check_parameters4calculate_total_score: Validate Parameters for Calculating Total Score

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

Validate Parameters for Calculating Total Score

Description

This function validates the input parameters required for calculating the total score based on MS1, RT, and MS2 matching. It ensures the weights sum to 1 and that the matching scores are vectors of the same length.

Usage

check_parameters4calculate_total_score(
  mz.match.score,
  RT.match.score,
  SS,
  ms1.match.weight = 0.25,
  rt.match.weight = 0.25,
  ms2.match.weight = 0.5
)

Arguments

mz.match.score	Numeric vector. The matching scores for MS1 peak matching (m/z).
RT.match.score	Numeric vector. The matching scores for retention time (RT) matching.
SS	Numeric vector. The matching scores for MS2 spectral matching (similarity score).
ms1.match.weight	Numeric. Weight assigned to MS1 matching score in the total score calculation. Default is 0.25.
rt.match.weight	Numeric. Weight assigned to RT matching score in the total score calculation. Default is 0.25.
ms2.match.weight	Numeric. Weight assigned to MS2 matching score in the total score calculation. Default is 0.5.

Details

The function checks the following: * Ensures that 'mz.match.score', 'RT.match.score', and 'SS' are vectors of the same length. * Checks that 'ms1.match.weight', 'rt.match.weight', and 'ms2.match.weight' are numeric and that their sum equals 1. * Ensures that all required arguments ('mz.match.score', 'RT.match.score', 'SS', and the weights) are provided.

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 any validation checks fail.

Examples

## Not run: 
# Example of valid inputs
mz_match <- c(0.9, 0.8, 0.7)
rt_match <- c(0.8, 0.7, 0.9)
ss_match <- c(0.7, 0.9, 0.8)

# Validate the parameters
check_parameters4calculate_total_score(
  mz.match.score = mz_match,
  RT.match.score = rt_match,
  SS = ss_match,
  ms1.match.weight = 0.3,
  rt.match.weight = 0.3,
  ms2.match.weight = 0.4
)

## End(Not run)

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