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LipidMS (version 3.0.5)

annotateIsotopes: Annotate isotopes

Description

Annotate isotopes based on mass differences, retention time and peak correlation if required.

Usage

annotateIsotopes(
  peaklist,
  rawScans,
  dmz,
  drt,
  massdiff,
  charge,
  isotopeAb,
  m0mass,
  corThr,
  checkInt,
  checkCor
)

Value

peaklist with 6 columns (mz, RT, int, peakID, isotope and isoGroup).

Arguments

peaklist

extracted peaks. Data.frame with 4 columns (mz, RT, int and peakID).

rawScans

raw scan data. Data.frame with 5 columns (mz, RT, int, peakID and Scan).

dmz

mass tolerance in ppm.

drt

RT windows with the same units used in peaklist.

massdiff

mass difference.

charge

charge.

isotopeAb

isotope natural abundance.

m0mass

mass of the most abundant naturally occurring stable isotope.

corThr

peak correlation threshold.

checkInt

logical. If TRUE, relative intensity is checked.

checkCor

logical. If TRUE, peaks correlation is checked.

Author

M Isabel Alcoriza-Balaguer <maialba@iislafe.es>

References

Isotope annotation has been adapted from CAMERA algorithm: Kuhl C, Tautenhahn R, Boettcher C, Larson TR, Neumann S (2012). “CAMERA: an integrated strategy for compound spectra extraction and annotation of liquid chromatography/mass spectrometry data sets.” Analytical Chemistry, 84, 283–289. http://pubs.acs.org/doi/abs/10.1021/ac202450g.