clean_ri_dat: Extract experimental RI from NIST

In QizhiSu/mspcompiler: Compile Mass Spectral Libraries from Various Sources

Extract experimental RI from NIST

Description

clean_ri_dat, an interanl function, offers a way to extract RI from the "ri.dat" file.

Usage

clean_ri_dat(file)

Arguments

file	The "ri.dat" file in the installation path (e.g., "~/Programs/nist17/mssearch").

Details

Once you have NIST library installed, there will be a "ri.dat" file in the installation path (e.g., "~/Programs/nist17/mssearch"). This file contains all experimental RI in the NIST library but it is not human readable. This function provides a way to convert the "ri.dat" file into a data.frame, so that we can better leverage the RI information present in the NIST library and to incorporate them into the msp file.

Value

A cleaned data.frame containing experimental RI from NIST

QizhiSu/mspcompiler documentation built on May 7, 2024, 4:25 a.m.