LC-MS Data Analysis for Environmental Science

getalign

R Documentation

Align two peaks vectors by mass to charge ratio and/or retention time

Description

Align two peaks vectors by mass to charge ratio and/or retention time

Usage

getalign(mz1, mz2, rt1 = NULL, rt2 = NULL, ppm = 10, deltart = 10)

Arguments

`mz1`	the mass to charge of reference peaks
`mz2`	the mass to charge of peaks to be aligned
`rt1`	retention time of reference peaks
`rt2`	retention time of peaks to be aligned
`ppm`	mass accuracy, default 10
`deltart`	retention time shift table, default 10 seconds

Value

data frame with aligned peaks table

Examples

mz1 <- c(221.1171, 227.1390, 229.1546, 233.1497, 271.0790 )
mz2 <- c(282.279, 281.113, 227.139, 227.139, 302.207)
rt1 <- c(590.8710, 251.3820, 102.9230, 85.8850, 313.8240)
rt2 <- c(787.08, 160.02, 251.76, 251.76, 220.26)
getalign(mz1,mz2,rt1,rt2)

enviGCMS documentation built on Feb. 16, 2023, 8:08 p.m.