prediction, it only uses M and M+1, not M+2 which could solve the issue (I believe). How could I solve this ? can the formula prediction use the M+2 ? is it my isotope resolver that is wrong ? I am very lost. thanks in advance.
My datas are LC-MS datas acquired with LC-Orbitrap.
example with one of the features I have Issues with :
