calculate_confidence_level: Calculate Confidence Level for Metabolite Annotations

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

Calculate Confidence Level for Metabolite Annotations

Description

This function calculates the confidence level for each annotation based on the presence or absence of m/z error, retention time (RT) error, and spectral similarity (SS).

Usage

calculate_confidence_level(annotation_result)

Arguments

annotation_result

A data frame containing the annotation results, including the columns 'mz.error', 'RT.error', and 'SS'.

Details

The function assigns a confidence level to each annotation according to the following rules:

1

All of 'mz.error', 'RT.error', and 'SS' are available (not NA).

2

Any two of the three ('mz.error', 'RT.error', or 'SS') are available.

3

Only one or none of 'mz.error', 'RT.error', or 'SS' is available.

Value

A numeric vector of confidence levels (1, 2, or 3) for each annotation in the input data.

See Also

annotate_metabolites, plot_ms2_matching

Examples

## Not run: 
# Assuming `my_annotation_result` is the annotation data frame:
confidence_levels <- calculate_confidence_level(my_annotation_result)

## End(Not run)

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