Mercurial > repos > lecorguille > xcms_xcmsset
diff xcms_xcmsSet.r @ 36:d39b9aff9cf7 draft
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit 5e066c50d2e4ac6d5796b53331cbd3198ab8c4f9-dirty
| author | lecorguille |
|---|---|
| date | Thu, 05 Apr 2018 18:05:45 -0400 |
| parents | 7f636ad1162b |
| children | 9ada611dd63f |
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--- a/xcms_xcmsSet.r Tue Apr 03 11:37:02 2018 -0400 +++ b/xcms_xcmsSet.r Thu Apr 05 18:05:45 2018 -0400 @@ -101,6 +101,10 @@ # Create a sampleMetada file sampleNamesList <- getSampleMetadata(xdata=xdata, sampleMetadataOutput="sampleMetadata.tsv") +cat("\t\t\tCompute and Store TIC and BPI\n") +chromTIC = chromatogram(xdata, aggregationFun = "sum") +chromBPI = chromatogram(xdata, aggregationFun = "max") + cat("\n\n") # ----- EXPORT ----- @@ -116,7 +120,7 @@ cat("\n\n") #saving R data in .Rdata file to save the variables used in the present tool -objects2save <- c("xdata", "zipfile", "singlefile", "md5sumList", "sampleNamesList") +objects2save <- c("xdata", "zipfile", "singlefile", "md5sumList", "sampleNamesList", "chromTIC", "chromBPI") save(list=objects2save[objects2save %in% ls()], file="xcmsSet.RData")