LipidMS (version 3.0.0)

searchIsotopes: Targeted isotopes search

Description

This function uses annotation results of deisotoped data to search for isotopes in raw data.

Usage

searchIsotopes(
  msobject,
  label,
  adductsTable = LipidMS::adductsTable,
  ppm = 10,
  coelCutoff = 0.7,
  results,
  dbs
)

Arguments

msobject

msobject.

label

isotope employed for the experiment. It can be "13C" or "D".

adductsTable

adducts table employed for lipids annotation.

ppm

mass error tolerance.

coelCutoff

coelution score threshold between isotopes. By default, 0.7.

results

target list to search isotopes. If missing, all results from the msobject are searched. It is used by searchIsotopesmsbatch.

dbs

list of data bases required for annotation. By default, dbs contains the required data frames based on the default fragmentation rules. If these rules are modified, dbs may need to be supplied. See createLipidDB and assignDB.

Value

List with the isotopes for each compound in the results data frame.

Examples

# NOT RUN {
msobject <- idPOS(LipidMSdata2::msobjectDIApos)
searchIsotopes(msobject, label = "13C")
# }
# NOT RUN {
# }