Annotate MS2 using SIRIUS

Function to identify feature structure using SIRIUS (https://bio.informatik.uni-jena.de/software/sirius/)

Usage

annotate_SIRIUS(ms2.data, groupdir = "grouped_mgf", outdir = "SIRIUS_output")

Arguments

ms2.data

An MSpectra object containing MS2 data

ms1.data

A data.frame containing the columns 'FeatureID', 'mzmed' and 'rtmed'

Value

A dataframe with the results of annotation using SIRIUS