## -------------------------------------------------------------------------- library(msPurity) msmsPths <- list.files(system.file("extdata", "lcms", "mzML", package="msPurityData"), full.names = TRUE, pattern = "MSMS") xset <- xcms::xcmsSet(msmsPths, nSlaves = 1) xset <- xcms::group(xset) xset <- xcms::retcor(xset) xset <- xcms::group(xset) ## -------------------------------------------------------------------------- pa <- purityA(msmsPths, interpol = "linear") pa <- frag4feature(pa, xset, create_db=TRUE) ## -------------------------------------------------------------------------- result <- spectral_matching( pa@db_path, out_dir = tempdir())