calc_RT: Back-calculate Retention Times

In Aariq/chemhelper: Helper Functions For Dealing With GCMS and LCMS data from IonAnalytics

Back-calculate Retention Times

Description

This function back-calculates expected retention times given a Van Den Dool and Kratz retention index

Usage

calc_RT(ris, alkanesRT, C_num)

Arguments

ris	A vector of retention indices used to estimate retention times
alkanesRT	A vector of retention times of standard alkanes, in descending order
C_num	A vector of the numbers of carbons for each of the alkanes

Value

A vector of expected retention times

See Also

calc_RI

Examples

alkanes <- data.frame(RT = c(1.88, 2.23, 5.51, 8.05, 10.99,
                             14.10, 17.20, 20.20, 22.90, 25.60,
                             28.10, 30.50, 32.81, 35.22, 37.30),
                      C_num = 6:20)
calc_RT(1007.942, alkanes$RT, alkanes$C_num)

Aariq/chemhelper documentation built on Feb. 24, 2023, 8:16 p.m.