Skip to contents

Sort compound table before importing data

Source: R/table_checks.R
sort_compound_table.Rd

Internal function

Usage

sort_compound_table(compounds_dt = NULL)

Arguments

compounds_dt

a data frame containing the following columns.

Name

The name of the compound

Formula

The compound's chemical formula

Ionization_mode

The ionization mode set in data collection (only Positive and Negative mode allowed).

File

The filename of the .mzXML/.mzML file inluding the path

COLLISIONENERGY

Collision energy applied in MS/MS fragmentation

Details

This function check for the compound data to have unique values (metabolites) per row, before importing the MS/MS data. This function performs the following checks:

  • Create a unique row key: Compound name + Polarity + CE

  • Check if there are any duplicated values based on the keys

  • Sort the compound table by Name and CE value