matchIonMode: Compare against a MS2 library

In michaelwitting/genedataRutils: Collection of utility functions to work with .gda files in R

Description

matchIonMode allows to matches Cluster from different ion modes against each other. Cluster are matched by retention time and then checked if they share a common neutral mass.

Usage

matchIonMode(
  pos,
  neg,
  pos_adducts = c("[M+H]+", "[M+Na]+"),
  neg_adducts = c("[M-H]-"),
  tolerance = 0,
  ppm = 0,
  rtOffset = 0,
  rtimeTolerance = Inf
)

Arguments

pos	list List with data read from .gda file containing grouped MS1 cluster from negative mode
pos_adducts	character vector with adducts in positive mode to check
neg_adducts	character vector with adducts in negative mode to check
tolerance	numeric absolute tolerance for matching of peaks
ppm	numeric relative tolerance for matching of peaks
rtOffset	numeric known offset between measurement and library RT
rtimeTolerance	numeric tolerance for retention time search

Value

data.frame with the results

michaelwitting/genedataRutils documentation built on April 30, 2021, 5:11 p.m.