A01-1 A01-2 A01-3 A01-4 A01-5 A01-6 CK1 CK2 CK3 CK4 CK5 CK6 QC1 QC2 QC3 Lactic acid 46581.42375 42348.888 29207.469 35741.30363 25229.63886 23530.72638 28178.985 33199.40943 44958.297 38214.28725 45744.92371 34517.16971 24917.869 25430.904 26186.75571 Glycolic acid 584.3127903 980.6123876 631.9412557 1077.359275 742.4652076 723.5452653 610.0430271 798.836941 801.5353307 604.8036806 643.7826444 663.9811579 1096.823969 771.6420395 722.6621577 Alanine 17507.89086 47245.101 27053.559 55057.278 31680.95138 50910.0275 12130.269 30178.29375 34524.192 51165.80514 15692.071 9391.489828 31888.708 32140.125 32371.1535 Hydroxylamine 1113.509692 1663.041674 899.7137229 1260.494045 989.8804427 1104.730859 820.650275 807.6692219 444.0736832 968.5834876 1161.607715 490.9907325 1250.90625 1114.590896 917.9956121 Oxalic acid 32744.889 62320.866 28982.769 28355.75 47284.39629 127035.108 46193.184 155546.649 42168.42987 63608.00343 210053.6206 174526.8004 73200.84 75176.916 0 Heptanoic acid 19327.58475 18405.177 12232.39675 15782.607 17025.64257 16187.82288 10001.076 13974.63842 10307.62806 20160.405 12901.632 8915.351191 15084.01288 16073.112 16826.499 Monomethyl phosphate 6349.471912 4655.142 3842.245271 4745.773196 6130.957484 4908.635997 2278.412641 2678.556773 3263.311746 4097.80993 2595.585641 3393.470933 6305.568261 5904.386455 5388.272711 Valine 12243.261 30165.06343 16099.90313 20937.85371 17614.875 26470.944 14517.18143 34038.77171 21340.85029 51224.538 16993.236 12789.282 22477.062 23507.62338 23686.35075 Urea 7645.899 4910.243782 4798.685625 6292.037875 2954.805 4198.038 5378.827625 4774.62 18932.9085 6260.27125 8359.756375 4622.4 7823.406019 8026.688125 7537.032875 Benzoic acid 1646.4625 1718.816679 1502.766211 1444.761926 1451.86087 1309.093753 1788.516308 1399.947181 1582.195945 1439.867563 1627.546629 1276.707454 2799.767262 2175.25626 2075.787244 Ethanolamine 57586.758 60118.81913 39388.947 34375.35086 53670.836 52236.52475 23799.29875 17398.48425 23205.411 25198.31375 30132.40863 27366.46613 35720.88 36868.73171 37116.11257 Leucine 10799.32541 23798.298 11944.83761 11437.5145 10746.50148 16931.63143 16927.935 43066.23813 23537.967 72545.47914 21029.93971 17079.13821 23440.88138 23177.443 23121.61075 Glycerol 39625.4955 33902.736 30693.699 28766.76463 38542.64343 28398.10314 27149.538 24481.4 30075.453 34171.60657 29704.63343 29320.88829 31914.783 32099.0515 32330.72325 Phosphoric acid 501361.104 533065.44 305520.096 428041.3966 539383.9589 351705.632 179328.576 235807.187 159662.19 269604.309 182670.6079 141441.0583 553044.748 491470.119 448809.146 Isoleucine 13481.037 41096.06563 18349.17829 24411.45314 16960.96882 29091.15457 25747.65175 48475.418 33531.66 66304.96825 25659.26657 16269.70314 28847.307 29957.148 30923.3655 Proline 8692.661714 9245.84325 5587.790056 5774.567769 5439.919575 14446.284 5018.72358 8208.612 6243.462886 11902.038 5815.025128 4657.389 7767.309714 7736.421 7688.592 Maleic acid 1914.503283 2804.563465 1423.714025 2465.795738 2576.761361 1998.437086 1626.413281 2060.043016 1634.704124 2963.793 1730.872024 1872.772946 548.6625608 887.1773984 1457.265176 Glycine 7905.810947 38778.47343 18102.11829 46101.07514 25011.678 34002.888 5311.148286 12683.162 24526.32 22147.11337 7221.216 2564.953792 20262.6145 19731.88725 20944.93009 Succinic acid 4949.248167 9074.369607 6384.782298 8501.223242 7220.964779 8175.124839 3224.45469 6008.423103 6786.231583 9234.741961 3977.803626 2550.172571 7613.590482 7848.638538 7561.189294 Glyceric acid 7115.007143 5684.589 3173.406 3976.591593 5962.529818 8348.367499 1821.814607 1572.763693 2694.68265 3031.907554 1748.45993 3444.205993 4009.796519 3849.9135 4265.387702 Itaconic acid 2695.018411 2831.705399 2868.484294 3567.170733 3881.115985 2228.946058 3803.616486 3301.243863 2857.08238 2637.712553 2288.603093 2399.168552 6624.49301 4965.413136 2668.151919 Fumaric acid 27303.618 21107.72089 13761.912 18189.44112 17971.567 19404.27388 10167.63515 12379.67837 12627.41879 20167.6355 11295.13225 11683.18619 13987.58365 15260.28657 16757.406 Nonanoic acid 1729.759482 1322.873228 1558.115552 1762.784001 2106.915614 1847.1542 1734.297463 1845.134732 1839.794857 1708.145017 1555.441742 1848.114232 2230.635489 1974.15 1932.5056 Serine 20023.24175 49184.04088 26071.24714 50466.015 24602.36314 53976.95075 19891.728 37593.594 33169.24886 58579.29 24803.67 16401.89629 33023.57971 34042.05 34398.681 Threonine 19487.41067 32219.34067 15970.5204 27448.85442 16436.21221 31307.56664 11540.89913 14254.23012 19384.1949 24799.76026 8959.587135 6540.774477 18860.2266 19190.0486 19079.30654 Glutaric acid 814.0331468 929.1955535 351.3385714 663.2117143 629.5831451 639.9700496 166.7413904 237.0137861 231.9957285 331.463875 460.7336081 128.9913502 972.0090305 873.4064169 676.8401093 beta-Alanine 22322.68328 22507.557 22314.931 22684.749 20467.59528 21910.30763 21763.8 21687.723 22046.35862 22429.48338 22678.971 21984.42975 21433.25714 22175.964 22059.762 Putrescine 28766.12287 28958.96875 27912.91625 28793.39725 24932.712 27437.796 26129.493 26010.76925 27421.33575 27154.674 28339.164 26383.311 26322.018 26972.11075 28099.02375 Malic acid 805558.488 504194.738 285680.1465 406298.0216 416873.712 442869.576 326882.7426 211505.0771 569717.413 365578.3424 247727.6933 546336.864 405906.105 419433.6815 420122.6423 Adipic acid 2239.883908 2732.312476 1589.420861 2348.995143 2710.845 1857.898391 1452.238033 1515.038048 1349.971164 1778.982 1082.823457 1054.866187 2858.936552 2604.557857 2561.940279 Salicylic acid 1031.233769 1113.781575 634.0845051 371.1608961 1357.509 940.7219756 464.9822076 2358.066 1487.131532 2689.98 4285.029 1915.728 1380.024739 1386.61462 1591.159219 Methionine 1514.414442 1401.165 952.74298 1034.76841 873.5446707 1560.077649 1410.80602 1065.752134 1501.696656 1586.124968 1154.470724 1383.380739 1200.808797 1369.470072 1337.603821 Aspartic acid 193295.286 152766.0205 80606.04613 120813.288 99664.722 134724.663 52099.82029 71953.97263 61794.42837 116566.1166 48683.155 65890.065 96716.979 99208.77425 99806.56438 Pyroglutamate 50353.344 82575.57688 42459.4635 54276.32713 39368.403 54561.012 37443.5455 116726.9449 46634.04725 142779.4279 54265.0965 17561.48875 66995.268 72141.04275 72605.34887 4-amino Butyric acid 74174.42763 81666.252 57730.887 23274.34725 75523.03343 58665.25538 59712.099 67629.94771 46486.257 171947.6071 51493.40029 83915.55088 68074.91475 69842.29425 72508.12375 2,4,6-Tri-tert.-butylbenzenethiol 7249.19904 6767.25375 6721.002469 5827.113 7936.201375 6837.2045 6452.128059 10108.932 8056.101246 8182.29 6612.6 8884.558021 7964.1175 8049.717 8379.705 Threonic acid 1915.261339 4134.772076 2117.086017 1985.039513 2387.236929 2574.05925 4014.493865 4172.193024 7761.534286 6435.087 1836.12 7499.844 3688.252857 4116.916994 3688.611 Glutamate 138211.7723 121332.1286 60791.84029 103233.8303 76536.993 141356.844 38721.68171 55615.818 52875.97371 87612.456 42122.904 43349.445 76134.33212 80268.48562 82313.388 Phenylalanine 19338.324 40545.831 21816.123 25206.21629 18728.43143 34646.47813 26249.82112 24054.33914 34242.996 24002.09175 45752.9245 25821.13213 27452.883 28872.97171 29511.83638 Asparagine 1446.047716 2866.408463 1557.482419 1391.009952 768.3018775 2029.353565 2479.301987 5121.80675 2045.966455 11348.707 2533.949875 1206.966267 4042.496897 4451.572 3750.499143 Arabinose 2649.568149 2139.029549 2106.081 1059.256235 3753.916625 3733.818628 1147.3 4456.95375 3010.0812 10206.07112 3422.86754 1739.742209 3217.319852 3188.678286 3399.216721 IS 141957.7883 161747.085 101068.455 108421.4164 135242.395 162682.3415 104424.51 80187.62512 114503.91 112924.7089 116207.1274 133349.2325 118288.1569 120712.8743 124026.366 Ribonic acid 2458.091939 2339.815455 872.52503 1507.637975 1519.571329 1800.400722 808.1132958 1160.581763 1326.330789 2376.211791 791.6615238 1166.975515 1348.521 1578.457184 1396.067374 Glutamine 31381.281 57502.0835 21698.851 27017.77571 5876.119 39340.23763 26711.23938 101109.9586 42823.968 171294.6265 38120.91262 7037.798363 49674.429 53775.65714 52789.984 Azelaic acid 1749.023563 1824.60894 1313.405545 1616.214678 1581.78819 1303.898184 1824.186971 1490.412196 2001.678113 1416.876867 1605.742787 1425.799261 2160.972857 2296.515323 2245.40472 Shikimic acid 42166.8255 40750.629 20197.962 20058.21713 27686.3785 32676.09143 15907.797 7973.134087 18204.552 12677.77125 18669.791 26033.55138 23575.328 24110.22663 24556.56375 Citric acid 741981.082 994482.5966 438049.5726 755899.356 797677.296 843213.072 411449.232 760392.504 637083.6754 1265762.064 503163.648 415391.976 601345.42 627112.966 652364.448 Dehydroascorbic acid dimer 3301.588549 3862.950242 2250.256868 2430.807146 2749.254856 2618.272984 2451.731046 1741.822463 2321.842489 1000.650468 1340.844007 4217.131854 2239.51451 2399.388099 2253.667207 Quinic acid 87829.83 71304.051 35968.804 42874.365 55121.51188 57519.41075 35669.52 16299.417 70828.98487 27401.76238 37185.924 98716.23113 50907.19429 51838.29 53459.661 Fructose 267993.912 346107.336 91629.771 87631.28337 117120.3376 285199.4758 99442.93343 142063.0294 189954.96 260720.2429 121271.4866 86125.43686 174300.753 178309.5958 182502.7903 Glucose 256688.4485 339291.9415 97126.98657 74823.244 142018.104 358022.856 116692.2904 267377.592 279433.2023 414693.48 159549.84 106238.481 212900.5625 218592.2433 220710.291 Lysine 1042.684853 4620.342857 2035.045833 2812.281 1408.72134 3650.382818 2090.448964 6702.21036 2721.831143 11458.095 3516.132944 1122.370424 3449.522802 3587.55378 3435.476694 Galactose 33941.51575 43809.19257 13324.97613 10008.138 19128.32137 46996.636 15761.70088 34123.905 36361.23412 53380.695 20439.354 14367.318 28367.27525 28884.543 29258.829 Tyrosine 8537.521125 26794.02466 10702.782 11399.673 8691.158421 21203.52343 32689.998 80144.94875 36538.788 109391.43 69399.48675 17355.16286 29625.42612 31822.335 32648.71037 Gluconic acid 1677.056857 2539.380373 1447.595378 1640.65393 1680.143182 2253.11923 1302.038286 874.404 2072.09772 13854.681 1130.740206 2055.684 1774.416061 1835.035417 2001.827714 Hexadecanoic acid 422566.705 370672.233 326576.307 350136.528 339039.092 284107.4491 272933.781 270243.801 309528.86 319926.576 288476.28 238623.696 688163.927 553699.32 477948.456 Glucaric acid 336946.987 366975.753 167484.2359 303434.802 278949 277980.864 66196.358 72966.189 86196.97213 189068.679 66971.835 92732.085 183121.7581 185792.4008 188990.997 myo-inositol 357663.336 274653.598 123495.4821 155007.3324 154166.028 229862.964 284767.578 188794.8281 269808.0646 160608.5264 282110.733 294360.457 222581.4 225377.7577 228206.4343 Heptadecanoic acid 6305.514625 5387.022 4074.018097 3736.131238 3959.46294 3068.784667 2866.900049 2762.847 2649.534 3344.480125 2740.440857 2252.738 12931.58338 9974.112 7818.761125 Caffeic acid 6883.524 7869.663143 4654.995429 9664.538 6990.738 6880.143409 12974.9015 10908.822 35020.458 21278.50475 20215.60429 14029.9385 3607.719 7932.350875 10097.93625 9-(Z)-Octadecenoic acid 28854.3635 24562.92 17049.69312 16044.543 17555.713 14645.69763 15061.99118 11114.946 16579.29037 12335.97182 13657.266 18145.80213 62809.99775 45702.375 34650.00775 Octadecanoic acid 804589.072 748406.283 541054.291 579364.199 555150.24 431336.688 369273.218 378780 381725.735 413971.872 355013.16 290856.816 1802347.174 1332324.34 1045291.56 Nonadecanoic acid 2301.01942 2246.037 1574.698511 1435.973368 1306.513287 977.1277197 934.23733 928.9979037 1223.769551 883.6792408 1389.019407 591.3150129 6049.119714 4493.679 3448.824 Galactosylglycerol 18386.88 16615.87012 14588.808 3524.491 27475.56363 13425.41 18091.57425 12325.77138 12354.006 21318.935 22453.22813 23698.22313 15592.575 16555.90771 16284.72713 Eicosanoic acid 17824.60625 15653.88688 9846.691125 9777.06125 8708.088 6461.088 5084.906125 5433.376375 4778.540787 4812.111 4100.805571 3495.989114 44606.43813 32151.03325 24429.705 Docosanol 6663.96958 6367.122625 3554.974125 3642.812881 2987.987269 1903.795265 1527.182132 1418.423849 1072.89981 1322.591843 861.881806 578.2074535 17955.48657 13473.012 9865.293 1-Monohexadecanoylglycerol 431774.534 372223.896 442877.28 451636.728 436044.8571 361502.909 430088.64 420099.5406 429528.409 504700.437 521272.989 424409.811 477141.125 490924.56 484264.55 Docosanoic acid 31216.929 28425.03275 16264.83288 16662.397 14583.672 9959.639125 6718.6432 7105.776875 5751.684375 6113.004642 4478.1315 4109.303111 67254.636 53744.63725 41069.07257 Adenosine 5698.419125 7360.53 6237.03 1210.466516 7444.94175 2063.111429 8892.663 1079.586561 6498.003 1703.118627 5898.645125 15516.55238 5431.451125 6049.726917 5969.879375 Sucrose 1843248.768 2248958.968 1050015.948 1077308.292 1480360.663 2857399.576 1297939.375 1811850.208 1345673.088 1941185.936 2011057.109 1042289.278 1585983.96 1624407.868 1629120.88 Maltose 9325.031111 14498.09513 9231.96 8628.9705 11818.65867 14621.944 13450.69956 35232.075 27044.892 16239.1445 13107.4814 16467.05511 14463.939 16927.53067 16321.65452 Tetracosanoic acid 13650.0225 13548.626 8408.2085 9026.841 8515.38075 5990.181 4644.352255 5442.953448 4796.005333 4042.04805 3628.905 2760.244021 20453.21425 19212.492 15974.886 Hexacosanoic acid 3582.89025 2075.441667 1274.019 2572.271679 680.199 1431.0625 1908.779143 1394.10056 1469.859 1132.732579 631.407 1179.328337 2725.479167 2505.084 2272.773868 Galactinol 58161.348 92433.64889 59560.50756 47141.14489 64285.386 79982.83911 67011.86844 55748.76471 60706.66213 82835.22044 86160.592 76025.31644 68955.294 72499.71022 71126.62667 3-trans-Caffeoylquinic acid 1159.154199 2424.344809 850.4222222 4382.221168 1059.858645 1973.637697 16753.288 4315.634667 58698.6 3030.21515 28125.26933 7545.961256 4267.244622 5767.715232 6901.571259 Gulose 5883.263909 31390.911 23183.262 30008.9635 23200.1073 34885.11467 41793.85244 32618.5223 56018.673 25404.77333 19773.5371 46124.5615 31331.0715 31855.60267 31040.86578