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Table 4 Interclass distance resulting from SIMCA

From: GC/MS based metabolomics: development of a data mining system for metabolite identification by using soft independent modeling of class analogy (SIMCA)

Class name Sugar phosphate Organic acid Sugar Amine Fatty acid PC number Important m/z
Sugar phosphate 0.00 1.21 1.05 1.85 1.79 1 89, 147, 217, 299
Organic acid 1.21 0.00 1.46 3.81 4.38 1 101, 133, 147
Sugar 1.05 1.46 0.00 2.72 2.53 1 89, 103, 147, 217
Amine 1.85 3.81 2.72 0.00 4.32 1 86, 100, 174
Fatty acid 1.79 4.38 2.53 4.32 0.00 1 117, 129, 132, 145
  1. We used only one PC for all groups in order to make a robust model without over-fit. A distance close to zero indicates that the two classes are virtually identical, and the value above 1.0 indicates real differences. The important m/z contributed to a model was indicated, and the most important m/z was shown by bold type.