sneumann / xcms

This is the git repository matching the Bioconductor package xcms: LC/MS and GC/MS Data Analysis
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Add LC-MS feature grouping functionality to xcms #572

Closed jorainer closed 2 years ago

jorainer commented 2 years ago
jorainer commented 2 years ago

Note that the unit tests fail on macOS and Windows because of the warning of mzR being built with a different Rcpp version.

jorainer commented 2 years ago

Thanks @sneumann for your comments! I made now some changes (e.g. add parameter transform to plotChromatogramsOverlay to allow data transformation).

Regarding the naming: I totally agree. I would keep the names of the functions as they are (i.e. groupFeatures) because they are defined in MsFeatures and actually are just defining groups - anything like combine aggregate would imply IMHO already a combination of the actual values. If OK for you I would do some rewording in the documentation and the vignette to replace feature grouping with e.g. the compounding that you suggested (is that in fact a recognized word in untargeted LC-MS analysis?).

jorainer commented 2 years ago

@sneumann , I've reformulated part of the documentation and vignette also introducing the term compounding. Please have a look at it if you find the time.

sneumann commented 2 years ago

looks good to me now.