This demonstration dataset includes 2 GC-MS analyses of Lavandula, representing a total of 54 chromatogram's peaks. The file was created with MS.DataCreation (option quant=FALSE) from Agilent data. It can be used with the function MS.clust:
(i) to identify the optimal number of clusters.
(ii) to obtain the fingerprinting matrix (absence or presence of peaks for all samples)
A data frame with 54 chromatogram's peaks from 2 GC-MS analyses.
header line the first row contains columns' names
first column name of the sample/analysis
second column retention time of the peak
following columns mean relative mass spectrum of the peak (the intensity of one mass fragment (m/z) per column; Mean mass spectrum calculated by averaging 5 percent of the mass spectra surrounding the apex; The intensity of each mass fragment is transformed to a relative percentage of the highest mass fragment per spectrum)