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ML Match

Source: R/ml_match.R
ml_match.Rd

Trains, fits, and uses a machine learning model on known metabolite data to predict unknown metabolite pair matches.

Usage

ml_match(ms1, ms2, mz_thresh = 15, rt_thresh = 1, prob_thresh = 0.5, seed = 72)

Arguments

ms1

A massSight object representing the results of a preprocessed LC-MS experiment

ms2

A massSight object representing the results of a second preprcoessed LC-MS experiment

mz_thresh

numeric Mass to Charge threshold. Used to limit potential matches between metabolites.

rt_thresh

numeric Retention Time threshold. Used to limit potential matches between metabolites

seed

Seed value for reproducibility

Value

A dataframe consisting of predicted metabolite pairs

Note

This function requires semi-annotated data (some metabolites must be named)

Examples

if (FALSE) { # \dontrun{
ml_match(ms1, ms2, mz_thresh = 15, rt_thresh = .5, seed = 2)
} # }