annotateMz: Annotate MS1 data

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

Description

annotateMz compares measured m/z values with a MS1 library

Usage

annotateMz(
  x,
  ms1library,
  tolerance = 0,
  ppm = 0,
  rtOffset = 0,
  rtimeTolerance = Inf,
  matchAdduct = FALSE,
  adducts = c("[M+H]+")
)

Arguments

x	list List with data read from .gda file containing grouped MS1 cluster
ms1library	data.frame Data frame containing MS1 library, minimal columns are name, adduct and mz
tolerance	numeric absolute tolerance for matching of peaks
ppm	numeric relative tolerance for matching of peaks
rtOffset	numeric Known offset between data and database
rtimeTolerance	numeric tolerance for matching with RT
adducts	character Vector with adducts to be used. Names of adducts between ms1library and adducts have to match!
matchAdducts	boolean Indicates if MS1 library shall be first filtered based on the values in adducts

Value

data.frame with the results

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