basepeak_finder: Find Monoisotopic Peaks for enriched features

In jcapelladesto/geoRge: Isotopic label tracking for untargeted metabolomics

Description

Find the monoisotopic peak of the putative isotopologues detected by PuInc_seeker()

Usage

basepeak_finder(
  PuIncR = NULL,
  XCMSet = NULL,
  UL.atomM = NULL,
  L.atomM = NULL,
  ppm.s = NULL,
  rt.win.min = 1,
  Basepeak.minInt = NULL,
  Basepeak.Percentage = 0.7,
  noise.quant = 0
)

Arguments

PuIncR	Result of PuInc_seeker
XCMSet	The xcmsSet with labelled and unlabelled samples
UL.atomM	Mass of the Unlabelled atom used in labelling experiments
L.atomM	Mass of the Labelled atom used in labelling experiments
ppm.s	ppm window to use to search the monoisotopic peak
rt.win.min	Minimum retention time window in which the isotopologues are expected to coelute
Basepeak.minInt	Minimum value of intensity/Area for the candidate to be a candidate monoisotopic peak
Basepeak.Percentage	If more than one high-intensity base peak is found, a percentage of the highest one is used to avoid the assignation of high natural abundant peaks belonging to a monoisotopic peak

Value

A list containing:

geoRge

Dataframe containing results for features for which a base peak was found

params

Inputed arguments to be inherited by label_compare

jcapelladesto/geoRge documentation built on Sept. 18, 2021, 2:05 p.m.