Agilent_quantT_MSclust: Demonstration dataset for MS.clust

In MSeasy: Preprocessing of Gas Chromatography-Mass Spectrometry (GC-MS) data

Description

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=TRUE) from Agilent data. It can be used with the function MS.clust:

(i) to identify the optimal number of clusters.

(ii) to obtain two profiling matrices, one with the corrected peak area and one with the percent of the total corrected area

Usage

data(Agilent_quantT_MSclust)

Format

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

• third column corrected peak area (corrArea)

• fourth column percent of the total corrected area (PercTotal)

• 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)

Examples

data(Agilent_quantT_MSclust)

MSeasy documentation built on May 2, 2019, 10:02 a.m.