score_peak_group: Score a Peak Group Based on Adduct and Polarity Information

In tidymass/metpath: Pathway analysis for metabolomics data

Score a Peak Group Based on Adduct and Polarity Information

Description

This function assigns a score to a peak group based on the detected adduct types, polarity, and isotopic information. Higher scores indicate a higher likelihood of correct identification.

Usage

score_peak_group(peak_group)

Arguments

peak_group

A data frame containing peak group information, including 'Adduct', 'polarity', and 'isotope' columns.

Details

The scoring system is based on the following criteria: - '+50' if the positive adduct is '(M+H)+'. - '+20' if '(M+H)+' is present and is not the '[M]' isotope. - '+20' if the polarity is positive but the adduct is not '(M+H)+'. - '+10' if the polarity is positive, the adduct is not '(M+H)+', and the isotope is not '[M]'. - '+50' if the negative adduct is '(M-H)-'. - '+20' if '(M-H)-' is present and is not the '[M]' isotope. - '+20' if the polarity is negative but the adduct is not '(M-H)-'. - '+10' if the polarity is negative, the adduct is not '(M-H)-', and the isotope is not '[M]'.

Value

A numeric score representing the confidence of the peak group assignment.

tidymass/metpath documentation built on June 1, 2025, 10:05 p.m.