annotateIsotopes: Annotate isotopes

In LipidMS: Lipid Annotation for LC-MS/MS DDA or DIA Data

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
)

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.

Value

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

Author(s)

M Isabel Alcoriza-Balaguer <[e-mail]>

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.

LipidMS documentation built on May 29, 2024, 11:24 a.m.