Description Usage Format Examples
This demonstration dataset includes 2 GC-MS analyses of Petrel, representing a total of 67 chromatogram's peaks. 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)
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A data frame with 67 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)
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