Data for ST000063
| Metabolite structure | All data | F1 | F2 |
|---|---|---|---|
| 1,5-anhydroglucitol | 221972.30 | 152883.53 | |
| 1-deoxyerythritol | 2374.31 | 2108.68 | |
| 1-hexadecanol | 421.44 | 297.17 | |
| 1-monoolein | 2615.68 | 2502.84 | |
| 1-monopalmitin | 404.08 | 259.21 | |
| 1-monostearin | 532.33 | 326.14 | |
| 2,3-dihydroxybutanoic acid NIST | 361.88 | 279.03 | |
| 2,3-dihydroxypyridine | 162.76 | 125.39 | |
| 2-deoxyerythritol | 2169.44 | 2551.86 | |
| 2-deoxytetronic acid | 4892.99 | 4180.45 | |
| 2-hydroxybutanoic acid | 47610.99 | 41949.63 | |
| 2-hydroxyglutaric acid | 247.77 | 233.49 | |
| 2-hydroxyvaleric acid | 8504.19 | 7382.75 | |
| 2-ketoglucose dimethylacetal NIST | 197.74 | 130.72 | |
| 2-ketoisocaproic acid | 1328.88 | 1079.08 | |
| 3,6-anhydro-D-galactose | 343.97 | 190.76 | |
| 3,6-anhydro-D-glucose | 318.95 | 187.69 | |
| 3-hydroxy-3-methylglutaric acid | 184.18 | 151.43 | |
| 3-hydroxybutyric acid | 11012.10 | 9788.76 | |
| 5-aminovaleric acid | 315.47 | 297.37 | |
| acetoacetate | 976.95 | 984.85 | |
| acetophenone NIST | 666.91 | 557.99 | |
| aconitic acid | 538.44 | 581.04 | |
| adipic acid | 1266.66 | 983.89 | |
| alanine | 50801.77 | 43257.00 | |
| alpha-ketoglutarate | 146.09 | 168.16 | |
| aminomalonate | 233.57 | 157.84 | |
| arachidic acid | 4237.40 | 4122.01 | |
| ascorbic acid | 1692.85 | 1389.38 | |
| asparagine | 1763.11 | 1614.34 | |
| aspartic acid | 573.66 | 510.63 | |
| azelaic acid | 241.88 | 176.38 | |
| behenic acid | 994.61 | 952.61 | |
| benzoic acid | 10860.43 | 10194.90 | |
| beta-alanine | 114.74 | 102.28 | |
| butyrolactam NIST | 2138.04 | 1644.91 | |
| capric acid | 803.08 | 729.18 | |
| caprylic acid | 3960.16 | 3515.70 | |
| cerotinic acid | 185.50 | 174.71 | |
| cholesterol | 354.55 | 337.94 | |
| citramalic acid | 310.04 | 524.74 | |
| citric acid | 181027.83 | 199440.79 | |
| citrulline | 2073.12 | 1733.01 | |
| conduritol-beta-epoxide | 487.93 | 356.51 | |
| creatinine | 18153.89 | 17372.42 | |
| cystine | 216.89 | 200.62 | |
| dehydroabietic acid | 834.86 | 851.63 | |
| deoxypentitol | 2139.28 | 1658.37 | |
| dodecanol | 419.78 | 362.31 | |
| epsilon-caprolactam | 1347.03 | 1079.46 | |
| erythritol | 50310.52 | 40579.63 | |
| erythronic acid | 376.46 | 619.93 | |
| erythronic acid lactone | 271.59 | 191.39 | |
| ethanolamine | 50261.05 | 27463.90 | |
| fructose | 524251.39 | 410883.82 | |
| fucose 1 | 3676.00 | 3214.12 | |
| fumaric acid | 250.47 | 237.90 | |
| galactonic acid | 1010.31 | 726.00 | |
| galactose | 1009547.51 | 1013632.95 | |
| glucoheptulose | 261.11 | 179.99 | |
| gluconic acid | 1073.26 | 731.97 | |
| glucose | 761369.54 | 740043.36 | |
| glucose-1-phosphate | 4013.97 | 2944.07 | |
| glutamic acid | 638.79 | 520.13 | |
| glutamine | 319837.39 | 319723.72 | |
| glutaric acid | 135.72 | 105.49 | |
| glyceric acid | 36807.89 | 28463.43 | |
| glycerol | 70559.63 | 57594.85 | |
| glycerol-3-galactoside | 1297.08 | 1011.98 | |
| glycerol-alpha-phosphate | 435.53 | 589.47 | |
| glycine | 4611.80 | 3606.32 | |
| glycolic acid | 3559.12 | 2488.99 | |
| heptadecanoic acid | 4425.73 | 3913.44 | |
| hexitol | 12691.92 | 11863.58 | |
| hexuronic acid | 2202.39 | 1706.08 | |
| hydroxylamine | 10560.23 | 12139.60 | |
| hypoxanthine | 1525.60 | 1395.06 | |
| inosine | 181.24 | 183.15 | |
| inositol-4-monophosphate | 117.72 | 124.50 | |
| isocitric acid | 2958.73 | 3187.37 | |
| isoleucine | 17401.75 | 14211.53 | |
| isothreonic acid 1 | 32815.99 | 25633.97 | |
| itaconic acid | 3282.30 | 3490.62 | |
| lactamide | 474.36 | 465.61 | |
| lactic acid | 366897.37 | 329515.88 | |
| lactulose | 307.82 | 261.09 | |
| lauric acid | 4398.71 | 3971.36 | |
| leucine | 47980.14 | 35217.87 | |
| linoleic acid | 168.60 | 152.50 | |
| lysine | 43419.78 | 40095.06 | |
| lyxitol | 91686.93 | 72681.39 | |
| lyxose | 2145.54 | 1983.34 | |
| malic acid | 162.71 | 157.69 | |
| malonic acid | 102.59 | 95.58 | |
| maltose 1 | 412.32 | 269.61 | |
| mannitol | 15685.30 | 11496.21 | |
| mannose | 120808.32 | 82671.78 | |
| methionine | 1345.57 | 986.86 | |
| methionine sulfoxide | 846.35 | 742.15 | |
| myo-inositol | 366579.47 | 306227.01 | |
| N-acetyl-D-galactosamine | 409.16 | 313.27 | |
| n-acetyl-d-hexosamine | 309.89 | 267.91 | |
| n-acetylglutamate | 420.98 | 376.89 | |
| N-acetylmannosamine | 1859.75 | 1431.94 | |
| N-acetylornithine | 471.19 | 346.74 | |
| nicotinamide | 332.55 | 233.25 | |
| N-methylalanine | 6422.70 | 6018.84 | |
| nonadecanoic acid | 771.31 | 642.20 | |
| octadecanol | 457.14 | 285.46 | |
| oleic acid | 278.40 | 206.67 | |
| ornithine | 13032.05 | 11188.62 | |
| oxalic acid | 2592.50 | 1825.10 | |
| oxoproline | 473583.28 | 395912.06 | |
| palmitic acid | 55658.45 | 51490.15 | |
| parabanic acid NIST | 419.66 | 350.15 | |
| p-cresol | 41401.27 | 44003.23 | |
| pelargonic acid | 14795.38 | 12909.43 | |
| phenylalanine | 14227.16 | 11959.85 | |
| phosphate | 5428.46 | 3167.22 | |
| phosphoethanolamine | 229.44 | 256.00 | |
| phthalic acid | 2977.34 | 2562.88 | |
| pinitol | 231.72 | 186.08 | |
| piperidone | 458.38 | 270.33 | |
| proline | 2558.53 | 1412.59 | |
| pseudo uridine | 4933.73 | 4355.65 | |
| putrescine | 750.87 | 467.48 | |
| quinic acid | 1203.33 | 947.05 | |
| ribitol | 11855.75 | 7754.88 | |
| ribonic acid | 14276.89 | 11428.35 | |
| ribose | 2304.14 | 1969.12 | |
| saccharic acid | 290.28 | 273.74 | |
| serine | 58727.59 | 49349.57 | |
| shikimic acid | 5847.07 | 1650.85 | |
| sorbitol | 73928.70 | 56221.91 | |
| squalene | 944.97 | 283.85 | |
| stearic acid | 387777.45 | 370743.25 | |
| succinic acid | 497.19 | 414.40 | |
| sucrose | 828.12 | 735.65 | |
| s(-)-willardiine | 794.35 | 544.98 | |
| threitol | 4465.51 | 3567.97 | |
| threonic acid | 134344.48 | 115236.73 | |
| threonine | 30497.96 | 25621.42 | |
| threose | 576.73 | 435.79 | |
| thymine | 189.82 | 211.98 | |
| tocopherol alpha- | 113.07 | 117.83 | |
| tocopherol gamma- | 160.55 | 120.44 | |
| trans-4-hydroxyproline | 373.86 | 317.41 | |
| tryptophan | 4848.32 | 4159.04 | |
| tyrosine | 39155.36 | 32418.05 | |
| uracil | 244.47 | 283.44 | |
| urea | 595688.02 | 506350.98 | |
| uric acid | 4923.56 | 4816.31 | |
| uridine | 102.64 | 109.49 | |
| valine | 43948.16 | 36444.67 | |
| xanthine | 443.88 | 391.79 | |
| xylitol | 1156.16 | 1079.92 | |
| xylose | 11907.54 | 10954.72 | |
| xylulose NIST | 1356.83 | 725.07 |
Factors:
| F1 | Source:Group 1 - Score 0 |
| F2 | Source:Group 2 - Score 50 |
