clean_user_dbu: Extract InChIKey for compounds that have experimental RI

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

Extract InChIKey for compounds that have experimental RI

Description

clean_user_dbu, an internal function, offers a way to extract InChIKey for compounds that have experimental RI from the "USER.DBU" file.

Usage

clean_user_dbu(file)

Arguments

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

Details

RI values in the cleaned RI table obtained by clean_ri_dat cannot be linked to compounds in the msp file. Providing that the "USER.DBU" file in the installation path (e.g., "~/Programs/nist17/mssearch") contains InChIKey of each compound in RI table. However this file is not human readable. Therefore, this function provides a way to clean the "USER.DBU" file. Then, we can link experimental RI values to the compounds in the msp file.

Value

A data.frame containing four variables, Name, InChIKey, ID, and "Formula"

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