searchIsotopesmsbatch {LipidMS} | R Documentation |
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.
Author(s)
M Isabel Alcoriza-Balaguer <maribel_alcoriza@iislafe.es>
Examples
## Not run:
msbatch <- batchProcessing(metadata = "metadata.csv", polarity = "positive")
msbatch <- alignmsbatch(msbatch)
msbatch <- groupmsbatch(msbatch)
msbatch <- annotatemsbatch(msbatch)
searchIsotopesmsbatch(msbatch, label = "13C")
## End(Not run)
[Package LipidMS version 3.0.5 Index]