Description Usage Format Value Author(s) Source
convertExampleDF
is a data.frame
which comprises
information on a specific metabolite per row stating the average retention
time, average m/z, the name of the metabolite, the adduct ion name and the
spectrum reference file name. The function allocatePrecursor2mz
uses
data.frame
s of the kind of sd01\_outputXCMS
and
sd02\_deconvoluted
to create a data.frame
of the kind of
convertExampleDF
. Allocation of precursor ions to candidate
m/z values is based on minimal distance of m/z and deviance of retention time
based on an objective function. See ?allocatePrecursor2mz
for further
information.
1 |
data.frame
data.frame
Thomas Naake, thomasnaake@googlemail.com
internal
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