annotateIsotopes {LipidMS}R Documentation

Annotate isotopes

Description

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

Usage

annotateIsotopes(peaklist, rawScans, ppm, rttol)

Arguments

peaklist

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

rawScans

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

ppm

mass tolerance in ppm.

rttol

rt windows with the same units used in peaklist.

Value

peaklist with 6 columns (m.z, RT, int, peakID, isotope and group).

Author(s)

M Isabel Alcoriza-Balaguer <maialba@alumni.uv.es>


[Package LipidMS version 1.2.0 Index]