This demonstration folder includes 2 GC-MS analyses of Lavandula obtained from Agilent. The two analyses represent a total of 54 chromatogram's peaks. The folder can be used with the function MS.DataCreation that collects and assembles the information from chromatograms and mass spectra of the two samples in a initial data matrix with peaks in row and mass spectrum in columns.
A folder with two different sub-folders (.D folders) , each corresponding to one GC-MS analysis. Each sub-folder contains a rteres file (chromatogram). To be used in
MS.DataCreation, a complementary folder containing the netCDF files (mass spectra) should be downloaded from MSeasy web site: urlhttp://sites.google.com/site/rpackagemseasy/downloads/Agilent_example.zip.
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pathAgilent<-system.file("doc/AGILENT_MSDataCreation",package="MSeasy") ## Not run: #command lines to download netCDF files url1<-"http://sites.google.com/site/rpackagemseasy/downloads/Agilent_example.zip" download.file(url=url1, destfile="AgilentCDF.zip") unzip(zipfile="AgilentCDF.zip", exdir=".") print(paste("Two example folders have been downloaded in ", getwd(), sep=" ")) unlink("AgilentCDF.zip") ## End(Not run)