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

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

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)
#>   xid     mz1     mz2     rt1    rt2
#> 1   2 227.139 227.139 251.382 251.76