Table 1.
Summary of the standard mixture metabolite profiling.
| Name | Mass count | RI | Score | RI dev | Sample Count | Corr Coef |
|---|---|---|---|---|---|---|
| Glycolic acid | 20 | 1056.8 | 977 | 6.2 | 27 | 0.874 |
| Alanine | 19 | 1090.0 | 950 | 0.7 | 27 | 0.968 |
| Valine | 20 | 1213.5 | 960 | -4.7 | 27 | 0.982 |
| Leucine | 7 | 1267.9 | 995 | -1.8 | 27 | 0.988 |
| Isoleucine | 7 | 1289.7 | 993 | -1.1 | 27 | 0.990 |
| Proline | 20 | 1299.2 | 869 | -1.2 | 27 | 0.987 |
| Nicotinic acid | 13 | 1301.5 | 959 | -1.7 | 27 | 0.986 |
| Glycine | 15 | 1305.0 | 790 | -0.5 | 27 | 0.976 |
| Fumaric acid | 20 | 1346.1 | 880 | 0.1 | 27 | 0.982 |
| Serine | 21 | 1353.2 | 929 | 0.1 | 27 | 0.991 |
| Threonine | 21 | 1380.1 | 917 | -0.6 | 27 | 0.997 |
| Glutaric acid | 20 | 1402.7 | 961 | -1.7 | 27 | 0.947 |
| Alanine, beta- | 21 | 1429.8 | 929 | -5.0 | 27 | 0.994 |
| Homoserine | 20 | 1443.7 | 949 | -1.5 | 27 | 0.820 |
| Aspartic acid | 20 | 1510.0 | 915 | -0.2 | 27 | 0.983 |
| Methionine | 20 | 1519.2 | 922 | -4.7 | 27 | 0.985 |
| Butyric acid, 4-amino- | 19 | 1530.0 | 967 | -3.5 | 27 | 0.950 |
| Glutaric acid, 2-oxo- | 19 | 1567.0 | 955 | 1.2 | 27 | 0.951 |
| Phenylalanine | 21 | 1635.3 | 936 | -6.0 | 27 | 0.982 |
| Ribose | Arabinose | 20 | 20 | 1662.7 | 1662.7 | 915 | 942 | 4.2 | -4.7 | 27 | 0.829 |
| Suberic acid | 20 | 1695.0 | 867 | -0.3 | 27 | 0.985 |
| Aconitic acid | 19 | 1736.9 | 977 | 3.6 | 27 | 0.919 |
| Shikimic acid | 15 | 1791.4 | 975 | 1.1 | 27 | 0.986 |
| Citric acid | 17 | 1806.1 | 920 | -1.6 | 27 | 0.948 |
| Isocitric acid | 9 | 1804.6 | 909 | 0.0 | 27 | 0.828 |
| Arginine | 16 | 1817.8 | 826 | -3.4 | 27 | 0.993 |
| Quinic acid | 14 | 1845.0 | 882 | -1.8 | 27 | 0.896 |
| Fructose | 22 | 1854.3 | 922 | 1.9 | 27 | 0.867 |
| Mannose | 21 | 1869.1 | 908 | -0.1 | 27 | 0.689 |
| Lysine | 20 | 1912.0 | 856 | 0.3 | 27 | 0.993 |
| Histidine | 17 | 1914.1 | 443 | -2.5 | 27 | 0.983 |
| Galacturonic acid | 22 | 1926.8 | 948 | 0.7 | 27 | 0.783 |
| Tyrosine | 21 | 1934.0 | 955 | -1.4 | 27 | 0.988 |
| Sinapic acid | 20 | 2056.1 | 962 | -2.4 | 27 | 0.868 |
| Inositol, myo- | 21 | 2085.0 | 911 | -1.2 | 27 | 0.959 |
| Caffeic acid | 21 | 2133.0 | 957 | 0.2 | 27 | 0.913 |
| Phytol | 21 | 2169.7 | 954 | -0.6 | 27 | 0.745 |
| Tryptamine | 19 | 2244.2 | 864 | -14.8 | 27 | 0.838 |
| Fructose-6-phosphate | 12 | 2286.3 | 661 | 6.5 | 27 | 0.738 |
| Cystine | 13 | 2290.0 | 860 | 0.6 | 27 | 0.971 |
| Glucose-6-phosphate | 21 | 2301.9 | 958 | 5.2 | 27 | 0.866 |
| Maltose | 4 | 2723.7 | 716 | 3.4 | 27 | 0.741 |
| Trehalose | 16 | 2729.8 | 853 | 0.3 | 27 | 0.949 |
The summarised metabolite profile of the chemical standards (see Additional file 6 for full information). Name: metabolite name; Mass count: the number of correlating masses; RI: averaged RI; Score: spectrum similarity according to (1); RI dev; RI deviation from the expected RI; Sample Count: the number of samples in which the metabolite was found; Corr Coef: the correlation coefficient between metabolite input concentration and abundance estimation.