annotateIsotopes {LipidMS} | R Documentation |
Annotate isotopes based on mass differences, retention time and peak correlation if required.
annotateIsotopes(peaklist, rawScans, ppm, rttol)
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. |
peaklist with 6 columns (m.z, RT, int, peakID, isotope and group).
M Isabel Alcoriza-Balaguer <maialba@alumni.uv.es>