diff --git a/R/leMsMs.r b/R/leMsMs.r index ed47a7e8ecfd9f72c5ebc301440a262bd74fdc04..563f962044d6c83d5cd5cf3bfe00c2a9db3576f9 100755 --- a/R/leMsMs.r +++ b/R/leMsMs.r @@ -293,6 +293,10 @@ msmsWorkflow <- function(w, mode="pH", steps=c(1:8), confirmMode = FALSE, newRec message("msmsWorkflow: Step 8. Peak multiplicity filtering") if (is.null(settings$multiplicityFilter)) { message("msmsWorkflow: Step 8. Peak multiplicity filtering skipped because multiplicityFilter parameter is not set.") + w@aggregated <- addProperty(w@aggregated, "formulaMultiplicity", "integer", 1) + w@aggregated <- addProperty(w@aggregated, "filterOK", "logical", FALSE) + w@aggregated$filterOK <- !((is.na(w@aggregated$formulaCount) | w@aggregated$formulaCount==0) & (is.na(w@aggregated$reanalyzed.formulaCount) | w@aggregated$reanalyzed.formulaCount==0)) + w@aggregated <- addProperty(w@aggregated, "problematicPeak", "logical", FALSE) } else { # apply heuristic filter w@aggregated <- filterMultiplicity(w = w, archivename = archivename, mode = mode, multiplicityFilter = settings$multiplicityFilter)