searchIsotopes: Targeted isotopes search

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

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.

Author(s)

M Isabel Alcoriza-Balaguer <[e-mail]>

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