enviPat: check_several – R documentation

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check_several

Check for overlapping molecules.

Description

Check for molecules overlapping in m/z, based on isotope fine structures from isopattern or on centroids/intensoids from envelope.

Usage

check_several(pattern, dmz, ppm = TRUE)

Arguments

`pattern`	Output from `isopattern` or from `envelope`.
`dmz`	m/z window. In combination with `ppm=TRUE` set as ppm or with `ppm=FALSE` set as absolute m/z.
`ppm`	Should m/z window be set in ppm (`TRUE`) or absolute m/z (`FALsE`)?

Details

Overlaps in m/z among molecules are screened for within the m/z tolerance defined by the arguments dmz and ppm.

Value

Dataframe with 4 columns, with number of rows equal to the length of argument pattern

`compound`	Chemical formula of the compound
`warning`	Overlap detected?
`to?`	If overlap: with wich other compound(s)? Refers to row number, recycled for peak\#.
`peak\#`	If overlap: with which peak(s) of the other compound(s)? Refers to peak number.

Author(s)

Martin Loos, Christian Gerber

Examples

data(isotopes)
data(chemforms)
pattern<-isopattern(
  isotopes,
  chemforms,
  threshold=0.1,
  plotit=TRUE,
  charge=FALSE,
  emass=0.00054858,
  algo=1
)
check_several(pattern,dmz=0.001,ppm=FALSE)

enviPat

Isotope Pattern, Profile and Centroid Calculation for Mass Spectrometry

v2.4

GPL-2

Authors