nontargetWrap: Wrapper Function for Package nontarget
In schymane/ReSOLUTION: SOLUTIONS for High ReSOLUTION Mass Spectrometry

Description Usage Arguments Value Author(s) See Also Examples

This wrapper function runs the nontarget workflow with selected default settings for positive and negative mode, creating many output files to interpret the results.

1 2	nontargetWrap(peaklist_file, desc, path, pos=TRUE, inclHomol=FALSE, colnums=c(1,3,5))

`peaklist_file`	File containing the peak list
`desc`	Description - used to create file names
`path`	Path in which to save the results files
`pos`	Define the mode. Default `TRUE` indicates positive data, `FALSE` indicates negative data.
`inclHomol`	Indicate whether to include homologue series detection. Default `FALSE`. If `TRUE`, all plus certain selected series are screened. Can be very time consuming and lead to memory errors.
`colnums`	Define the location of the mz, int and RT columns in `peaklist_file`. The default `c(1,3,5)` works on enviPick output. Must be redefined for other peaklists to avoid strange results!

Results are saved into many output files in path

Emma Schymanski (<emma.schymanski@uni.lu>, wrapper), Martin Loos (nontarget).

nontarget.

#Note: this produces a lot of files, caution before trying.
peaklist_path <- system.file("extdata","Blind_nano_IS_toPeak750.txt",package="ReSOLUTION")
test_path <- paste0(getwd(),"/nontargettest")
dir.create(test_path)
nontargetWrap(peaklist_path, "BlindNanoIS_testWrap_to750", test_path, pos=TRUE, inclHomol=FALSE, colnums=c(1,3,5))
gc() #clear memory after.