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To test for the best unsupervised clustering method, a dataset where molecules are already identified is created. Each molecule is represented by several samples mass spectrum. Here, the dataset contains 10 molecules obtained in different samples (84 Lavandula GC-MS analyses). In the function MS.test.clust, different clustering methods are tested for their abilities to find the correct structure of the dataset. Three different cluster validity indices are calculated to evaluate the results: the matching coefficient, the silhouette width and the Dunn index (see MS.test.clust for details)
● Data Source:
CranContrib
● Keywords: datasets
● Alias: Data_testclust
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This demonstration folder includes 2 raw GC-MS analyses of Petrel in ASCII format. The data in ASCII format have to be transformed with the function trans.ASCII for further analyses with MS.DataCreation. The folder can be used with the function trans.ASCII to transform the raw ascii GC-MS data in the format suitable for MS.DataCreation.
● Data Source:
CranContrib
● Keywords: datasets
● Alias: ASCII_TransASCII
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This demonstration folder includes 2 transformed GC-MS analyses of Petrel obtained from trans.ASCII. The two analyses represent a total of 67 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.
● Data Source:
CranContrib
● Keywords: datasets
● Alias: ASCII_MSDataCreation
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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:
● Data Source:
CranContrib
● Keywords: datasets
● Alias: ASCII_MSclust
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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:
● Data Source:
CranContrib
● Keywords: datasets
● Alias: Agilent_quantT_MSclust
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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:
● Data Source:
CranContrib
● Keywords: datasets
● Alias: Agilent_quantF_MSclust
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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.
● Data Source:
CranContrib
● Keywords: datasets
● Alias: Agilent_MSDataCreation
●
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