check_several: Check for overlapping molecules.

In enviPat: Isotope Pattern, Profile and Centroid Calculation for Mass Spectrometry

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_number.
peak_number	If overlap: with which peak(s) of the other compound(s)? Refers to peak number.

Author(s)

Martin Loos, Christian Gerber

See Also

isopattern envelope

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 documentation built on Oct. 21, 2022, 5:06 p.m.