group2D: Group 2D Peaks

In jmorim/twoDxc: 2D LC and GC/MS Data Analysis

Description

This function takes an xsAnnotate object produced by CAMERA and groups the pseudospectrum groups according to their m/z's, 1D retention time, and 2D retention time. The default chromatographic/MS tolerances are 5s 2D RT tolerance and 20 ppm m/z tolerance. Your system's mileage may vary.

Usage

group2D(
  object,
  mod.time,
  delay.time = 0,
  rt.tol = 180,
  rt2.tol = 5,
  ppm.tol = 20,
  parallelized = F,
  tail.fix = F,
  verbose = F
)

Arguments

object	An xsAnnotate object returned by CAMERA that needs 2D peak grouping
mod.time	The modulation time for the comprehensive 2D run
delay.time	The time before the injection reaches the detector, defaults to 0
rt.tol	The grouping tolerance in the RT dimension
ppm.tol	The grouping tolerance in the m/z dimension
parallelized	If true, runs grouping in parallel. Requires the future package
tail.fix	If true, corrects for erroneous grouping when prevalent compounds tail in the first dimension

Value

An xsAnnotate2D object with the added pspec2D slot

jmorim/twoDxc documentation built on Feb. 19, 2021, 10:07 p.m.