IsoCor icon indicating copy to clipboard operation
IsoCor copied to clipboard

Formula for Correction should be "de-adducted"?

Open jmmitc06 opened this issue 2 months ago • 4 comments

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.

jmmitc06 avatar Apr 18 '24 19:04 jmmitc06