assign_ri: Assign experimental RI to compounds in the msp file
In QizhiSu/mspcompiler: Compile Mass Spectral Libraries from Various Sources

assign_ri

R Documentation

Assign experimental RI to compounds in the msp file

Description

assign_ri offers a way to assign experimental RI to the msp file if you have NIST library installed.

Usage

assign_ri(lib, ri_table, polarity = "semi-polar")

Arguments

`lib`	The EI library generated by `read_lib`.
`ri_table`	The RI table cleaned up by `extract_ri`.
`polarity`	The polarity of the column. Can be either "semi-polar", "non-polar", or "polar".

Details

Depending on the column polarity, experimental RI can be assigned to compounds in the msp file. Providing that "capillary" GC columns are commonly used. This function will only keep RI records from "capillary" columns and "Lee RI" will be removed. When there are multiple records for a single compound, the median RI will be used and if the standard deviation is higher than 30, this value will be discarded. This function supports parallel computing.