metabolite_name sample1 sample2 sample3 sample4 sample5 sample6 sample7 sample8 sample9 sample10 sample11 sample12 sample13 sample14 sample15 sample16 sample17 sample18 sample19 sample20 sample21 sample22 sample23 sample24 sample25 sample26 sample27 sample28 sample29 sample30 sample31 sample32 sample33 sample34 sample35 sample36 sample37 sample38 sample39 sample40 sample41 sample42 sample43 sample44 sample45 sample46 sample47 sample48 sample49 Ammonia 85.55 52.22 68.3 173.92 65.42 173.7 86.37 70.64 59.14 150.31 128.85 107.38 48.19 170.48 48.35 9.17 26.65 106.95 32.38 86.17 41.22 1.24 13.34 19.34 17.1 26.51 12.99 19.23 46.97 30.93 49.35 24.66 36.88 38.58 40.95 45.07 54.34 31.53 27.85 41.56 27.19 34 41.91 38.91 26.46 44.3 42.07 43.45 43.81 Histidine 84.32 83.88 169.53 115.1 134.11 148.82 127.13 115.88 141 122.35 141.66 101.74 132.02 144.3 88.5 112.6 115.91 113.62 35.91 125.49 76.12 85.09 84.59 89.61 90.35 97.61 87.57 96.46 100.76 95.15 93.18 84.55 88.58 86.71 81.57 105.28 93.54 110.64 73.11 97.6 101.6 81.48 87.12 85.77 70.23 64.95 125.43 95.08 65.71 Hydroxyproline 11.26 15.75 11.25 20.62 15.2 27.71 11.61 32.33 13.67 23.63 20.05 39.42 9.51 20.27 14.52 15.31 17.72 32.44 762.63 35.94 12.26 8.99 13.09 13.89 8.16 28.66 11.43 16.64 19.52 14.61 7.65 25.37 15.2 36.91 13.38 15.66 13.6 18.51 9.3 11.35 15.08 13.71 10.37 12.34 16.5 32.33 17.59 18.46 13.4 X1.Methylhistidine. 2.49 11.66 31.93 12.15 14.04 0 22.6 0 43.67 0 28.39 0 7.66 22.3 20.61 53.25 3.86 0.96 0 25.77 2.67 24.53 2.51 14.63 4.5 20.45 10.26 7.63 33.79 29.11 11.72 23.04 3.5 5.57 6.67 8.95 7.8 48.79 25.6 33.64 43.83 3.9 5.85 22.93 4.18 1.76 21.7 16.73 11.79 X3.Methylhistidine. 0 0.35 0 3.23 0.75 7.14 7.94 0.86 4.46 0 0.66 0 0 4.33 0.77 0 0 4.26 0 1.23 0 9.12 3.17 4.47 1.42 5.19 4.28 2.81 4.21 4.22 2.77 7.28 6.13 6.44 3.47 12.1 6.39 12.24 6.51 6.25 9.83 2.49 3.83 4.73 3.54 4.2 8.11 3.15 6.21 Asparagine 45.28 58.44 75.21 84.4 99.41 135.14 111.28 75.48 100.61 73.05 91.28 70.78 109.87 181.05 73.36 65.95 91.82 78.77 48.43 117.4 73.7 83.16 91.14 92.38 67.49 78.4 85.04 63.66 73.7 85.93 55.17 89.15 74.31 73.66 76.34 92.23 70.96 84.21 82.43 66.68 74.58 68.03 80.83 75.75 63.76 56.23 102.77 91.08 79.59 Phosphoethanolamine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0.54 0.16 0.7 0.35 0.87 1.35 0.95 0 1.03 0.97 0.23 0.98 0.79 0 4.07 0.99 0.58 1.54 0.12 1.01 0 1.02 0.65 0.55 0.45 0.99 1.59 0.56 Carnosine 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.13 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Arginine 92.13 55.2 64.94 96.95 51.94 92.28 82.63 67.49 88.44 100.55 67.99 80.44 60.72 98.13 61.72 48.17 74.35 70.85 48.85 92.83 70.31 69.6 50.69 67.15 62.02 64.44 72.53 43.75 71.31 87.96 48.2 86.53 76.26 80.13 86.84 145.26 70.46 74.46 93.84 90.72 63.94 71.14 63.65 52.81 89.37 58.31 138.15 104.9 95.43 Taurine 88.82 42.57 65.89 39.82 47.61 59.13 43.98 75.31 71.84 62.34 58.78 46.74 44.19 81.8 57.81 62.5 39.78 63.11 42.01 51.56 32.15 45.52 27.25 34.57 31.51 54.16 47.04 39.03 43.36 43.85 23.88 48.94 46.14 56.26 37.87 42.61 56.86 56.14 56.37 55.36 63.77 27.74 45.72 37.38 35.08 34.2 68.86 57.61 52.9 Anserine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3.29 0 0 0 0 0 0 0 0 0 0 0 0 0 Serine 96.77 138.71 99.97 160.38 88.15 185.11 180.04 170.74 221.04 164.94 169.15 147.61 143.92 330.35 123.38 107.1 138.13 123.39 98.93 243.17 151.91 102.2 86.96 224.12 73.8 174.56 113.21 102.24 139.58 135.87 109.78 146.96 94.08 120.28 124.21 147.78 88.09 148.49 106.72 114.96 135.44 178.63 116.05 139.92 128.81 95.64 172.36 171.3 119.76 Glutamine 1527.06 1528.02 1870.34 2513.4 1879.21 2437.1 2502.77 2150.84 2541.33 1875.5 2583.27 2460.26 2005.55 3476.36 2061.58 1785.91 2543.56 2538.66 1099.56 2855.02 1337.04 1644.36 1657.66 1919.2 1602.03 1898.52 1866.87 1733.77 1852.1 2056.17 1713.53 2023.33 1973.79 2010.68 1980.36 2018.5 1909.44 2080.08 1926.95 2035.02 2021.97 1758.37 1595.77 2025.18 1760.09 1773.74 2328.44 2084.15 1954.31 Ethanolamine 14.86 8.65 16.27 13.09 11.63 24.15 16.57 14.05 18.48 19.89 17 16.6 10.46 28.67 12.07 8.24 11.28 17.39 11.39 17.22 8.22 11.61 8.32 7.68 8.83 11.92 14.36 9.41 10.67 13.15 8.67 11.9 15.79 14.22 13.44 14.54 13.51 13.5 15.04 13.09 12.94 9.12 10.91 10.58 12.85 11.84 17.62 17.2 12.27 Glycine 243.81 333.51 267.42 993.14 206.07 580.94 341.2 404.21 497.1 434.9 381.31 527.54 365.57 907.43 460.06 194.67 362.09 437.97 217.89 638.02 319.89 757.95 165.62 NA 132.81 539.8 410.23 174.64 384.96 420.72 199.77 444.72 333.13 457.47 483.53 401.74 264.52 312.85 266.57 NA 448.84 391.07 292.39 636.32 284.61 262.84 547.05 501.2 342.28 Aspartic.Acid 7.76 6.93 6.91 6.72 6.14 7.11 8.49 7.12 5.87 7.46 5.92 7.92 6.45 8.02 5.94 6.74 6.32 5.94 7.87 6.52 6.36 1.15 0.36 1.68 0.28 0.76 0 0.52 1.72 0 0.6 2.32 0.05 2.15 0.67 2.78 1.79 1.01 0.56 1.18 0.97 2.07 0.37 0.37 3.51 0.85 1.71 0 0.69 Sarcosine 1.01 2.19 1.17 2.16 1.01 1.89 1.22 1.53 1.86 2.05 1.83 1.14 1.5 3.07 1.56 1.62 1.53 2.32 4.22 3.86 2.85 2.94 0.77 1.51 0.59 2.01 1.06 0.77 1.37 1.39 0.86 1.35 1.33 1.72 1.46 2.41 2.07 1.56 1.81 1.2 2.06 1.33 0.97 1.72 1.37 1.79 1.61 1.18 1.3 Citrulline 45.71 39.76 27.9 61.25 22.89 52.56 41.02 32.67 38.88 30.73 32.71 81.77 35.84 35.26 30.95 57.06 54.61 22.48 127.79 70.63 73.74 66.74 22.72 26.03 24.8 30.69 32.44 21.91 34.22 35.79 20.54 47.37 33.33 41.57 30.12 36.72 30.44 58.05 37.85 39.33 37.56 26.73 28.29 17.01 36.19 29.01 52.14 30.16 36.3 Glutamic.Acid 25.5 26.97 15.94 24.57 18.44 32.92 37.03 20.92 23.65 27.95 34.54 22.27 24.97 22.91 10.8 15.14 33.34 29.17 4.69 8.45 9.12 18.11 12.94 19.96 17.2 18.54 7.44 10.62 33.34 9.45 20.08 24.18 22.87 26.46 23.85 41.33 34.15 37.09 32.26 34.95 31.19 25.84 22.09 17.41 25.92 23.92 38.66 11.74 40.31 beta.Alanine. 5.39 6.25 8.27 11.64 3.45 6.65 7.16 5.13 7.58 6.66 7.67 7.34 2.91 7.22 5.82 6.19 3.65 9.61 3.04 1.2 0 2.66 2.88 3.23 2.94 6.32 5.29 2.77 10.99 5.96 7.79 5.38 5.9 6.98 5.77 7.78 7.58 7.37 6.85 5.32 7.17 5.58 4.19 7.71 5.53 11.44 8.61 5.55 6.1 Threonine 93.99 139.96 160.76 161.54 141.07 122.61 183.95 155.68 171.55 109.88 158.17 98.38 261.62 255.59 95.99 155.62 167.17 146.25 124.11 195.99 171.99 116.66 220.93 203.3 191.4 156.34 154.28 164.51 184.8 152.17 98.26 174.12 115.1 166.19 104.57 173.85 129.56 150.11 123.56 103.46 144.21 144.32 161.56 175.1 163.29 148.36 285.2 144.87 165.71 Alanine 221.5 169.11 493.09 471.74 288.69 231.98 275.89 351.63 244.79 355.39 173.43 404.22 350.36 689.65 237.64 165.8 247.84 699.46 483.32 216.31 260.71 334.61 224.17 342.65 320.7 320.86 374.07 235.19 376.13 272.44 163.77 383.03 369.27 614.55 288.46 366.21 529.36 225.99 341.06 438.92 390.76 233.9 269.35 549.95 258.36 266.81 425.75 247.18 463.7 beta.Aminoisobutyric.acid 0 0 0 0 0 0 0 0 0 0.01 0 0 0 0.23 0 0 0 0 0.25 0 0 0.9 0.35 0.31 0.26 0.37 0.29 0.25 0.52 0.26 0.31 0.31 0.35 0.35 0.27 1.87 0.72 0.5 0.46 0.45 0.34 0.28 0.33 0.32 0.23 0.32 0.34 0.23 0.22 alpha.Aminoadipic.acid 0.38 1.45 1.36 1.37 0.7 1.72 1.43 0.77 0.96 0.94 0.77 0.3 0.81 1.73 1.17 1.15 0.9 1.04 0.44 0.8 1 1.43 0.77 1.15 0.6 1.37 0.47 0.65 1.45 0.65 0.65 1.16 0.83 1.07 0.59 3.3 1.74 1.27 1.41 1.02 1.33 0.66 1.03 0.75 0.97 1.37 1.26 0.66 0.99 Proline 63.65 61.5 53.03 87.35 66.7 87.36 72.64 115.68 105.54 120.76 99.56 97.07 82.32 194.11 79.19 73.87 87.51 160.99 193.53 102.33 118.02 255.92 128.88 295.09 149.76 180.97 174.41 128.41 202.52 155.79 70.09 263.14 304.21 262.08 193.09 221.29 352.04 183.99 158 189.93 204.85 406.23 123.3 202.44 169.74 249.54 245.95 256.17 177.44 gamma.Amino.N.butyric.acid 0.01 0.44 0 0.25 0.62 0.49 0.19 0.52 0.34 0.43 0.92 0 0.01 0.36 0.05 0.83 0.95 0.74 0.07 0.26 0 1.5 1.8 1.71 0.57 2.86 1.25 1.47 1.06 1.45 1.14 1.87 1.08 0.76 1.39 2.67 2.01 2.78 2.66 1.44 1.25 2.39 1.6 1.13 2.34 2.12 1.45 1.41 1.27 Hydroxylysine.1 1.03 1.02 1.02 0 0 0 0 1.03 1.01 1.04 0 1.38 0.98 1.92 1.52 1.1 1.11 1.05 1 0.99 0 0.97 0 0 0 0 0 0 0 0 0 0 0 0 0 6.5 0 0 0 0 0 0 0 0 0 0 0 0 0 Hydroxylysine.2 0.16 0.18 0.11 0.23 0.18 0.23 0.14 0.26 0.15 0.13 0.22 0.41 0.14 1.27 0.82 0.3 0.27 0.17 0.78 0.93 0.31 6.09 0.71 0.58 0.39 1.02 0.23 0.35 0.58 0.37 0.27 0.44 0.25 0.55 0.28 12.32 1.52 0.9 0.71 0.59 0.45 0.48 0.28 0.35 0.21 1.06 0.44 0.39 0.26 alpha.Amino.N.butyric.acid 17.14 27.59 24.77 28.03 14.07 50.78 26.59 22.06 27.16 21.86 21.89 13.18 16.22 32.61 13.36 37.14 22.62 22.31 38.79 25.07 14.78 16.67 18.78 22.25 15.34 21.35 21.54 21.2 18.51 28.4 17.81 31.48 24.76 23.61 18.99 35.47 21.98 54.57 19.04 31.29 37.26 29.4 14.69 23.05 23.35 27.98 42.41 18.63 19.59 Ornithine 43.57 40.08 33.31 46.44 37.87 60.21 56.49 65.68 59.67 45.31 45.14 43.69 48.44 73.78 37.58 14.32 68.74 64.46 64.39 61.79 37.24 55.77 32.15 66.18 36.49 64.43 66.74 30.37 70.8 62.2 34.43 60.61 59.39 71.37 54.93 78.91 72.79 60.96 61.43 61.75 87.21 85.7 46.03 57.71 57.63 63.63 93.69 68.93 44.55 Cystathionine.1 0.71 0.66 0.92 0 0.88 0 1.71 0.65 1.13 0.67 1.07 0 0.99 2.49 1.29 0.68 1.15 1.16 0.46 0.58 0.92 4.17 0.51 0.61 0.18 0.28 0.05 0 0.38 0 0.06 0.2 0.13 0.17 0.08 10.7 1.45 1.04 0.48 0.1 0.78 0.14 0.13 0.2 0.07 0.26 0.06 0 0.06 Cystathionine.2 0.28 0 0 0 0.21 0 0 0 0 0 0 0 0 1.77 0.9 0.34 0.28 0.42 0.14 0 0 4.49 0.36 0 0 0 0 0 0 0 0 0 0 0 0 12.91 1.08 0.2 0.03 0.01 0 0 0 0 0 0 0 0 0 Lysine 114.5 150.43 191.1 203.62 159.34 262.14 189.82 172.47 196.57 170.71 137.55 143.75 141.26 214.5 135.74 71.49 149.59 143.22 204.04 168.98 95.6 121.71 163.3 225.75 173.46 197.55 173.58 153.06 205.53 164.34 115.36 175.55 189.06 229.19 194.25 303.47 226 169.57 203.22 259.43 238.9 249.92 166.46 218.94 223.76 191.55 326.72 198.3 198.3 Cystine 33.62 53.24 43.28 50.86 54.6 51.86 43.12 56.93 51.02 38.27 35.33 31.45 42.6 42.91 47.28 56.71 49.53 54.35 42.83 32.47 73.17 65.85 83.96 85.54 67.8 98 78.94 97.98 72.09 69.64 64.68 83.27 86.3 80.76 71.99 113.8 92.2 139.59 113.8 96.43 138.9 95.23 95.41 85.77 88.12 70.52 108.79 71.08 103.43 Tyrosine 58.83 52.42 66.53 56.19 44.37 68.82 72.53 55.1 74.07 73.11 51.83 56.9 59.84 92.73 55.39 33.71 63.11 72.13 79.57 67.83 57.33 77.94 40.05 93.97 52.8 75.34 52.25 45.94 47.64 61.19 27.54 65.49 66.46 62.43 53.41 66.79 74.59 68.38 71.97 58.99 70.25 92.25 50.52 55.37 63.94 61.37 98.62 56.9 66.28 Methionine 24.96 28.08 35.77 28.4 21.74 23.13 32.52 23.4 28.15 28.25 27.94 23.28 24.25 43.09 23.52 28.86 26.89 25.65 31.23 29.09 30.89 26.67 16.09 33.01 18.36 25.67 20.11 14.09 16.49 27.16 9.19 30.69 23.43 27.97 19.29 27.47 22.41 22.31 20.56 16.48 19.03 26.15 20.19 18.69 19.53 19.24 35.83 23.08 22.59 Valine 168.54 355.14 352.59 233.06 192.65 324.81 271.77 181.2 302.17 267.36 278.41 188.85 172.8 302.15 202.42 477.33 224.67 258.97 280.48 209.25 288.13 239.29 169.56 315.19 223.67 372.72 181.93 205.13 238.32 248.68 153.84 345.68 259.9 295.16 237.75 282.83 346.52 287.18 286.22 306.27 306.33 285.87 208.52 289.06 253.61 246.93 304.55 246.61 281.03 Isoleucine 33.31 89.21 99.77 82.62 53.77 105.1 114.76 67.43 112.58 90.03 63.79 71.27 45.4 108.73 59.71 196.09 69.27 93.58 116.51 74.5 75.29 80.72 63.62 110.71 66.28 117.37 64.64 56.46 76.36 113.13 50.63 131.98 80.56 114.77 88.91 101.46 107.13 76.15 84.81 92.19 85.4 124.14 68.91 107.64 88.8 88.19 109.9 103.59 102.87 allo.Isoleucine 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Leucine 67.95 173.46 196.08 129.74 108.26 229.45 185.53 122.19 188.27 186.92 137.77 112.55 92.43 195.17 104.75 305.31 137.73 160.69 180.56 141.98 142.83 130.95 94.21 159 101.27 167.68 89.69 87.6 109.86 139.68 77.94 189.69 138.68 185.46 132.38 157.67 180.86 136.5 154.31 145.64 128.61 179.21 101.49 144.18 150.07 126.99 176.16 143.08 147.51 Homocystine 2.61 4.16 4.54 4.04 4.4 3.76 3.5 4.22 4.07 4.55 4.22 4.15 3.67 3.3 1.96 3.63 4.52 4.56 4.05 3.86 3.43 7.81 0.46 0.12 0 0.06 0 0 0 0 0 0 0 0 0 19.93 1.76 0.6 0.21 0.08 0 0.04 0 0.02 0 0.02 0 0 0 Phenylalanine 46.57 46.83 63.31 63.01 55.51 67.41 70.72 44.52 60.48 62.95 59.81 57.72 58.22 67.26 56.4 57.96 56.99 62.02 72.67 57.37 50.56 69.09 48.23 70.44 50.71 66.24 55.36 43.38 51.13 55.66 44.43 65.74 58.75 80.4 55.11 63.17 65.29 66.91 70.58 61.02 60.02 64.93 48.09 46.83 54.39 49.31 80.03 47.5 74.1 Tryptophan 41.07 45.88 70.9 61.13 54.31 78.16 86.71 67.29 66.82 90.74 72.54 57.38 54.28 73.42 53.65 61.95 60.6 84.57 64.74 66.52 56.75 54.26 52.53 80.01 70.71 89.74 50.09 65.09 68.53 66.73 50.86 85.49 79.28 115.86 73.95 68.95 100.02 83.13 75.53 89.33 63.63 72.7 52.75 52.71 63.75 86.86 94.5 69.63 79.99 GLN 1527.06 1528.02 1870.34 2513.4 1879.21 2437.1 2502.77 2150.84 2541.33 1875.5 2583.27 2460.26 2005.55 3476.36 2061.58 1785.91 2543.56 2538.66 1099.56 2855.02 1337.04 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA metabolite_name Ammonia Histidine Hydroxyproline X1.Methylhistidine. X3.Methylhistidine. Asparagine Phosphoethanolamine Carnosine Arginine Taurine Anserine Serine Glutamine Ethanolamine Glycine Aspartic.Acid Sarcosine Citrulline Glutamic.Acid beta.Alanine. Threonine Alanine beta.Aminoisobutyric.acid alpha.Aminoadipic.acid Proline gamma.Amino.N.butyric.acid Hydroxylysine.1 Hydroxylysine.2 alpha.Amino.N.butyric.acid Ornithine Cystathionine.1 Cystathionine.2 Lysine Cystine Tyrosine Methionine Valine Isoleucine allo.Isoleucine Leucine Homocystine Phenylalanine Tryptophan GLN