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Commit bc151b6a authored by ermueller's avatar ermueller
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Erased the codesnippet from the vignette

parent 6cfb25f8
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......@@ -1563,7 +1563,7 @@ addPeaks <- function(mb, filename_or_dataframe)
cols <- c("cpdID", "scan", "mzFound", "int", "OK")
n <- colnames(df
n <- colnames(df)
# Check if comma-separated or semicolon-separated
d <- setdiff(cols, n)
......
......@@ -282,29 +282,6 @@ First, create a workspace for the \Rvar{msmsWorkflow}:
w <- newMsmsWorkspace()
@
Temporary deposit for the script using msmsRead. Build into actual vignette!
<<eval=FALSE>>=
#####SCRIPT
library(RMassBank)
loadRmbSettings("settings_comrecal_QEx_EX.INI")
loadList("QEx_10_compoundlist.csv")
msmsmzR <- newMsmsWorkspace()
msmsXCMS <- newMsmsWorkspace()
Args <- list(method="centWave", ppm = 5, snthresh = 1.5,
peakwidth = c(20,60), integrate = 1, mzdiff = -0.001, mzCenterFun = "meanApex3")
msmsmzR <- msmsRead(msmsmzR, filetable = "Filelist_QEx.csv", readMethod="mzR", mode="pH", Args=Args)
datadir <- "/vol/data_extern/emma.schymanski@ufz.de/Qexactive/10_centroided_mzMLs"
files <- list.files(datadir, pattern=".mzML", full.names=TRUE)
cpdid <- c(3035,2845,3040,3041,139,3046,297,3050,2856,3052)
msmsXCMS <- msmsRead(msmsXCMS, files=files, cpdids = cpdid, readMethod="xcms",mode="pH",Args=Args)
@
The full paths of the files must be loaded into the container in the array
\Rvar{files}:
......
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