IsoCor
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Formula for Correction should be "de-adducted"?
My reading of the documentation suggests that I should use the molecular formula of the metabolite for the instantiation of the corrector object; however, the observed molecular entity in the mass spectrometry experiment will be the adduct of the metabolite.
The documentation states:
''' For instance, in the following situations, the formulas should include:
for MS measurements: all atoms of the detected ion
'''
So if I measure the proton adduct of glucose, should the formula for correction be "C6H12O6" or should it be "C6H13O6" or should I treat the adduct as a derivative?
I'm specifically looking at LC-MS data and only MS1 data.