searchIsotopesmsbatch: Targeted isotopes search for msbatch

In LipidMS: Lipid Annotation for LC-MS/MS DDA or DIA Data

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 <[e-mail]>

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)

LipidMS documentation built on May 29, 2024, 11:24 a.m.