Commit eab0fa15 authored by daniel.eilertz's avatar daniel.eilertz
Browse files

Stuff

parent fba044d7
Package: automRm
Title: Fully automatic processing of LC-QQQ data from .mzML to .xlsx
Version: 0.0.0.9000
Version: 0.1.0
Authors@R:
person(given = "Joerg",
family = "Buescher",
......
......@@ -52,14 +52,14 @@ initialize_prm <- function() {
prm$microsearch <- seq(-6,6,1) # steps for microsearch of minimum when propagating consensus peak to single chromatograms
prm$nmet <- 0 # number of metabolites, will be updated later
prm$nsmpl <- 0 # number of samples, will be updated later
prm$polarities = list('Positive'= '+','Negative'= '-','-'='Negative','+'='Positive')
prm$polarities <- list('Positive'= '+','Negative'= '-','-'='Negative','+'='Positive')
# Paths and columns
# prm$RTcolumn <- 'LunaNH2.RT.QQQ'
# prm$excelfile <- paste0(prm$pathprefix, 'data/helperfiles/metabolite_databases/AgilentQQQdb.xlsx') # polar is default
prm$model_path <- paste0(prm$pathprefix, 'data/helperfiles/testdata/LC_machine_learning/model_pcand.Rdata')
prm$model_final_path <- paste0(prm$pathprefix, 'data/helperfiles/testdata/LC_machine_learning/model_finalp.Rdata')
prm$model_path <- paste0(prm$pathprefix, 'data/helperfiles/testdata/LC_machine_learning/rf_model_pcand.Rdata')
prm$model_final_path <- paste0(prm$pathprefix, 'data/helperfiles/testdata/LC_machine_learning/rf_model_finalp.Rdata')
#?
prm$sum12c <- FALSE # sum 12c qual and quant area/height #
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment