LipidMS (version 1.1.0)

annotateIsotopes: 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).