check_adduct_table: Validate the Adduct Table

In tidymass/metid: Metabolite identification based on MS1 and MS2 spectra

Validate the Adduct Table

Description

This function checks whether the input adduct table is valid by ensuring it is a data frame and contains the required columns ('adduct' and 'mz'). It also validates the data types of the columns and checks for any missing values.

Usage

check_adduct_table(adduct.table)

Arguments

adduct.table

A data frame containing information about adducts. The table must have two columns: 'adduct' (character) and 'mz' (numeric).

Details

The function performs several checks on the 'adduct.table': * Ensures that the input is a data frame. * Confirms the presence of the required columns: 'adduct' (character) and 'mz' (numeric). * Verifies that the 'adduct' column is of character type and the 'mz' column is numeric. * Checks for missing values ('NA') in either column.

If any of these conditions are not met, the function throws an error with a message explaining the issue.

Value

The function does not return a value but throws an error if the adduct table is invalid.

Examples

## Not run: 
# Example of a valid adduct table
adduct_table <- data.frame(
  adduct = c("(M+H)+", "(M+Na)+"),
  mz = c(1.0073, 22.9893)
)

# Validate the adduct table
check_adduct_table(adduct_table)

# Example of an invalid adduct table (missing 'mz' column)
invalid_table <- data.frame(
  adduct = c("(M+H)+", "(M+Na)+")
)

check_adduct_table(invalid_table) # This will throw an error

## End(Not run)

tidymass/metid documentation built on Oct. 8, 2024, 10:32 p.m.