| compound |
m/z of the base
(unlabeled) isotopologue;
value to be used for searching metabolite databases for putative identities
of the group |
| isotopologues |
list of m/z of all isotopologues
in the group, including base |
| groupIDs |
ID number of isotopologues
in the xcmsSet object’s “groups” slot; used for
plotting EICs of individual isotopologues |
| RTs |
retention time of each isotopologue |
| meanAbsIntU |
mean absolute intensity
of each isotopologue in the samples treated with unlabeled precursor |
| meanAbsIntL |
mean absolute intensity
of each isotopologue in the samples treated with labeled precursor |
| meanRelIntU |
mean relative intensity
(fraction of total absolute intensity of entire isotopologue group)
of each isotopologue in the samples treated with unlabeled precursor |
| meanRelIntL |
mean relative intensity
of each isotopologue in the samples treated with labeled precursor |
| enrichmentLvsU |
ratio meanRelIntL:meanRelIntU
for each isotopologue |
| p_value |
p-values
from Welch’s t-tests comparing relative intensities
of each isotopologue in unlabeled versus labeled samples |
| sampleData |
absolute intensities of
each isotopologue in every sample |
