MSeasy (version 5.3.3)

Agilent_MSDataCreation: Demonstration folder for MS.DataCreation with option DataType=Agilent

Description

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.

Usage

Agilent_MSDataCreation

Format

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.

Examples

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)