LipidMS (version 3.0.0)

searchIsotopesmsbatch: Targeted isotopes search for msbatch

Description

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

Usage

searchIsotopesmsbatch(
  msbatch,
  label,
  adductsTable = LipidMS::adductsTable,
  ppm = 10,
  coelCutoff = 0.7
)

Arguments

msbatch

annotated msbatch.

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.

Value

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

Examples

# NOT RUN {
msbatch <- batchProcessing(metadata = "metadata.csv", polarity = "positive")
msbatch <- alignmsbatch(msbatch)
msbatch <- groupmsbatch(msbatch)
msbatch <- annotatemsbatch(msbatch)
searchIsotopesmsbatch(msbatch, label = "13C")
# }
# NOT RUN {
# }