diff --git a/NAMESPACE b/NAMESPACE index 1529b553c039154520726d6097135d080067fd3f..88439a8fe3116874d2df7faa770a5b216314bb63 100644 --- a/NAMESPACE +++ b/NAMESPACE @@ -9,6 +9,7 @@ export(load_compound_input) export(load_data_input) export(load_inputs) export(mk_comp_tab) +export(prescreen) export(run) export(run_in_dir) import(data.table) diff --git a/R/api.R b/R/api.R index b8a85b6dc6b3307a0bf7a286b1f6a5c8fe0f6c3f..95b06eee225361ee033a0b3bd3561ba05e0771fc 100644 --- a/R/api.R +++ b/R/api.R @@ -293,3 +293,14 @@ conf_trans <- function(conf) { conf$prescreen <- conf_trans_pres(conf$prescreen) conf } + +##' @export +prescreen <- function(m) { + ## Top-level auto prescreening function. + m$qa <- create_qa_table(m$extr$ms,m$conf$prescreen) + mms1 <- assess_ms1(m) + m <- assess_ms2(mms1) + fields <- c("Files","adduct","ID",QA_COLS) + m$out$tab$ftab <- merge(m$out$tab$comp,m$qa$ms[,..fields],by=c("Files","adduct","ID")) + m +}