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Table 2 43 out of 99 compounds included in the five classes

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 IUPAC Predicted Name
Organic acid Citramalic acid 2-hydroxy-2-methylbutanedioic acid Organic acid
  Citric acid 2-hydroxypropane-1,2,3-tricarboxylic acid Organic acid
  Fumaric acid (E)-but-2-enedioic acid Organic acid
  Glycolic acid 2-hydroxyacetic acid Organic acid* and Sugar
  Maleic acid (Z)-but-2-enedioic acid Organic acid
  Malic acid 2-hydroxybutanedioic acid Organic acid
  Malonic acid propanedioic acid Organic acid
  Mandelic acid 2-hydroxy-2-phenylacetic acid Organic acid
  Oxalic acid oxalic acid Organic acid
  Oxamic acid oxamic acid Organic acid
  Shikimic acid (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid No annotation
  Succinic acid butanedioic acid Organic acid
Sugar Arabinose (2S,3R,4R)-2,3,4,5-tetrahydroxypentanal Sugar
  Arabitol (2R,4R)-pentane-1,2,3,4,5-pentol Sugar
  Fructose (3S,4R,5R)-2-(hydroxymethyl)oxane-2,3,4,5-tetrol Sugar
  Galactose (3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol Sugar
  Glucose (3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol Sugar
  Inositol cyclohexane-1,2,3,4,5,6-hexol Sugar* and Organic acid
  Maltose (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydrox y-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol Sugar
  Mannose (3S,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (2R,3R,4S,5S,6R)-2-[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl) Sugar
  Melezitose -2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ox yoxolan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol Sugar
  Ribitol pentane-1,2,3,4,5-pentol Sugar
  Ribose (3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol Sugar
  Sucrose (2R,3R,4S,5S,6R)-2-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymet hyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol Sugar
  Threitol (2R,3R)-butane-1,2,3,4-tetrol Sugar
  Trehalose (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihyd roxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol Sugar
  Xylose (2S,3R,4S,5R)-oxane-2,3,4,5-tetrol Sugar
  Glycerol propane-1,2,3-triol Sugar
Sugar phosphate Ribulose-5-phosphate [(2R,3R)-2,3,5-trihydroxy-4-oxopentyl] dihydrogen phosphate Sugar phosphate
Amine Cadaverine pentane-1,5-diamine Amine
  Dopamine 4-(2-aminoethyl)benzene-1,2-diol Amine
  Isobutylamine 2-methylpropan-1-amine Amine
  n-Butylamine butan-1-amine Amine
  n-Propylamine propan-1-amine Amine
  Putrescine butane-1,4-diamine Amine
  Spermidine N'-(3-aminopropyl)butane-1,4-diamine No annotation
  Spermine N,N'-bis(3-aminopropyl)butane-1,4-diamine No annotation
  Tyramine 4-(2-aminoethyl)phenol Amine
  Histamine 2-(1H-imidazol-5-yl)ethanamine Amine
  Serotonin 3-(2-aminoethyl)-1H-indol-5-ol Amine
  Tryptamine 2-(1H-indol-3-yl)ethanamine Amine
Fatty acid Heptadecanoic acid heptadecanoic acid Fatty acid
  Octadecanoic acid octadecanoic acid Fatty acid
  1. Table 2 shows 43 standard compounds classified to the five metabolite groups constituting the SIMCA method. Table 3 shows the remaining 56 standard compounds. Table 2 and 3 also show the predicted name of each compound by the SIMCA algorithm. If a compound was classified into some groups, the groups were fastened by "and". The asterisk (*) indicates the group with higher p-value. If a compound was not classified into any groups, the predicted name was described as "No annotation".