Data for (Study ST000381)

(Analysis AN000615)

Values for each metabolite have been scaled by dividing by the mean across all factors

Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

MetaboliteF1F2F3F4F5F6F7F8F9F10F11F12F13F14F15F16F17F18F19F20F21F22F23F24F25F26F27F28F29F30F31F32F33F34F35F36F37F38F39F40F41F42F43F44F45F46F47F48F49F50F51F52F53F54F55F56F57F58F59F60F61F62F63F64F65F66F67F68F69F70F71F72F73F74F75F76F77F78F79F80F81F82F83F84F85F86F87F88F89F90F91F92
1,2-anhydro-myo-inositol NIST 0.9806 0.9378 1.0517 0.9334 1.6503 0.3575 1.1933 1.1826 0.4695 0.5633 0.4469 0.7150 0.4532 0.3418 0.9359 1.0077 0.7370 1.1304 0.6074 1.3091 1.0706 0.4324 1.1512 0.4368 1.5559 0.8931 0.5476 8.3653 0.5293 0.6111 1.0662 1.5565 0.9328 1.4520 1.9996 0.9573 0.8705 0.9573 0.7100 0.4393 1.7170 0.7729 0.8201 1.0844 0.7389 1.1008 1.4023 0.8660 0.5394 0.5897 0.3984 0.7748 0.8805 0.7515 1.4350 0.6923 0.9265 0.9926 0.6451 0.4135 1.4923 0.6395 0.7087 0.5564 0.6690 0.5897 0.5438 0.6785 3.0601 2.2425 1.0712 0.5067 1.1134 0.5765 0.7433 1.3947 0.8214 1.2959 0.6332 0.5935 0.9649 0.8692 0.6105 0.6892 0.9189 1.3129 1.3557 0.5243 0.8295 1.1512 0.7358 1.0265
1,2-cyclohexanedione 0.9772 0.8874 1.3125 1.5908 0.4541 0.1558 1.4401 1.3786 0.8495 1.2925 1.0751 1.4357 0.1922 0.6856 1.7725 0.9163 1.1997 1.0566 0.8132 1.5819 0.7998 0.8718 0.6945 0.1684 0.3049 0.1937 1.1040 0.7909 1.1248 1.1500 0.2397 0.3383 1.3600 0.3695 0.5936 1.2836 1.1834 2.9782 0.1209 1.0810 0.9289 0.8303 0.2167 1.1085 1.2821 1.5232 1.6486 1.2220 1.7599 1.3533 0.7598 1.5166 0.2701 1.2561 0.7791 1.0380 1.3385 1.3986 0.2152 0.5468 0.3509 1.0046 1.4795 1.6954 0.9067 1.1434 0.8295 1.2131 0.3806 0.2397 1.9358 1.0959 0.6195 1.3133 0.8369 1.4424 1.0224 0.4251 1.0098 0.9156 1.1790 0.3903 2.0812 1.2250 1.5863 0.2463 1.9996 0.8696 1.3904 0.2055 1.1033 1.0528
1,2-dihydroxycylohexane NIST 0.5968 0.5745 0.6135 0.8856 0.6107 0.5182 0.5578 0.5273 0.8130 0.6579 0.8453 1.5998 0.6228 0.5676 1.1619 0.5989 0.8745 1.0695 1.0507 0.5919 0.4664 0.5161 1.1511 0.5168 0.4960 0.8105 0.7567 0.6267 0.9426 0.8272 1.5592 1.8623 0.7125 1.0180 1.9898 2.7638 0.5401 2.1056 1.1511 0.7528 1.6638 1.2617 1.1105 1.1112 0.8686 1.4653 0.9249 2.7364 1.4028 0.2381 1.3621 1.0955 1.2624 0.8029 1.6641 0.4650 0.8116 1.4726 0.9489 0.9489 0.5220 2.5550 2.8744 0.6062 1.6742 0.4584 0.6423 0.3507 1.2624 1.1713 1.5964 0.7306 0.5957 1.1449 0.7636 0.4605 1.1915 1.0159 0.9631 0.9082 0.7351 0.5711 0.7184 0.7268 0.4067 1.4500 0.7615 1.2613 0.9836 1.1219 0.5175 0.7382
1,5-anhydroglucitol 0.8720 1.3066 2.9500 1.3591 1.5573 1.8265 0.4781 1.5820 0.3488 1.2772 1.3730 0.2854 0.8634 0.6421 1.0442 1.5238 1.2965 1.1278 2.2687 0.9834 1.2936 8.8769 0.0491 0.0829 1.9767 2.9271 0.2064 0.6428 0.5302 0.2426 0.8413 1.2237 0.2115 0.3388 1.5773 0.5147 2.4502 0.3657 1.8423 0.3612 0.1133 0.6368 0.3513 0.3973 1.4820 0.2561 0.3316 0.0290 1.3192 0.9703 0.7773 0.4208 1.0240 0.3791 0.1179 0.4143 1.9081 1.9611 1.8616 0.4343 0.1822 0.0593 0.1390 0.8889 0.3139 0.8643 0.2159 0.0893 0.6876 2.2056 0.1797 0.6574 1.4126 1.1395 0.2952 0.3302 0.1445 0.2570 6.6377 0.2661 0.2429 0.7210 1.1971 0.2026 1.1419 0.3817 0.9474 0.7443 0.3610 0.3549 0.2753 1.7581
1-kestose 0.2915 0.7872 1.2245 0.2624 1.2488 2.2011 0.1944 0.4956 0.7094 0.2478 2.1671 0.1749 0.2089 0.3207 0.5393 0.3644 1.9873 0.6657 1.3411 0.3936 0.9572 0.3158 0.0680 0.2429 1.0204 0.3450 0.5393 0.3693 1.3265 0.5977 0.6074 1.5986 1.0495 3.1875 0.7386 0.5636 0.9086 0.3547 0.2770 0.2041 0.1361 0.6025 0.3984 0.4470 0.4227 0.3936 2.5218 0.3887 0.3401 0.4810 0.3353 0.7386 0.4470 0.6462 21.0102 0.7240 0.4373 0.7872 0.5491 1.0107 5.0193 0.4519 0.8698 0.1409 0.3547 1.0884 1.5646 0.8746 0.2867 1.4188 1.2147 0.8698 1.6909 0.4130 0.5248 0.4567 0.5296 0.2575 3.3624 0.7774 0.6948 0.3984 0.2478 0.2332 0.5005 0.2041 0.5248 0.0729 0.2818 1.6763 0.9669 0.1166
1-methyladenosine 0.4593 0.8094 0.9989 0.9128 1.3175 0.5568 0.8152 1.2515 0.5368 0.4478 0.3674 0.7405 0.3760 0.3272 0.4392 1.8370 0.7405 0.8496 0.7377 1.3950 1.8916 0.2382 1.4524 0.4736 1.0391 1.0792 0.8611 1.7136 0.4679 0.8755 1.0046 1.6878 0.9702 1.1280 1.5184 0.8267 1.7767 1.2228 1.0821 0.3645 1.3720 0.4018 0.6745 1.0419 0.7463 1.2773 1.4983 0.9013 1.1280 1.2055 0.7147 1.2400 1.1481 1.9203 4.2223 0.4105 1.5213 1.3003 0.2870 0.2842 1.5012 0.3243 0.7348 0.9185 0.7032 1.4380 0.5827 0.1062 0.6688 0.6889 0.5999 0.6056 1.1108 1.3548 1.4868 0.7980 1.4954 0.7319 0.3559 0.7606 0.7004 2.5632 0.7721 0.4593 0.7951 1.1022 1.5500 0.3157 4.3026 0.7951 0.4593 0.3330
1-monopalmitin 0.2336 0.6377 0.5413 0.6970 0.2966 0.5116 0.4189 0.6525 0.5042 0.4115 5.9393 0.3559 0.3522 0.5339 0.9713 0.4078 0.4115 0.8231 0.3633 6.3805 0.7563 0.7378 0.6451 0.5339 0.3745 0.2039 0.7415 2.1503 1.0603 2.5544 0.2855 5.4091 0.1891 0.6748 0.9899 0.4708 2.4803 0.2929 0.2595 0.5005 0.3300 0.4449 1.7091 0.2595 2.2467 0.6377 0.2892 0.1557 0.3151 0.2929 0.2781 0.6673 0.2855 0.3337 3.0772 0.4708 2.1132 4.0633 0.2002 0.5227 0.5079 0.1631 0.6451 0.3374 0.4820 2.6137 1.6016 3.7816 0.3633 2.7806 2.4766 0.1780 0.7823 2.9956 0.4301 0.2669 0.3707 0.2632 0.3040 0.6451 0.3448 1.9130 0.8750 0.1631 1.6758 0.6414 0.6266 0.2929 0.5450 0.4004 0.5561 0.5302
2,3-dihydroxybutanoic acid NIST 1.5277 1.4616 0.6795 0.7910 1.1243 0.7743 1.1700 0.2496 0.5152 0.9526 0.5421 1.0162 0.6054 0.5118 0.6672 2.7088 1.8214 0.5093 0.7589 1.2247 2.0083 0.4411 2.2693 0.7036 0.8791 1.3850 0.5047 3.9533 0.8231 0.5365 0.6931 1.1821 2.3431 1.3130 2.1065 1.1851 1.4187 0.8321 0.7571 0.6752 0.8179 0.5640 1.7976 0.7583 0.6774 1.8999 2.9788 0.9103 0.4713 0.7132 0.3586 0.5470 0.5671 0.8704 1.0783 0.9544 0.7938 0.3895 0.8352 0.8525 1.4980 0.7055 1.2340 0.8528 0.5844 0.6270 0.4340 1.1011 0.6916 1.3631 0.4232 0.3453 1.5926 0.8707 0.6122 1.4727 0.6483 0.8584 0.5535 0.3747 0.4930 0.7357 0.3984 0.9208 0.7271 2.1068 2.8009 0.8216 0.5331 0.6020 0.2091 0.3515
2,5-dihydroxypyrazine NIST 0.4456 0.6366 0.7003 0.5457 1.0459 0.2092 0.8913 1.1823 0.9731 0.3820 1.7643 0.9095 0.5457 0.6548 0.6639 0.8822 0.5366 0.8185 0.9913 0.4274 0.8094 0.6366 2.5283 0.5093 0.3820 0.6730 1.3551 0.3001 1.4551 0.4002 1.2459 1.4824 0.6639 1.4187 5.5931 0.8094 0.8276 1.3460 0.4638 0.2728 1.1368 0.9095 1.1914 1.0550 0.5002 3.0921 1.2369 2.5828 1.0277 0.1728 0.9367 0.5184 1.0004 0.6093 1.4278 0.4093 0.9640 0.7367 0.8731 0.7457 0.3365 2.3282 1.9735 0.5002 1.4915 0.4638 0.9185 3.5650 1.6097 0.7276 1.4733 0.5093 0.3911 0.3547 0.5184 0.7730 1.1914 0.8549 0.9913 1.0004 0.6457 1.0277 0.9276 0.3183 0.7457 1.7552 0.9276 1.3824 0.8003 0.3911 0.7821 0.8185
2,8-dihydroxyquinoline 0.5692 0.8976 1.1122 1.1341 2.7235 0.7115 1.5785 1.3486 0.9896 0.7750 0.4510 0.7903 0.3393 0.5189 0.9502 1.1779 0.5648 1.5216 0.5079 1.2545 1.2676 0.7356 1.6595 0.7663 1.9419 1.8150 0.5627 0.7750 0.8932 0.6590 1.3749 1.7974 0.9173 2.5331 1.6595 1.0377 1.0574 1.3333 0.6261 0.3021 0.8451 0.3875 0.9392 1.3858 1.0268 1.1012 1.4778 0.8757 0.8516 0.8385 0.6086 0.6502 1.0312 0.7816 0.1817 0.6393 1.0881 1.4055 1.2939 0.4379 1.5435 0.7290 0.8757 1.0662 0.9064 0.5955 0.2452 3.0848 2.0974 1.4603 0.8889 0.3328 1.2611 0.8560 0.1357 1.1866 0.4466 1.3683 0.1204 0.2583 0.8079 1.1166 0.6918 0.8188 0.2890 0.8582 1.3027 0.4466 1.1800 1.3596 0.4926 1.6989
2-deoxyerythritol 2.7150 0.4283 0.6403 1.9059 0.2897 1.2418 0.5525 0.2065 0.8633 0.2489 0.0939 0.2421 0.2374 0.4019 0.2531 1.5565 2.7579 1.8249 0.2112 0.4103 0.4606 0.2422 0.1489 0.1810 2.2787 0.6301 0.1557 0.2231 1.3784 0.8878 1.3914 0.2171 0.2728 0.4318 0.4032 3.8036 0.3054 2.2998 0.2920 0.4885 0.4735 0.6945 0.4549 0.3588 3.1687 0.2100 0.2515 0.4216 2.9115 0.4464 1.6499 2.6804 0.4362 0.5860 2.2534 0.7841 3.0573 3.3963 0.2769 0.2752 0.3378 2.7308 0.4593 0.5651 0.5198 0.3425 0.2213 0.3219 0.1944 0.4201 1.8969 0.2640 0.4468 0.3641 0.5116 0.2799 2.3102 0.4849 4.4971 0.3297 0.2647 0.5250 0.3006 2.4705 3.1487 1.0165 0.3483 0.7451 2.5456 1.9508 2.6898 0.1358
2-deoxytetronic acid 0.8421 1.0997 1.0082 0.9070 4.8014 1.0300 0.8817 0.6859 0.4527 0.7957 0.4410 0.6946 0.6698 0.4908 1.3654 1.5597 1.3684 1.2806 0.5979 1.1706 1.5878 0.5888 1.9261 0.8337 1.4048 1.0441 0.6331 0.8820 0.5198 0.8196 0.8186 1.0025 1.4873 1.3646 1.5629 0.9742 0.7018 0.9588 0.5615 0.8299 0.9211 1.0412 1.2848 1.7109 0.8052 0.9442 1.4132 1.0302 1.3845 1.1282 0.2950 0.7565 1.3468 0.8223 1.2129 0.8465 1.7782 0.6923 1.1024 0.6891 1.1031 0.9705 0.5890 1.1577 0.5437 0.8207 1.0189 1.1881 1.0619 1.5354 0.9693 0.6980 1.0255 0.7757 0.6106 0.9048 0.6750 0.9180 0.8109 0.4537 0.8590 1.1284 0.8473 0.1411 0.9993 1.0164 1.2437 1.0427 0.6544 0.8845 0.4732 1.0290
2-hydroxy-2-methylbutanoic acid 0.7316 1.1865 0.6488 0.7419 0.7703 1.7061 1.2408 0.5765 2.1042 1.9904 1.2486 0.1784 1.2744 0.5661 1.3054 0.6773 0.3231 0.3516 2.7970 1.0081 0.2559 1.4941 1.3959 0.6126 0.6256 0.3955 1.6337 1.1555 1.5329 1.3442 0.5403 0.5015 0.2818 0.5739 0.4550 0.6824 0.8194 0.6488 1.1684 0.5118 1.0521 2.2567 1.7914 0.3464 2.3110 0.4162 0.3154 0.2068 1.6105 1.1503 0.1629 0.5041 0.5920 2.3601 2.4196 2.3420 0.4317 0.6075 0.3593 0.1551 2.5514 0.2843 0.4860 0.3180 0.3877 0.3360 1.9543 0.3645 0.6178 0.9099 1.5536 1.8560 0.1086 0.9435 1.1632 0.1499 1.5458 0.1370 2.1094 2.1559 1.0831 0.1292 1.0495 0.9099 1.9413 0.3774 0.7083 0.1163 0.5118 1.1167 0.3826 4.2937
2-hydroxybutanoic acid 0.3282 0.3562 3.2620 2.5385 1.4309 1.3588 2.2234 2.2724 0.4813 1.6410 0.4343 0.5233 0.1061 0.3172 0.5934 0.4963 0.8435 1.4259 1.6160 0.2472 0.6444 2.3814 1.8531 3.0158 1.2988 3.4301 1.4889 0.7304 1.7781 0.4573 0.3942 3.9414 3.2190 1.9062 0.3602 0.3062 0.9556 0.2922 0.6054 0.6894 0.6604 0.4022 0.3312 0.4273 0.4703 0.3432 0.3482 1.2388 0.4573 1.5509 0.1801 0.7114 0.8935 2.4715 0.3712 0.3992 0.3682 0.4243 1.5890 0.2421 1.4509 0.3102 1.3948 0.9526 0.3342 2.2404 0.9686 0.7865 1.1417 1.3068 0.4353 0.3232 0.3662 3.2200 0.4813 2.2073 0.4933 0.1851 0.9916 0.5023 0.2211 0.1551 0.3332 0.5273 0.5483 0.1221 0.5173 1.5610 0.3082 0.8385 0.0790 0.5723
2-hydroxyglutaric acid 0.4017 0.1705 0.6109 0.9262 0.9262 0.4926 1.6219 0.8398 0.2137 2.1434 0.2751 0.9444 0.9936 0.5737 0.4563 1.6485 0.6495 0.7215 0.6109 0.9603 1.1361 0.4782 1.5242 0.6503 0.8299 0.9087 0.5510 0.7071 0.8041 1.0459 0.9027 0.8890 0.6283 1.3999 2.4753 0.4904 1.3354 1.1725 0.6177 0.5844 1.1475 1.8341 1.2680 3.4023 0.7094 1.3612 0.9989 0.7124 0.9504 0.5366 0.8519 0.9125 0.6541 0.7420 2.0683 1.5173 0.9754 1.1679 0.5775 0.8981 0.9709 1.2725 0.4146 0.8542 0.6859 0.9671 1.0732 3.0529 1.4150 1.3006 0.7147 0.7488 1.6598 0.6230 1.2127 1.7349 1.2142 1.7030 0.7594 0.5525 0.7238 0.7693 0.3358 1.1975 1.0990 0.5995 0.9610 0.8951 0.5783 1.5393 0.4820 1.2915
2-hydroxyhippuric acid 0.0593 0.0621 0.1609 0.0380 0.0448 0.1854 0.0293 3.7511 0.0284 0.0417 0.0353 0.0347 0.0962 0.0885 1.2443 0.0528 26.7453 2.8683 4.5913 0.5426 0.0487 0.1103 0.0683 0.0587 1.7883 0.0754 0.3174 0.0588 0.1087 0.0258 0.0525 8.0887 0.1236 0.1349 0.1225 0.3683 0.0239 0.4994 0.0350 0.0525 0.0353 0.0222 0.1775 0.0170 0.0248 0.0558 0.0757 0.0381 0.0243 0.0937 0.0239 0.0394 0.0566 0.1319 3.9572 0.0256 0.0458 0.1233 0.1094 0.0225 0.0993 0.0212 0.0222 0.0485 0.0373 0.0521 0.0269 0.0677 1.1381 0.0323 0.0345 0.1294 0.0190 0.0306 0.0415 0.0456 0.0456 0.0720 0.0222 0.0909 0.0188 0.0373 17.1092 0.0284 0.0287 0.0683 0.0351 0.1330 14.3427 0.0724 0.0376 0.0491
2-hydroxyvaleric acid 0.2374 0.1597 0.6546 0.2291 0.5946 1.7720 1.8412 0.2053 0.8487 1.5510 0.1017 0.4031 2.5222 0.7034 0.1029 0.5601 0.3970 0.1974 0.8203 0.7642 0.4735 0.6283 1.4484 0.6021 0.1920 0.6037 0.3625 0.3809 0.4778 2.0217 0.0698 0.4021 1.7320 0.6629 0.4394 0.1486 1.5203 0.3092 1.0036 0.3104 1.1043 3.4705 1.3620 1.1856 1.2559 1.0365 1.1295 1.2549 1.8931 1.7718 0.1013 1.7332 0.4519 2.9998 1.0552 3.2002 0.2339 0.4483 0.3191 0.2081 2.7099 0.2406 0.3910 0.8469 0.3151 0.3351 3.8863 0.2523 0.4441 0.8449 1.9631 1.5092 0.8574 0.1720 1.4004 0.4083 1.4482 0.1219 1.5695 2.5347 0.8762 0.5617 0.9143 1.3164 2.7812 0.7553 1.4924 0.1237 0.5339 0.9071 1.8358 2.9810
2-isopropylmalic acid 4.1626 1.2291 6.4040 0.4287 0.5371 0.6094 0.5423 1.0174 0.5784 0.2479 0.8108 0.0362 0.5888 13.5671 1.9264 0.2944 0.3822 0.3873 3.2175 0.8883 0.5268 9.2702 0.1239 0.3305 0.5216 2.0141 0.8935 0.1549 3.0161 0.6146 0.6456 0.3409 0.1756 1.0536 0.2582 0.5888 0.6146 0.1239 0.7230 0.2376 1.4151 0.3822 0.5164 0.2066 0.2531 0.0465 0.5164 0.2169 0.2479 1.5029 0.2634 0.4958 0.2324 0.4080 2.0710 0.2686 0.2479 0.5319 1.0949 0.4338 0.6765 1.1568 0.2169 0.3718 0.4751 0.5629 0.4080 1.3169 0.5578 1.1259 0.2944 0.1704 0.5578 0.7127 0.7334 0.1601 0.7643 0.8005 0.5423 0.5268 2.0348 1.0742 0.4751 0.2582 0.8470 1.7869 0.1963 0.5268 0.5888 0.2686 0.1756 0.2014
3-(3-hydroxyphenyl)-3-hydroxypropionic acid NIST 0.2670 0.3896 1.0445 0.5719 1.0549 0.9058 1.0555 2.8601 0.4416 1.6859 0.2965 2.5963 1.4953 0.0283 1.6292 1.6846 3.3872 0.1402 0.2963 7.6830 2.6270 1.3296 0.0037 0.0046 0.6351 0.8505 0.4528 0.5404 0.5826 2.3862 0.0448 0.0035 1.2298 0.0032 0.1860 1.2755 0.0398 0.9461 0.3987 0.0190 3.2119 0.0291 0.7015 2.3941 0.6891 3.5174 1.4174 3.9607 2.2311 0.1477 0.0598 0.5483 0.4191 1.3479 0.0053 0.4643 0.7671 0.1227 0.5161 0.3974 0.0711 0.0757 0.6849 2.9325 0.2646 0.2169 2.5815 0.0052 0.1864 0.8620 0.3807 0.0347 1.0710 0.0191 2.9319 0.3614 3.1256 0.7755 0.1634 0.1095 0.5134 1.2324 0.8075 1.1062 0.0456 1.0114 2.9555 0.4064 0.0717 0.0819 0.8764 0.0175
3-(3-hydroxyphenyl)propionic acid 0.4157 0.3437 0.1359 0.6943 1.0883 2.5882 1.1344 0.9062 1.1032 4.2294 2.5474 1.9211 4.0962 0.3628 2.5854 0.5462 3.9142 0.2242 1.1738 5.2687 2.3803 4.1085 0.0829 0.1413 0.6983 1.9985 2.2539 0.5122 2.0977 0.6494 0.0951 0.3030 0.3560 0.0503 0.0747 0.8600 0.1046 0.3125 1.1698 0.2554 2.4360 0.0937 1.2526 0.5394 0.7554 0.3546 0.4864 1.7037 1.4972 0.1291 0.0910 0.2310 0.3220 0.6861 0.1005 0.3451 0.2065 0.2147 1.5135 0.3695 0.1603 0.1413 0.8763 0.9225 0.3682 0.1848 3.5392 0.2187 0.2595 0.8777 0.3628 0.1984 0.2228 0.2065 1.7105 0.1386 1.8871 0.0530 0.3818 0.7690 0.2337 0.6915 0.6644 0.5380 0.3437 1.3124 0.5869 0.1956 0.1318 5.9942 0.6209 0.0965
3,4-dihydroxycinnamic acid 0.3604 0.5187 0.6593 0.6461 1.3274 2.9537 0.4527 1.0549 1.4856 0.8615 3.0504 0.5011 0.6285 1.1560 1.6702 0.6505 1.7669 0.5802 1.1912 0.3956 1.1955 4.0130 1.7669 0.5626 1.6175 0.4395 0.5714 0.2593 4.7866 0.0791 0.8088 1.3274 0.4088 0.6769 0.9230 0.7736 0.1231 1.1076 0.5143 2.2109 0.4615 0.4747 0.7077 0.4967 0.3868 0.4439 1.6966 0.1714 2.4219 0.5758 0.1450 0.9011 3.2394 0.4439 0.5450 0.2593 0.4088 0.4264 0.4351 0.5011 0.3472 1.1164 0.1143 0.7780 0.6373 0.4879 0.5011 0.8219 1.1076 0.4659 0.5099 0.3253 2.5010 0.8175 0.6285 0.3604 1.0197 1.5692 1.5032 0.6945 0.6022 0.2637 4.0877 0.1802 2.1669 0.2198 0.4439 0.6198 3.8855 1.1912 0.1890 0.6241
3,4-dihydroxyhydrocinnamic acid NIST 0.4497 0.1829 0.1829 0.4579 1.4899 2.7963 0.4464 1.9599 0.4179 1.1388 7.8646 1.3245 0.7274 0.2103 0.4010 0.0876 0.5308 0.2750 0.6436 0.5521 0.1819 0.5850 0.6776 0.0696 0.6431 0.2991 1.9456 0.2980 0.8167 0.1972 0.6469 0.1632 1.0144 1.0500 2.1538 1.9390 1.0528 4.5858 0.4267 6.9461 0.6058 1.0966 2.4654 0.6518 1.1673 1.1766 2.4118 0.1704 0.1599 0.1326 0.3040 1.9982 0.7630 0.5565 0.3659 1.7227 0.5034 0.5960 0.2799 0.1693 0.8627 0.1386 0.3270 1.6131 1.3677 0.4196 0.1342 4.6395 0.3654 0.5132 0.8227 0.0405 0.1786 0.4859 0.4021 1.2297 0.5724 4.2506 0.1950 0.3073 1.0281 0.1254 1.8010 1.5436 0.2706 0.5954 0.6557 0.3467 0.9000 0.2443 0.3473 0.1473
3,4-dihydroxyphenylacetic acid 0.9023 1.2137 2.6379 0.8288 1.8817 0.8352 2.8850 0.9243 0.7038 0.6119 1.3580 1.2321 0.5182 1.2340 0.6422 0.8049 1.2560 1.3139 1.6024 1.0612 0.5788 0.9243 0.7157 0.4190 1.3268 1.5519 0.7277 0.8425 3.9224 0.4392 1.0649 1.5849 0.6680 1.2808 1.5399 1.0144 0.7102 2.3953 0.8637 1.2257 0.9363 0.1112 2.7371 1.3580 0.7553 1.2836 1.6024 0.5540 0.2472 0.5844 0.6744 0.6138 0.8150 0.5081 0.3041 0.5026 0.3868 0.8664 0.6818 0.6689 2.1169 0.6863 1.7540 0.4548 1.1899 0.7387 0.5320 0.3850 0.7497 0.7185 0.7516 0.2729 1.1081 0.6266 0.3804 1.3203 0.6772 1.2183 0.2600 0.3482 1.2183 1.0125 0.6542 0.5035 0.2205 2.9687 1.4416 0.7286 0.6220 1.0833 0.4493 0.3730
3-aminoisobutyric acid 0.0369 0.2166 0.1437 0.0286 0.3248 0.0406 0.1481 0.0214 0.0198 0.1294 0.0412 0.0876 0.1264 0.0675 0.0668 0.2831 1.0159 0.1479 0.0866 0.0269 0.1439 0.0511 1.8062 0.1877 0.0846 0.0845 0.0572 0.0778 0.0532 2.2073 0.2368 1.0517 7.2871 0.2825 0.2184 0.0817 3.9530 0.1165 3.2524 0.1378 2.5583 0.2489 2.3304 3.8343 0.1051 3.2372 0.2412 5.1974 0.5684 2.6189 0.1817 7.6247 0.0604 0.2196 0.6582 0.2121 0.4055 0.1273 0.0342 1.0532 0.4339 0.1957 0.4500 2.0207 0.2846 0.4240 2.4459 0.0714 0.0687 0.7827 0.1090 0.1348 4.7306 0.4499 0.0442 0.8591 0.0499 0.0473 0.0906 0.1476 0.2191 1.5326 0.2822 3.2495 0.1879 2.6344 3.4842 0.1378 0.8669 0.4078 7.0586 2.1501
3-hydroxy-3-(4^-hydroxy-3^-methoxyphenyl)propionic acid NIST 0.2576 0.0917 0.1963 2.2247 0.4420 0.8630 0.1011 1.0648 1.5685 0.3418 1.9198 0.3423 0.1565 0.0847 0.3577 0.0254 0.3274 0.1131 0.1948 7.8176 0.2367 0.2446 0.0095 0.0389 3.5491 0.0493 0.2935 0.0772 0.4365 0.2706 0.1091 0.1186 1.8630 0.3996 0.0553 1.1644 0.2696 3.0423 0.0917 1.1719 3.8968 0.4365 0.9447 10.1738 0.8894 8.8146 4.2391 3.4215 0.2940 0.3727 0.2880 1.2008 0.4574 0.4106 0.8311 0.0319 0.7010 0.5496 0.5830 0.0862 0.2880 0.1659 0.0478 0.2885 0.1739 0.4320 0.0952 1.5934 0.1460 0.2765 0.0209 0.0409 0.1540 0.1819 1.9367 0.0787 2.1410 7.3079 0.1365 0.0453 0.2576 0.1709 0.7389 0.3239 0.1550 0.3303 2.8186 0.1006 0.5526 0.0339 0.2257 0.1365
3-hydroxy-3-methylglutaric acid 0.4768 0.7381 0.8368 0.7395 1.0592 0.6492 0.6742 1.7320 0.3183 0.4823 0.5171 0.6825 0.5199 0.7812 0.6756 1.3470 1.7098 1.1565 0.5171 0.3100 1.5193 1.5513 2.8829 0.6325 0.8716 1.0940 0.4170 1.0453 0.9994 0.9299 1.9238 1.3428 1.0314 0.8354 1.3066 1.1009 0.1237 0.8590 9.0269 0.2961 0.1154 0.6380 0.9021 1.4582 0.3920 1.1051 1.2010 0.9091 0.5866 0.7270 0.4295 0.9703 1.2052 1.0898 1.8390 0.3795 1.0467 0.5630 0.7743 0.8243 1.0453 1.2149 0.7534 0.4309 0.7312 1.0175 0.7979 1.0217 0.9452 1.0300 0.7895 0.5491 2.2171 0.7937 0.7131 0.8493 0.8021 0.8354 0.7298 0.2641 0.8521 1.1968 0.9675 0.8201 0.9536 0.9480 1.1718 1.3331 0.6978 1.0022 0.4615 1.1954
3-hydroxyphenylacetic acid 0.1436 1.2771 1.1596 0.7339 0.1973 2.5759 2.3619 0.5482 0.5620 1.0624 0.4881 1.7071 0.5656 0.5258 0.1849 0.1378 1.8993 1.3982 3.7623 1.1618 1.3336 2.4294 0.1508 0.1356 1.9225 0.7440 1.5244 0.0994 2.4925 0.3865 3.5237 0.3133 0.9116 0.2328 0.3082 0.1617 2.8268 2.6622 0.5569 0.0812 3.5360 0.6012 1.9471 1.6469 0.1313 0.8289 0.7042 2.5208 0.9587 1.3271 1.2850 0.1414 0.6947 2.1676 0.1523 0.6128 0.1617 0.2089 0.2009 0.6135 0.6215 0.7469 1.4221 1.0914 0.2241 0.0972 0.8224 0.2560 0.2161 0.5656 0.0994 0.2661 0.4590 0.1646 0.7767 0.3713 0.8898 0.1255 6.5485 0.6200 0.1320 1.3866 2.2060 0.0957 0.1588 1.1973 2.3286 0.1327 0.1987 1.2858 0.5091 0.2937
3-hydroxypropionic acid 1.0905 0.8658 0.2032 0.4789 0.3414 0.4329 0.4243 0.4808 0.6595 0.4869 1.6910 0.4894 1.4902 0.7215 0.6380 5.8252 0.7202 0.3555 0.8173 0.3537 0.4967 0.5919 0.6109 0.5858 0.3334 0.5231 0.6337 0.3979 0.6570 1.7051 0.5422 0.4249 1.6652 0.9437 0.8719 0.6840 0.3709 0.8197 1.4104 1.1832 1.1415 1.5492 2.7747 2.0318 1.5258 3.3771 1.1525 0.8713 2.6495 1.3128 0.2260 0.2788 0.9118 1.0751 0.6914 0.9996 0.9487 0.8387 0.4906 0.4728 0.9536 1.0942 0.3684 1.1157 0.4894 1.2864 1.1924 2.0852 1.2409 0.7945 0.7301 0.7227 0.5446 0.7374 2.0342 0.5778 2.0533 0.5495 0.8737 1.3189 0.9499 0.9038 0.6625 0.5766 0.6711 4.2343 0.5680 1.4773 0.2419 0.5379 0.4286 0.6478
3-ureidopropionate 0.1946 0.7919 0.9141 1.0317 0.7376 1.0181 0.9141 0.4616 0.6833 0.7874 0.5973 0.6878 0.4570 0.8688 2.1585 0.6561 0.8009 0.5294 0.8552 1.4661 0.6561 0.5656 2.1585 0.8100 1.2580 0.6245 0.4525 0.2082 1.6471 1.3349 1.1132 0.5204 0.7919 0.6652 1.5204 1.1720 0.6199 2.8418 1.4661 0.3892 0.4570 1.2897 0.4073 1.4435 1.1449 0.8914 0.9367 1.0000 0.5837 0.8914 0.6697 1.5340 1.4797 0.6561 1.1177 0.8326 1.1132 1.7603 0.5430 0.6652 0.8779 0.8507 0.8009 1.5657 2.0046 0.9231 0.8779 1.7014 0.7919 2.0544 0.6742 0.5023 2.1630 1.1901 0.9684 1.0860 0.8145 0.5023 0.6833 1.4254 1.3032 0.9955 1.6969 0.8914 0.5385 0.9819 0.3530 0.6380 1.3575 1.2082 0.6245 2.1087
4-aminobutyric acid 0.8719 0.6047 1.0125 0.9844 1.6032 2.0251 0.6610 1.4344 0.9844 0.7172 2.3766 0.6750 0.9141 0.9422 1.7297 0.6610 1.3500 1.0547 1.3782 1.2797 0.4781 1.0969 1.4625 1.1813 1.2375 2.5595 1.7860 0.7172 2.6017 0.7172 0.5485 0.5766 0.7313 1.1672 1.0688 1.2516 0.8157 0.8016 1.1391 1.3079 0.7172 0.8438 1.4485 0.6610 1.0547 1.2516 0.8016 0.9141 0.7594 0.6610 0.6047 1.1532 1.4485 0.3094 0.6750 0.7453 1.0547 2.1516 1.2938 0.2953 0.6891 1.0688 1.6313 0.7172 0.4360 0.6188 0.8860 0.9985 0.9703 0.5203 0.5485 0.9985 0.7031 0.4219 0.4360 0.7313 0.8157 0.6750 0.9844 2.2923 0.9844 0.9422 1.0125 0.6469 0.4500 0.8578 1.7579 0.3797 0.6328 0.6891 0.9422 0.2109
4-hydroxybenzoate 0.2000 0.3053 0.5453 1.0738 0.5822 1.0728 1.4118 1.9687 0.8749 0.6264 0.9349 1.0359 0.9159 1.6466 0.7927 1.0602 1.3339 0.3822 0.9980 3.9511 0.5464 2.0940 1.4107 0.5632 1.0402 2.6846 3.2226 1.1686 1.4707 1.5866 0.6769 1.3518 1.1223 0.6696 0.1242 1.0770 1.2307 0.9549 0.7696 0.6801 3.8700 1.8529 0.5443 0.7296 0.8485 0.8749 1.0117 1.1886 1.1296 0.3737 0.3179 0.0484 0.5569 1.2865 0.6022 0.9665 0.4306 0.7991 0.6117 0.3095 2.5772 0.7117 1.0549 0.8117 0.4674 0.6022 1.0423 0.7654 0.3106 0.6096 1.3739 0.4969 0.1990 0.6475 1.7845 0.7938 1.6402 0.4316 0.7980 0.8717 0.7169 0.1821 0.6327 0.1116 2.3730 1.6381 1.2118 0.4895 0.5127 0.3358 0.8454 0.4495
4-hydroxyhippuric acid NIST 0.2965 0.2058 2.2667 3.5803 1.2845 0.5305 0.7651 0.8744 2.0329 0.4386 1.2230 0.4754 0.4977 0.2807 0.5475 0.7119 1.4663 0.8112 0.2804 2.3144 1.0275 0.8991 0.5511 0.1275 0.7386 0.8407 0.3560 1.1356 0.4844 0.7301 0.4259 0.5347 1.0228 1.3099 0.5062 1.7550 0.6789 0.6674 0.6217 0.5508 6.1825 0.4238 0.9404 1.7770 0.4367 3.0404 3.1125 3.3706 0.8303 0.3209 0.2685 0.8066 0.8233 3.4149 0.7990 1.2263 0.7750 0.7080 0.7908 0.2793 0.6624 0.2468 0.6420 1.5430 0.2900 0.4655 1.0906 0.7203 0.2703 0.5481 0.6731 0.2091 0.9765 0.4309 2.4151 0.8135 2.4458 2.2191 0.2659 0.3946 0.6529 0.3792 0.4128 0.6420 0.8042 2.3499 1.2126 0.5710 0.4309 0.3378 0.4606 0.2491
4-hydroxymandelic acid + homovanillic 0.5646 0.5394 1.3294 0.7016 1.4568 0.8473 0.8733 0.2975 0.3660 0.6143 0.4581 2.0222 0.4929 0.6127 0.5314 0.6203 0.9462 0.7148 0.5318 1.5372 0.8493 0.4893 0.8501 0.4517 1.4568 1.1580 0.3872 0.4233 1.0155 0.9710 0.8853 1.5184 1.6878 1.1144 1.2409 0.6955 0.9150 0.7328 0.8825 0.4469 1.2585 4.1536 0.9062 1.4299 0.7672 1.0892 1.6906 1.3278 0.9390 0.7036 0.4721 0.5534 1.0840 1.1220 0.9943 1.3198 0.6447 0.9983 0.5838 0.5198 1.5404 0.7852 1.9937 0.9738 0.5750 0.7696 0.4337 1.3607 0.7500 0.8441 0.3155 0.3159 1.4043 0.6199 4.5853 0.9154 5.0178 1.5172 0.5942 0.7616 0.4569 1.4295 0.5198 0.4797 0.7836 1.2365 1.2834 0.5674 0.7076 0.8381 0.3864 0.4505
4-hydroxyphenylacetic acid 0.4175 0.3328 0.9690 0.4639 0.8156 0.5796 0.4266 0.3527 0.2292 0.2503 0.2384 0.5981 1.3108 0.2481 1.3147 0.6759 1.0145 1.1683 0.4306 2.0559 0.7352 0.4105 0.2974 0.4384 4.0391 0.8232 0.2905 0.7923 0.5363 0.7464 0.5814 2.2840 0.6149 0.8576 0.7516 0.9322 2.3164 0.5000 0.9602 0.2321 0.4858 0.8307 0.6782 0.6470 0.9012 1.2933 0.9248 0.8007 2.1335 2.1291 0.6153 0.3262 1.1469 2.2383 2.5580 2.8340 0.5439 0.4297 0.2577 0.5727 0.5389 0.3483 0.6403 2.3343 0.8861 0.5213 0.3420 2.9266 0.5664 0.5994 0.9540 0.2547 1.8233 0.8126 0.5236 0.6760 0.5483 0.5824 0.6779 1.8868 1.2077 8.6692 0.5369 0.4159 0.7077 0.7477 0.5946 0.5271 3.1827 0.8891 0.5029 0.1957
4-methylcatechol 3.7531 2.3025 0.2359 0.5898 0.4762 6.7590 4.0327 0.3102 1.0311 0.5024 1.3151 0.8476 0.5636 0.3845 0.6816 4.7623 1.5161 2.3593 1.7214 3.6395 1.4986 1.3107 0.0655 0.1922 0.7602 2.0404 2.9754 2.9666 3.9628 0.2403 0.7690 0.0874 0.3058 0.0612 0.0655 0.8127 0.3321 0.4893 0.8170 0.5112 0.3757 1.5030 3.0147 6.6760 0.1267 0.1354 0.3015 0.3102 0.9394 0.1442 0.2053 0.3714 0.9088 0.2010 0.1136 0.7209 0.1922 0.2053 0.1791 0.1748 0.2447 0.6947 0.4238 0.5680 0.2621 0.7471 0.6510 0.1223 0.1092 0.1879 1.7826 0.1660 0.4588 0.2578 0.3757 0.4719 0.4194 0.0524 0.5505 1.2627 0.1311 0.1005 1.0573 0.4719 0.7821 0.2053 1.0442 0.4806 2.4205 0.2709 0.1922 0.1879
4-pyridoxic acid 0.8230 0.4449 0.6871 3.0004 0.2793 3.0153 1.3470 0.3114 2.0192 1.8611 0.9491 0.4202 0.1236 0.0667 0.9515 1.4780 0.4029 0.5215 0.4721 1.2432 0.3510 0.5882 0.8205 0.4449 2.1230 1.3544 11.8114 1.7746 0.5907 0.3262 2.9559 0.3411 0.2521 0.2916 0.5660 0.3658 0.1186 0.5091 0.2546 0.2422 0.7538 0.2867 0.5783 0.4622 0.3831 0.5240 0.6129 0.9960 0.2521 0.2916 0.2126 0.5907 1.0010 20.9981 0.7316 0.3040 0.5907 0.3386 0.1557 0.1878 0.5289 1.0282 0.7044 0.4226 0.4127 0.3658 0.4548 0.4918 0.2966 0.2669 0.3608 0.9095 0.3806 0.4226 0.3065 0.2472 0.4424 0.4745 0.4844 0.5487 0.3040 0.3905 0.4646 1.1443 0.4004 0.4844 0.8329 0.3559 0.4202 0.2966 0.3905 0.2150
5^-deoxy-5^-methylthioadenosine 0.4991 0.6709 1.2886 0.8223 1.0064 0.3886 0.9654 1.6404 0.5277 0.3641 0.6750 0.5114 0.7609 0.6341 12.1499 0.9614 1.1495 0.4459 0.6259 0.9818 0.7568 0.1514 2.2254 0.9041 0.8345 0.4459 0.7200 0.5973 0.5768 1.1700 0.5768 0.9491 1.4195 1.7100 1.5504 0.9409 0.4541 0.6955 1.2559 0.4664 0.6464 0.8264 1.0923 0.9082 0.9204 1.4441 1.1495 0.7282 0.6464 1.0227 0.4541 1.3418 0.6668 1.3091 1.1864 1.1414 0.9082 1.2068 0.4050 0.7445 1.6527 0.6300 0.9859 0.9123 0.7445 0.3886 0.5809 0.8345 1.8982 0.6955 0.8959 1.3459 0.8591 0.6382 0.8591 1.0800 0.4582 1.0595 0.5932 0.7855 0.7895 1.1904 0.9491 0.4173 0.5973 1.1127 1.4768 0.3518 1.0268 0.6095 0.6995 0.6627
5-hydroxy-3-indoleacetic acid 0.3489 0.6921 9.1293 0.6983 1.1229 0.6850 1.0255 0.9281 0.3963 0.5769 0.3476 0.8926 0.2759 1.6799 0.9011 1.5307 0.9914 1.3961 0.9232 1.4470 0.8138 0.9250 1.2194 0.5141 3.9434 1.2265 0.7895 0.7833 0.9812 0.5305 0.9648 0.7908 0.8147 1.7224 1.0631 0.5477 1.6985 0.7913 0.4693 0.4525 4.3760 0.4397 0.6044 1.7592 0.6611 1.4417 1.2092 1.3062 0.3808 0.4251 0.3250 0.6615 0.8865 0.9210 1.4452 0.5614 0.5123 0.8488 0.4056 0.4273 0.8749 0.5442 0.8758 1.1521 0.8541 0.5003 0.3547 0.8679 0.4291 0.4716 0.8147 0.5916 0.9958 0.4658 0.4817 0.7425 0.6779 1.2761 0.5424 0.4034 1.8508 0.6575 0.7572 0.3556 0.4322 0.9449 1.1256 0.7917 0.5353 2.7337 0.6456 0.6248
5-hydroxymethyl-2-furoic acid NIST 0.2000 0.0664 0.9387 0.1992 0.4507 24.2052 0.0727 0.4692 0.1511 0.1910 0.8268 0.0725 0.2765 0.1055 1.5712 0.0750 0.9222 3.1877 0.1933 1.4582 0.5033 0.1738 0.0178 0.0241 2.8129 0.8119 0.2153 0.1040 0.3404 0.1476 0.6377 0.1660 0.1077 2.2225 0.2843 0.4021 0.0761 0.3534 0.3155 1.9439 0.1922 0.0860 0.7782 0.0579 0.0839 0.0155 1.0633 0.1778 0.2908 2.5604 0.0312 0.2557 4.6499 0.0730 0.1644 0.0537 1.6899 0.0771 5.4865 0.5285 0.0742 0.3685 0.1352 1.4314 0.1742 0.1451 2.0928 0.0740 1.2045 5.3488 0.0359 0.0491 0.0939 0.0912 0.2342 0.0723 0.2499 0.2224 0.5430 0.2652 4.0314 0.2144 3.9719 0.0193 1.8131 0.0709 0.2478 1.2848 0.1098 0.7226 0.0836 0.9151
6-deoxyglucitol 0.7125 0.8531 1.5058 1.1820 1.3669 1.6115 1.1601 1.3543 0.2924 0.9428 0.5202 0.6482 0.5846 0.6162 1.1528 1.1971 1.5007 1.2917 0.7879 0.9433 1.0238 0.5929 0.7485 0.5598 1.8389 1.8899 0.4535 0.7817 0.7689 0.7687 1.0184 1.1174 0.9773 1.6448 0.5718 0.8321 0.8419 1.1063 0.7358 0.5943 0.8049 0.7133 1.4221 0.9864 0.8185 0.8712 1.1634 0.9839 1.3026 0.6547 0.4964 1.2108 1.3359 0.7724 1.5111 0.7280 1.0931 0.9165 1.1262 0.7320 1.0124 0.9982 0.8830 1.1589 0.8634 0.8820 1.4641 1.7652 1.0336 1.4743 0.8087 0.6548 1.9284 0.7734 0.7025 0.9954 0.7557 1.4911 0.8415 0.5889 1.2250 0.8634 1.2885 0.7099 1.0280 1.0702 1.2418 0.9131 0.8335 1.3294 0.8689 0.8184
7-methylguanine NIST 0.4869 0.9132 0.9880 0.9118 1.8051 0.2726 1.7639 0.1559 0.4755 0.6015 0.3410 0.4584 0.3986 0.4876 0.5460 1.7916 0.8883 1.6129 0.3794 0.8421 1.1973 0.0904 2.3895 0.6178 0.4669 0.5317 0.3132 0.4961 0.1673 0.9161 1.5624 2.0721 2.3952 2.6351 0.9168 0.8278 0.7880 0.9851 0.8421 0.7403 0.9695 0.7004 1.2151 2.0763 0.8883 2.1333 1.3005 0.9688 0.7453 0.8100 0.6129 1.1937 1.4129 0.9040 1.4571 1.0435 1.1140 1.2905 0.5267 0.5737 1.3837 0.6997 0.9076 1.0236 0.8100 0.4143 0.6741 1.0798 1.8656 1.5909 0.9047 0.7339 1.9503 0.6420 0.6008 1.8016 0.5566 2.1012 0.3616 0.4698 0.8470 1.3631 0.7723 0.8022 1.0741 2.0956 1.0919 0.6705 0.9253 1.0136 1.0456 0.7189
acetophenone NIST 1.7133 1.6062 0.3322 1.4250 0.4887 0.6617 0.5986 1.6611 2.0483 0.4942 5.3074 0.3377 0.4558 1.9769 1.9192 1.0187 0.7633 0.7578 1.9577 0.6288 1.1175 3.2207 0.1840 1.0461 0.9418 0.7578 2.0757 0.9033 1.5513 0.9226 0.8539 0.6590 0.7715 0.2087 0.3075 0.6041 0.5299 0.1510 0.5327 1.2850 1.6007 0.5134 0.9061 0.4723 1.0626 0.2608 0.3734 2.1856 0.9720 0.2197 0.2856 0.2197 1.0214 0.5848 0.8265 0.1236 0.9747 1.1230 3.1164 1.8616 0.2197 0.7386 0.2910 0.4805 0.7221 1.0598 0.7166 0.7880 0.1620 2.2542 1.3015 1.6694 0.5107 1.0873 0.9500 0.3405 0.4173 0.5327 1.2603 3.5584 0.3075 0.2993 0.5711 1.2465 0.9335 1.8039 0.3130 2.3119 0.1043 0.4558 0.5162 0.5958
aconitic acid 0.2278 1.4992 1.8452 1.1291 1.7869 0.8957 0.5893 0.6138 0.3923 0.6241 0.5495 0.8955 0.7361 0.6436 1.0607 1.1502 0.6153 1.1412 0.7919 1.2044 1.3672 1.4537 2.5330 0.9711 1.3365 0.9510 0.7844 0.7485 0.8189 0.8011 0.9954 0.9140 0.8937 1.4118 1.0561 0.5239 1.0068 0.8829 0.6269 0.6377 0.6032 0.7642 1.5306 1.5676 0.7258 0.7608 0.8922 0.7903 0.7235 1.0544 0.4342 1.1849 1.0649 1.0081 1.1600 0.7101 0.7547 1.3528 0.5478 0.7292 1.8638 0.8952 0.4264 0.8986 0.7274 0.9569 0.9909 1.0592 1.1924 1.2248 1.1672 0.5220 1.9830 0.9253 1.1525 2.0842 1.1252 1.2471 0.5393 0.5786 0.9644 1.1310 1.0805 1.0762 1.7306 1.1071 1.1523 0.7526 0.7251 1.2625 0.5269 1.4651
adenine 0.4967 0.8549 1.1023 0.7238 1.5030 0.6148 1.1171 0.4357 0.4044 0.4579 0.6093 0.6998 0.4505 0.6148 0.7146 1.5639 0.9878 1.0284 0.6407 0.5761 1.4660 0.2733 1.5307 0.7847 1.0137 0.7921 0.6979 0.4616 0.2659 0.7478 1.8427 1.9516 1.9996 1.7208 2.2360 0.5521 1.0044 1.4346 0.4524 0.6333 1.1521 0.8973 1.3183 2.1178 1.2334 1.6654 1.1429 1.2703 1.2002 0.8198 0.4117 1.0211 1.4716 0.5964 1.1632 0.9860 0.8401 1.0155 0.5096 0.8567 1.8279 0.8955 0.9915 1.1909 1.0580 0.7533 0.9620 0.6647 1.5805 2.6016 0.8013 0.3970 1.3479 0.5779 1.0340 1.0026 1.0469 1.4476 0.4801 0.6075 0.5447 1.3460 0.9786 0.8069 1.1614 1.8298 1.3885 0.7681 0.6333 0.8456 0.7866 0.4948
adenosine 0.2546 1.0130 0.7481 0.7273 1.5066 0.3585 0.4624 0.2234 0.4779 0.6650 1.2468 0.9819 0.5767 0.5715 0.8208 1.4338 0.2234 0.9091 0.2286 0.5767 0.7481 0.3013 1.3923 1.0650 0.1870 0.8208 0.5611 0.1870 0.8988 1.7923 0.9663 1.1221 1.6468 1.7300 2.6079 1.2520 1.5949 0.2130 0.8884 1.0286 0.7013 0.8208 0.8676 1.7404 1.0598 2.2495 1.5014 1.6780 0.1818 0.8676 0.6546 0.8260 0.8104 1.6053 1.3092 1.1949 1.2624 1.4287 0.5403 0.9247 0.7845 1.4650 1.0546 0.4052 0.6909 0.8260 0.5922 0.2182 1.5066 0.5299 5.8393 0.6598 1.4598 1.4650 0.5091 1.7196 0.5767 1.2416 0.8052 1.0130 0.8936 1.4962 0.5247 1.1118 0.3117 1.2520 1.5481 0.9663 0.7325 0.5455 1.5326 0.4883
adipic acid 2.8355 0.5311 0.2463 0.5400 1.8012 0.4980 0.3563 1.6226 0.5086 0.6390 1.2679 0.2539 0.3095 0.4330 0.3878 1.8218 0.4360 0.2561 0.5821 0.5547 0.7490 0.3471 47.5523 0.9549 0.1788 0.4642 0.6289 0.1994 0.3769 0.3555 0.5799 0.2263 0.3230 0.1761 0.5579 0.3233 0.4173 0.2030 0.2577 0.6311 0.3347 0.2474 0.6644 1.2608 0.1260 0.2344 0.4051 0.2303 0.3122 0.2488 0.1263 0.3804 0.5035 0.3458 0.2322 0.1973 0.6040 0.2899 1.9640 0.2726 0.3046 0.4219 0.2068 0.2734 0.1954 0.4165 0.7121 0.4379 0.3956 0.4791 0.3861 0.5617 0.4428 0.3092 0.2447 0.3458 0.2639 0.4043 0.5062 0.4425 0.3325 0.4967 0.2325 0.3038 0.3054 0.2273 0.3338 0.5726 0.1962 0.4024 0.2666 0.2160
alanine 0.2988 0.3662 1.4173 0.6149 0.7219 0.7909 0.2195 1.9111 0.3117 0.5215 0.4526 1.1446 0.9718 1.1949 0.8556 1.1024 0.5986 1.0019 0.2743 0.3005 0.7655 0.7413 0.3226 0.1852 1.1411 0.7636 1.0165 1.0775 1.5985 0.6491 0.2644 0.8076 0.6268 1.4365 1.1247 1.3799 0.3310 1.0021 3.0119 0.3453 0.9259 1.2900 1.0134 0.5623 1.0627 1.6314 0.9847 0.4842 1.1562 3.0284 2.4043 0.8388 1.2106 1.4917 0.4572 2.5343 0.2615 1.4364 0.4187 0.4063 0.8225 0.3039 0.8575 1.8133 0.8581 3.0632 1.7218 0.8475 1.8896 1.0380 0.8125 0.4018 0.2843 1.3163 1.4576 2.7415 1.3911 0.5181 0.4128 0.9754 1.4575 1.8757 1.1393 1.1599 0.3374 0.7211 1.1524 0.6408 0.8796 0.9876 0.5906 0.2703
allantoic acid 0.3792 0.8730 2.8314 0.3479 1.2188 0.0896 0.5938 0.1583 0.3188 0.1938 0.4042 0.0729 0.4938 0.3229 1.5251 0.3500 1.4418 0.8209 0.3521 0.2313 1.1022 0.1229 0.3771 0.2938 0.1021 1.2001 0.3104 0.6500 0.2875 1.7835 1.7189 1.6355 2.4960 1.4668 1.3709 1.0313 0.7459 1.0647 0.1688 0.3729 0.7584 1.4855 1.6064 0.2208 0.8688 0.4646 1.6855 1.1126 2.1085 1.2126 0.8980 1.2688 0.9980 1.9105 3.0002 1.7126 1.1334 1.1105 0.8917 0.5646 1.5751 1.0209 0.1438 1.0938 1.0605 0.2313 0.7792 0.8771 1.6814 0.5250 0.2542 1.5751 1.3313 1.1626 1.1605 1.7022 0.0917 2.7606 0.2646 0.6230 4.2315 3.2419 1.4563 0.1563 0.0792 0.3209 1.9856 0.7230 2.1272 0.5146 0.8188 0.0979
alpha-ketoglutarate 0.3803 0.4694 0.6550 0.7576 3.1664 0.4709 0.9614 0.3169 2.8977 0.9870 0.9342 0.8784 0.3441 0.2460 1.0006 0.5509 0.1494 0.2309 0.8738 0.8542 0.4301 0.1585 2.0511 0.4211 0.7591 0.5961 0.1509 0.3320 0.4694 0.4618 0.1796 0.8090 0.6233 2.2955 4.2138 0.6444 1.0504 0.8331 0.3954 0.4105 0.2913 0.2219 0.4664 9.2637 0.4075 1.4896 1.4308 0.4890 0.1388 0.3698 4.3587 0.6339 0.4286 0.6294 0.2702 0.2128 0.3743 0.3818 0.2068 0.1992 0.8678 0.2022 0.5282 0.6626 0.3426 0.4196 0.3833 1.4760 2.6593 1.1983 0.4799 0.1494 10.2764 0.7154 0.1781 7.5884 0.2611 0.5735 0.3215 0.5599 0.6127 0.5735 0.6384 0.5463 0.2053 0.1690 1.1395 0.3622 0.1404 0.4875 0.2852 0.3215
aminomalonate 0.5795 0.6961 0.2948 0.4607 0.2287 0.6356 0.8957 0.4854 0.2589 0.6165 0.5560 2.6253 3.3495 1.1131 0.4630 0.5807 0.8441 0.8934 0.4686 0.0661 1.2521 0.5179 0.8037 0.5470 0.2859 0.3307 0.4394 0.3105 0.5526 0.9753 0.5908 0.6266 0.6390 1.8115 0.3049 1.3911 0.5493 0.8620 2.4718 1.2992 1.4887 1.9572 2.2946 0.5986 1.1535 1.8407 0.7735 2.0660 1.2891 0.8564 1.0548 0.4159 0.7387 1.7297 0.3542 1.9427 0.8923 0.8351 2.5334 0.3587 0.0740 1.7790 0.9416 1.4001 1.2230 1.0986 1.4730 1.2779 1.3485 0.9696 0.6928 1.4158 0.3632 1.5402 0.9371 0.9921 1.3048 0.8430 2.1142 1.8485 2.8238 0.8777 0.5302 0.9988 0.6356 0.6659 0.8262 0.8632 0.5829 0.8194 0.4540 0.4383
arachidic acid 0.8355 0.7352 0.7520 1.0765 1.1468 0.6658 0.6631 2.0932 1.9780 1.1882 2.6006 0.7537 0.6060 1.8460 1.5945 0.9841 1.1275 0.9965 1.9780 1.2990 0.9155 0.9736 0.7695 1.5224 1.1416 0.8601 2.4071 0.9481 4.7096 0.9111 0.7115 0.9921 0.7001 0.7458 0.8223 1.0589 1.0290 0.8654 0.7599 0.9296 0.6156 0.6913 0.6148 1.0774 0.8971 0.7476 0.6913 0.6878 0.8417 0.6174 0.4705 1.3614 0.8751 0.7203 1.1811 0.6376 1.0132 1.0123 0.4644 0.9912 0.7546 0.6385 0.6939 0.5215 0.6165 1.2761 1.8249 1.6033 0.1478 0.7731 1.1222 1.0000 0.7643 0.9287 0.7651 0.6623 0.6297 0.7977 1.0360 2.1407 0.4916 0.6957 0.9701 0.5972 0.8346 0.6288 0.5048 0.6394 0.7124 0.8812 0.7045 0.7405
ascorbic acid 0.0134 0.0305 0.0423 0.0965 0.0210 0.0431 3.7426 0.0362 0.0557 0.0210 0.0645 0.0649 0.0168 0.0660 0.0278 0.0259 0.0111 16.3041 0.0469 0.1450 0.0359 3.3009 0.0607 0.0282 0.1205 0.8789 0.0401 0.0591 0.0622 0.0080 47.7466 0.0534 0.0301 0.0298 1.1593 0.0259 1.6228 0.0191 0.0214 0.0175 5.2708 0.0282 0.0191 0.0214 0.0320 0.0294 0.0515 0.0244 0.0156 0.2872 0.0156 0.0435 0.0126 0.0141 0.0137 0.0298 0.0381 0.0385 0.0172 0.0362 0.0450 0.0271 0.0454 0.0416 0.0175 0.0179 0.0465 0.0477 0.1110 0.0496 0.0240 0.0343 0.0099 0.0271 0.0095 0.0347 3.5244 0.0370 0.0164 0.0652 0.0240 1.2375 0.0469 0.0103 0.0496 0.6496 0.0065 0.0134 0.0504 0.0229 0.0286 3.3936
asparagine 0.5193 0.7165 0.9932 0.5604 0.4569 1.2798 0.4029 1.3990 0.4796 0.3732 0.6385 0.7009 0.8641 0.7988 0.9081 0.8598 0.4313 0.7974 0.5973 0.5278 5.8967 1.1223 1.3834 0.8144 0.4001 0.5888 0.8087 0.3533 0.6498 1.0244 0.4398 0.4654 1.3394 1.0088 1.6842 0.7917 0.7903 0.6129 2.8675 0.5860 0.5973 0.9251 1.1507 0.5193 1.2940 2.9299 0.7208 0.6427 1.3905 2.3879 2.8788 0.4597 1.4557 1.4628 1.0868 1.5650 0.8002 1.5451 0.6229 0.3959 0.8371 0.5065 0.8300 1.4614 0.9676 1.8558 0.6881 0.3604 1.1705 0.8683 0.6782 0.5519 0.6711 1.1180 1.1861 0.8541 0.7818 0.7477 0.4455 1.0457 1.1691 0.9762 0.7562 0.8499 0.3604 0.9421 1.0528 2.9611 0.8045 0.5775 0.6044 0.5562
azelaic acid 0.4643 0.2991 0.9420 0.8929 0.5312 4.5714 0.2768 0.9286 0.3348 0.3170 1.2366 0.5000 0.5045 1.0089 0.9152 0.6161 0.8973 0.4241 0.4777 0.4464 1.5536 1.6607 0.5089 0.4241 0.8929 1.2188 1.0625 0.5134 2.9420 2.5714 0.6830 1.2857 0.7589 3.4420 1.2321 0.7455 0.4464 0.6429 1.0893 0.4643 0.7723 0.4464 1.3527 0.4911 0.7321 0.4241 0.7277 0.6071 1.3616 0.9821 0.7321 0.3884 1.2679 1.2902 1.0000 1.0402 0.7054 1.1562 0.6295 0.9152 1.2679 1.1786 0.4420 0.6518 0.9643 1.1339 1.6161 1.7143 1.1920 2.0179 0.6295 0.5848 0.6875 1.0804 1.4375 1.0268 0.8125 0.5893 1.3214 1.5982 3.2812 0.6562 1.4643 0.2545 0.6741 2.1786 0.6250 0.4911 0.8214 1.0312 0.3393 0.4911
benzoic acid 0.5969 1.2660 0.2978 1.1941 0.4299 0.8462 0.6654 2.0381 2.6356 1.0902 4.1925 0.5775 1.2237 2.2119 2.5590 0.6181 0.9389 0.7040 2.7395 0.6659 0.6034 1.5263 0.7890 1.6978 0.5451 0.6473 2.6787 0.9369 2.5449 0.6699 0.4054 0.7057 0.5118 0.3011 0.3313 1.0254 0.3992 0.6223 0.8490 1.8536 0.7186 0.9152 0.5364 0.4817 0.8282 0.1518 0.3876 0.6127 1.1088 0.3397 0.4355 0.6854 0.6902 0.9460 1.0693 0.8327 0.8648 1.3496 0.5214 1.2888 0.5549 0.9068 0.5338 0.3448 0.6857 1.0082 2.5877 1.1206 0.3166 0.4707 1.1527 2.0347 0.2310 1.3570 1.4003 0.2394 1.1964 0.4130 1.8809 3.5776 0.3273 0.3642 0.8879 0.7586 1.2586 0.6704 0.4657 1.0643 0.5197 0.6127 0.5045 0.6533
benzylalcohol 0.7969 1.3351 0.6580 1.5427 0.5643 0.7117 0.7020 2.2199 2.8673 1.1908 4.9676 0.4586 1.2320 2.0279 3.0971 1.3964 0.8257 1.4614 3.1982 2.7887 0.7181 1.8058 0.3369 1.6091 0.9657 1.4732 0.4513 0.6272 1.2935 0.8612 0.4848 0.4796 0.5237 0.3158 0.2597 1.4031 0.2008 0.7796 0.6079 1.8450 0.7061 0.6320 0.3073 0.6609 1.0521 0.2410 0.4226 0.5935 1.1299 0.3777 0.5944 0.9663 0.6899 0.6073 0.6613 0.5457 1.1385 1.2275 0.5509 1.5141 0.3845 1.0350 0.7405 0.2336 0.6218 1.5158 0.4422 1.4798 0.2697 0.4336 0.9238 1.2338 0.2494 1.7893 1.1796 0.2239 0.9283 0.5021 1.6160 3.5830 0.3118 0.3542 0.3510 0.8503 0.8854 0.5551 0.4795 1.0953 0.8194 0.5554 0.3425 0.3111
beta-alanine 0.1398 0.3192 1.2656 0.1913 17.0058 0.4063 0.1649 0.2414 0.1827 0.4564 0.5612 0.2223 0.9576 0.3021 8.2543 0.3456 0.3667 0.2763 0.3746 0.4834 0.8151 0.2361 0.3119 0.1972 2.5648 0.1497 0.4722 0.2236 0.1451 0.8705 0.6298 1.0723 0.4788 2.9763 1.0770 0.6753 0.2401 0.6687 1.5155 0.4992 0.9945 2.2284 1.9732 0.2981 0.3060 0.6325 1.2656 0.7294 2.5687 2.9031 0.4274 0.6166 0.2005 1.2425 0.5995 0.6549 0.3377 0.4623 1.4390 0.5263 1.5162 0.8956 0.7096 1.7628 0.4043 0.6331 0.5250 0.5263 1.1251 0.2209 0.5065 0.2005 0.5876 0.6153 1.3177 0.5652 1.8756 0.8046 0.4359 0.9358 1.2293 0.3845 0.3383 0.3291 0.6107 0.9108 0.4946 0.3693 0.5256 0.3535 0.3621 1.1858
butane-2,3-diol NIST 1.2340 1.6632 0.7981 1.0207 0.6519 0.5016 0.8692 0.6827 1.0234 0.8960 2.4371 0.5137 0.7189 2.0683 1.1709 0.9563 1.2715 1.0234 1.4996 0.3152 1.3815 1.0918 0.3326 0.6626 0.5244 1.6230 1.4419 0.8987 1.1951 1.0905 0.5700 1.2675 1.0489 0.2830 0.5472 1.6162 1.0703 0.4882 0.5352 1.2447 1.3118 0.9858 0.8276 1.0019 1.4741 0.5996 0.9885 1.1320 1.1937 0.4319 0.3595 0.8329 1.4674 0.9537 0.8624 0.4306 1.3976 1.9824 0.9040 1.1012 0.6210 1.1428 0.9040 0.2830 0.7994 0.8168 0.9054 0.8007 0.2696 0.7659 1.3346 3.7435 0.5285 0.5794 1.2769 0.2870 0.8611 0.8088 2.2252 2.4908 0.5003 0.5875 0.6264 1.3842 0.9134 1.2997 0.5687 1.3493 0.5982 0.5794 0.5177 1.1629
butyrolactam NIST 1.0560 0.5340 0.4905 0.8625 0.7725 1.0860 0.5670 0.7470 0.6240 0.8355 0.8865 0.6870 0.6435 2.2530 1.6920 1.0905 0.8355 0.8730 0.9840 1.1790 0.7200 0.9510 1.0200 0.5910 1.0695 1.4775 0.7170 0.6210 1.1910 0.6930 1.6665 1.1985 0.9630 0.9840 1.7310 1.8450 0.6675 0.9795 1.1490 1.0755 1.0065 1.4790 1.2465 0.9870 0.5220 1.0320 1.1220 1.2015 1.0080 0.4950 0.4830 1.2330 1.1865 1.0665 0.8520 0.6930 0.7920 0.6795 0.6300 1.4940 1.6005 1.3260 1.0485 0.6660 0.8700 0.7065 0.8370 2.5380 1.0785 1.0845 0.5760 0.9480 0.6480 1.8015 0.6645 0.4425 0.7920 0.6465 3.2385 0.9900 0.4800 0.6645 0.8880 1.0335 1.2300 1.1265 0.6720 1.2180 0.9495 1.1460 0.2280 0.6435
capric acid 0.2154 1.0811 0.9863 1.3869 0.4393 0.3704 0.5039 1.0079 1.2878 0.7882 7.3092 0.5125 0.7408 1.5463 4.8713 0.5427 0.8399 0.6590 5.2978 0.6073 0.3230 1.2835 0.2757 1.7315 0.4479 0.6245 2.9418 0.6418 3.3509 0.8700 0.3101 0.3575 0.3919 0.2886 0.6073 1.2146 0.3747 0.5815 0.9906 1.6410 0.5384 0.7365 0.3101 0.4178 0.7710 0.2240 0.3575 0.5298 0.9433 0.4393 0.5599 1.7099 0.5556 0.5987 0.6590 0.5728 0.6030 1.2663 0.4436 2.3000 0.8614 0.9045 0.5642 0.5125 0.5772 0.6848 1.5376 2.3991 0.6375 0.5125 0.5685 1.0380 0.2369 1.1155 1.0208 0.3316 0.9949 0.4049 1.5333 2.3689 0.7494 0.3575 0.9088 0.6590 0.5169 1.2103 0.3446 1.5549 0.6245 0.5039 0.5901 0.3963
caprylic acid 0.7855 1.3689 0.2829 1.1024 0.4710 0.6352 0.7223 1.8235 1.4245 0.9345 2.8893 0.6579 0.9143 2.7252 1.4901 0.7741 0.9661 1.1100 1.9877 0.6213 0.4496 1.3095 0.4193 1.8589 0.5001 1.1643 3.2442 0.8562 1.8071 0.8676 0.3738 0.4104 0.6314 0.5594 0.1932 1.1340 0.3826 1.8601 0.4660 2.0458 1.4346 0.9370 0.4243 0.8019 0.9370 0.2576 0.4458 0.5455 1.9839 0.3069 0.2841 0.5241 0.6238 0.7324 0.9471 0.5127 1.0671 1.5571 0.7110 1.3348 0.2652 1.0507 0.6125 0.3346 0.7185 1.1946 2.0192 1.8147 0.2223 0.4483 0.6428 1.9321 0.9875 2.8615 1.4775 0.2690 1.4434 0.4155 1.4118 3.0194 0.2450 0.3561 0.9395 0.7097 1.4017 0.5215 0.3687 1.2136 0.4382 0.5506 0.4496 1.0759
catechol 1.5318 0.8561 1.2847 0.9277 0.5697 13.9079 1.5771 0.5990 0.9318 4.0296 2.9819 0.2682 1.4703 0.6898 0.6807 0.5576 1.6094 2.3486 2.2679 0.6534 0.9277 1.4955 0.0393 0.0726 0.5768 0.6837 5.6249 0.4457 1.4239 0.1543 0.3247 0.1069 0.7281 0.3681 0.3429 0.3580 0.1916 0.7553 0.5929 1.7143 0.9933 0.1291 2.2689 0.8390 0.2007 0.4740 0.5576 0.6161 0.5687 0.3519 0.2289 0.7140 1.2605 0.7876 0.4558 0.1825 0.2551 0.1230 0.8370 0.5143 3.1109 0.4830 0.2218 0.4054 1.0840 0.2420 0.4588 0.5748 0.3156 0.4931 0.1331 0.2108 0.3550 0.3993 0.5486 0.3176 0.8612 0.2259 0.7129 1.5973 0.1634 0.1492 1.6649 1.5671 0.7442 1.9180 1.0447 1.2282 0.3499 0.7966 0.1029 0.4911
cellobiose 0.2283 0.1135 1.4167 0.5290 1.3591 3.0710 0.1733 0.5285 0.1413 0.5438 1.0292 0.7686 0.0130 0.1450 0.2473 0.2910 0.2701 1.1308 0.2631 0.5045 0.7416 0.0366 0.1742 0.1358 0.1314 0.6933 5.3700 0.9174 0.1032 0.2436 0.1600 0.4573 0.2666 0.3486 0.6387 3.8944 0.1555 0.3803 0.1578 0.1575 0.8376 0.1109 0.8154 0.1378 0.1206 0.1338 0.2396 0.1310 0.1576 0.5237 0.0866 0.2524 0.3161 0.3015 0.9703 0.1801 0.2343 0.1851 0.1806 0.3478 0.3805 0.1378 0.1610 0.1423 0.1915 0.9871 0.1273 3.3298 1.2414 0.1276 1.0755 0.4284 0.1503 0.2373 0.2237 0.1323 0.2245 0.8566 0.8832 1.7151 0.3235 0.2049 0.1872 0.1103 0.2752 0.1372 0.2098 16.4522 0.1429 0.5676 26.3337 0.1084
citramalic acid 1.1525 0.5901 0.6869 1.2484 1.0186 1.1361 1.0247 3.3574 0.4976 0.4449 0.8095 0.6523 0.4933 0.4328 0.3326 3.9172 1.2882 0.8683 0.4467 0.5097 0.8389 0.5694 1.0307 1.2821 0.4536 0.3827 0.3387 1.3910 0.8355 1.1016 0.9806 1.5707 1.3625 1.5310 1.0765 0.6350 1.4895 1.1543 0.4415 0.7689 0.3957 1.1344 2.4736 1.0204 0.4216 1.5189 1.3072 1.2744 0.5426 0.4475 0.8078 1.2916 1.4973 0.2920 1.2424 0.3689 1.3806 0.7447 1.0540 0.4804 0.9616 0.8605 0.7577 0.5184 1.1353 0.7957 0.7456 1.5923 1.0074 0.7223 0.8752 0.6558 6.5567 0.7672 0.8208 1.3798 0.9089 1.5413 0.8588 0.6739 0.9780 0.8294 0.5408 0.7707 0.6877 0.7223 1.0039 0.4208 0.8311 0.4449 0.3672 0.4294
citric acid 0.4893 1.4606 0.5796 0.6312 0.8482 0.9723 1.0495 0.0972 0.3354 1.3039 0.6999 1.2494 1.4878 0.8674 0.5142 0.6749 0.2350 0.4963 1.2585 0.2798 0.9431 1.1498 0.8854 0.6155 0.2086 1.1486 0.6377 0.9220 0.6803 1.4262 1.0896 1.1881 0.8620 1.1719 0.9877 0.7234 0.9154 1.6184 1.3469 1.1974 1.2695 1.2862 0.9365 0.7449 1.1503 0.8654 0.8634 0.9170 1.0613 1.2885 1.0786 0.9800 0.9875 0.9439 1.2602 1.3651 0.5408 0.9718 0.9791 0.3984 1.2325 1.3774 1.2723 0.9370 1.0664 0.6420 1.1534 1.8766 0.7360 1.0953 1.6691 1.9726 0.7035 1.0804 1.4412 1.2083 1.5322 1.0218 0.9278 0.6409 1.3855 1.1868 0.3476 1.7130 1.3719 1.3363 0.6298 0.0959 1.0513 1.5694 0.7235 1.8654
citrulline 0.4255 0.6621 1.5350 0.6209 0.8266 0.6865 0.8742 0.1761 0.2494 0.3702 0.6955 0.4898 0.4371 0.4050 0.7893 0.9667 0.3780 0.7469 0.3934 0.1697 1.0657 0.6119 2.1289 0.9295 2.3359 0.6376 0.8613 0.3651 0.7019 1.2277 0.8742 1.0554 2.4593 1.9425 2.1225 0.9359 1.5105 1.0619 0.6479 0.6672 0.6993 0.9642 1.1377 0.9320 1.2431 1.3756 1.3730 0.2893 0.6415 1.3036 0.6222 0.8729 1.8139 1.0079 0.6415 1.7304 1.1339 1.7278 0.5618 0.4050 2.2035 0.7431 0.8215 0.9462 0.7970 1.2740 0.8948 1.9901 1.6841 1.2971 1.0452 0.7122 1.4244 0.5926 0.8626 2.1353 0.5374 1.2997 0.3677 0.8420 1.2470 1.8744 1.4668 0.4512 0.4487 0.9732 1.4565 1.5208 0.9873 0.7829 1.0709 0.7328
conduritol-beta-epoxide 0.0309 0.0480 0.0390 0.6263 0.0879 0.0744 0.0408 7.3148 2.4214 0.0233 0.1556 0.9626 0.0708 0.2197 0.1103 0.0117 0.1609 0.1071 0.1125 25.9741 0.6138 0.2968 0.0300 0.0341 2.1049 0.0825 0.0592 0.3291 0.2842 0.5676 0.1515 0.0565 0.1403 0.0874 2.3685 0.2717 0.1605 0.3250 0.3188 0.3134 3.2804 3.6736 0.2026 0.2430 0.1340 1.2419 6.7728 0.4048 0.2753 0.4990 0.4591 0.0426 0.1941 0.3748 0.6967 0.8671 0.0287 0.0681 1.2333 0.0493 0.4721 0.0973 0.1798 1.1939 0.2098 0.1013 0.0578 0.2650 0.0847 0.1645 0.0269 0.0417 1.0199 0.0641 6.6818 0.0395 7.4117 2.4232 0.0386 0.3726 0.2461 0.0664 0.0520 0.0525 0.0359 0.2923 1.7283 0.1556 0.0457 0.0551 0.0502 0.3448
creatinine 0.5375 1.1613 1.1744 0.2104 1.6667 0.3192 1.5318 0.5409 0.0408 0.3930 0.4865 1.5386 0.6879 0.4815 0.6665 1.7089 1.0617 1.5378 0.4476 0.1491 1.9263 0.4451 0.9262 0.9624 1.0976 1.1067 0.3872 0.4815 0.0630 1.5704 1.4490 0.5077 1.2392 1.1313 1.8585 0.8033 1.6872 0.9726 0.6569 0.7414 1.0175 1.8010 0.8036 1.3101 1.5820 0.8522 0.9745 1.5662 0.9925 1.2527 0.4468 1.0352 0.8907 0.8709 1.6203 1.0364 1.1067 1.1702 0.4566 1.2234 0.9721 1.2391 1.3122 0.9548 1.5846 0.9803 0.5980 0.3874 1.0302 1.2995 1.4310 1.2080 1.0342 0.7664 0.8976 1.4661 0.7270 1.9106 0.3150 0.5728 0.7141 1.6018 1.2218 1.0372 0.4666 1.2371 1.4151 1.0373 0.9870 1.2481 0.6409 1.3409
cysteine 0.0629 1.3959 0.1435 5.9671 0.1946 0.0509 0.0595 2.1447 1.6806 8.2400 0.0953 0.1093 0.0506 2.9267 0.0956 0.1164 0.1295 0.0629 6.3009 0.0440 0.1388 6.7679 0.5024 3.8767 0.0678 1.7632 4.5176 0.0973 4.7871 0.1292 0.0651 2.0717 0.0845 0.2852 0.3545 3.3595 0.1209 0.1187 0.1553 0.7075 0.0572 0.0813 0.1612 0.0477 0.1914 0.2378 2.2204 0.1017 0.0877 0.2597 0.1715 0.0604 0.0712 2.1978 0.2007 0.1312 0.0796 3.4519 0.0673 0.7218 0.1051 0.0676 0.1113 0.3233 0.0474 0.0688 0.0744 2.0793 0.3987 0.0287 0.2248 2.5604 0.2182 3.3418 3.2681 0.9048 0.0545 0.2098 0.0609 0.0585 0.1336 0.3803 4.9134 0.0717 0.0607 0.0705 0.3511 1.0308 0.0599 0.0668 0.0543 0.1592
cystine 0.4681 0.3919 2.2151 0.4273 1.3600 0.2677 0.5781 0.3630 0.2078 0.2240 0.2598 0.1164 0.2554 0.2706 1.1709 0.9440 0.3497 0.5850 0.3129 0.6601 0.4779 0.0928 1.3792 0.1557 0.6498 0.6645 0.2151 0.2913 0.5643 1.2721 0.9533 0.6621 1.4828 1.7795 4.3266 1.2043 1.2230 0.9131 1.5098 0.7299 0.9754 1.1375 1.6076 0.5501 0.7048 1.8075 2.0840 1.1076 1.1179 0.7976 3.8625 0.4995 1.4543 2.0255 0.8472 2.0923 0.8895 0.8502 0.4548 0.1803 1.3173 1.0575 0.8379 1.5506 1.3315 0.1930 2.9209 0.5103 3.9352 2.7859 0.2564 0.2805 0.6911 0.5938 0.2583 1.1645 0.7304 0.8114 0.5643 0.2913 3.2854 1.3006 0.6690 0.3890 0.2937 3.7181 0.9720 0.5388 0.3512 0.4627 0.6827 0.2338
dehydroascorbic acid 0.3781 0.5329 1.2579 0.8106 0.6808 0.7749 1.3299 0.7828 0.1684 0.9824 0.5289 0.4093 0.8418 0.2375 0.5113 0.6904 0.7415 2.9126 0.8180 0.7585 0.6020 5.5462 0.4070 0.1474 0.3940 1.2715 0.2540 0.3214 1.4466 0.3600 9.5619 0.5056 0.4138 1.2703 0.2993 0.5856 4.7124 0.2772 0.2523 0.2409 1.8860 0.5805 1.1303 0.2732 0.5793 0.3515 0.6689 0.4983 0.6230 4.0361 0.1672 0.3940 0.4081 0.3271 1.6122 0.2823 0.8095 0.7885 0.7942 0.1978 0.4677 0.1514 0.4246 0.4444 0.1763 0.2630 2.4817 0.9291 0.2109 1.3599 0.2557 0.3696 0.6502 0.4354 0.3883 0.2647 0.4490 0.4597 2.6609 0.1712 1.8599 6.6969 0.4223 0.2097 0.4444 5.4192 0.5238 0.3021 0.1995 0.5856 0.1922 0.7052
deoxypentitol 0.6200 0.9132 1.7388 1.1716 1.9443 0.8405 1.1057 0.9055 0.3665 0.7232 0.6704 0.9249 0.6728 0.5347 1.2254 1.2579 1.0451 1.4276 0.9501 1.2133 2.2206 0.3844 1.5008 0.7552 1.7160 1.5550 0.5565 0.8047 0.7000 0.8008 1.2322 1.6040 1.6263 1.6631 1.9554 1.1164 0.9923 0.8260 0.5827 0.8745 0.6631 0.7194 1.3180 1.4581 0.7988 1.0698 1.6263 1.0388 0.8905 0.7862 0.3461 1.1808 0.9748 0.4867 0.5555 1.3708 1.5274 0.3001 3.5783 0.6224 1.3558 0.7072 1.0238 0.2845 0.8338 0.7572 1.1697 0.8895 0.8289 0.9884 1.1076 0.9700 1.9821 0.7804 0.7431 0.3582 0.7310 1.2148 0.5885 0.5104 0.9874 0.3369 0.7121 0.6161 1.1197 1.0742 0.2618 0.7387 0.7363 0.8022 0.7271 1.0325
digalacturonic acid 0.3004 1.1668 0.4274 0.4621 0.3350 1.2476 0.2079 1.7328 1.2130 0.4736 2.4375 0.4159 0.7855 1.0743 14.8674 0.3466 0.9126 0.5660 0.7624 10.2235 0.1848 1.0743 0.5892 0.8433 0.4621 0.4274 1.3054 0.5429 2.2526 0.9126 0.4043 0.4043 0.5198 0.5660 0.3350 0.9126 0.5429 0.8433 0.2310 0.7740 0.4967 0.5429 0.3581 0.3466 0.4043 0.4390 0.5545 0.5198 0.5892 0.2657 0.2195 0.7047 1.0859 1.3978 0.5314 0.3235 1.0743 1.2592 0.3466 0.8780 4.1472 0.2310 0.6700 0.2541 0.5314 1.1899 0.8664 0.9126 0.4621 0.3928 0.4852 0.4159 0.6354 1.1783 0.6585 0.3235 0.7162 0.6585 0.4736 2.6801 0.3466 0.4505 0.8548 0.7162 0.4390 0.1155 0.6123 1.6635 1.1899 0.4390 0.4736 0.3928
digitoxose 0.4996 0.9947 0.9145 1.1046 0.9625 1.2158 0.9891 1.5644 0.3714 1.1766 0.5217 0.8520 0.4099 0.4825 1.6667 1.9409 0.3733 0.8577 1.2998 1.0168 10.8203 0.7244 1.4040 0.5842 4.1748 0.4964 0.6707 0.6316 2.4701 0.7048 0.7636 0.9404 0.3082 0.9310 0.9322 1.2486 0.7282 0.2368 3.4825 0.6076 0.4933 0.6853 2.2743 0.4251 2.3507 0.5937 0.7945 0.5507 0.7187 0.5716 0.3865 0.1408 0.9297 1.1331 0.8495 0.7017 0.7680 0.2400 0.2501 0.6303 2.3956 0.7592 0.5141 0.2021 0.5116 0.5842 0.6310 0.8223 0.6448 0.7156 0.5583 0.6291 1.3225 0.5065 0.7345 0.9379 0.6164 0.3133 0.4004 0.4996 2.6893 0.6985 0.6619 0.5109 1.2152 0.6726 0.6726 0.7042 0.5855 0.5773 0.4642 0.6859
dodecanoic acid, isopropanol ester NIST 0.9357 0.9247 0.4899 6.0933 0.3358 0.6660 0.1266 3.4127 6.0053 0.7871 0.8202 0.7101 0.5394 1.1889 0.9633 0.6275 1.2275 0.4128 0.7981 0.6165 0.9247 2.6641 0.6715 1.4752 0.6991 0.4183 2.0641 0.9963 2.1742 0.8862 0.3963 0.6825 0.5890 0.3743 0.6220 0.9853 0.5559 0.6055 1.4752 1.7119 0.6660 0.4844 0.7431 0.5064 0.8257 0.6000 1.0844 0.6440 0.8422 1.3321 0.5284 0.8422 1.0183 0.7156 1.0789 1.0128 0.9578 0.8532 0.5449 0.9302 0.4679 0.8752 0.9578 1.1174 0.5394 1.2660 1.4256 0.9192 0.4899 0.4569 0.6550 0.6936 0.4183 1.0073 1.1119 0.3798 0.8807 0.5394 1.3541 1.2935 1.0458 1.3431 0.8036 0.6936 2.0696 0.6936 0.4899 0.8532 0.9578 0.7486 0.3413 0.2477
enolpyruvate NIST 0.3537 0.7609 0.2670 1.1146 0.3404 0.2069 0.7142 1.4884 0.9544 0.4138 2.0424 0.2603 0.3804 0.4138 0.9611 0.3003 0.5206 0.3537 1.2615 0.3871 0.3938 0.6608 0.2136 0.7008 0.8476 0.4806 1.3149 0.1936 1.9289 1.1146 1.6753 0.5006 0.6474 0.5807 0.5206 1.6953 0.3471 1.4083 0.7742 1.1880 2.2493 1.3749 0.8009 2.1959 1.9623 0.4405 0.6808 0.8343 0.4539 0.9878 0.4071 1.9556 2.7632 0.4338 0.9277 2.6164 1.8755 1.9890 0.9478 3.1236 0.7142 1.6553 2.3227 0.2336 0.4672 1.7420 0.8610 1.3883 0.3204 0.9077 0.4205 0.9411 0.7475 0.4806 0.6207 0.1201 0.5206 0.6808 1.4083 2.0157 1.5818 0.3404 1.1480 0.5673 2.6297 0.9745 0.3938 1.2014 0.5273 0.4138 1.5618 2.3894
erythritol 7.5941 0.6140 0.9259 0.8802 1.8051 0.5666 0.8820 0.7917 0.3640 0.4243 0.4357 0.9299 0.3575 0.6959 0.6086 1.0205 0.7346 0.9906 0.6082 0.7771 0.8178 0.3959 0.9419 0.5105 1.1234 0.6968 0.3147 0.7402 0.6676 0.6181 1.2185 1.1536 1.0562 1.0713 1.4950 0.7163 0.7630 0.7622 0.6012 0.5082 0.6758 2.0760 1.1722 1.0533 0.6612 0.8475 0.9631 0.9034 0.5408 0.8473 0.4365 0.8726 0.8219 0.9804 1.3789 0.7101 0.9007 0.7286 6.8602 2.1600 2.7335 0.7761 0.8731 0.9553 0.6720 0.6594 0.7294 1.0424 0.9991 1.2113 0.6485 0.5267 1.7165 0.7068 0.7695 0.9978 0.8445 0.8811 0.7919 0.6715 0.8290 0.7269 0.6665 0.6369 0.9201 0.7167 0.9483 0.8930 0.7643 0.7504 0.5608 0.6117
erythronic acid 10.9521 1.1859 0.2048 0.9447 0.0826 0.3369 34.5409 0.1899 0.3204 0.7565 0.3881 0.4823 0.1123 0.2246 0.1206 0.0842 0.0396 1.6004 0.8258 0.5962 0.3782 0.1024 0.2477 0.1701 0.5417 0.3832 0.3353 0.0925 2.8920 0.4129 0.2593 0.2164 0.0611 0.6243 0.4245 0.4212 0.1173 0.5087 1.5212 0.0908 0.6656 0.0446 0.9976 0.4261 0.2114 0.0842 0.4625 2.2512 0.3617 1.8664 0.2742 1.3560 0.3023 0.7300 0.2659 0.2791 0.2081 0.2411 4.7997 1.6153 0.2890 0.1751 0.8225 0.4674 0.2444 0.1833 0.2742 0.4608 0.3006 0.6607 0.5698 0.0908 0.9646 0.3848 0.0941 0.2048 0.2180 0.4294 0.3617 0.1503 0.3452 0.1090 0.2065 0.4360 0.2444 1.1314 0.2527 0.2263 0.0875 0.2577 0.0495 0.0743
erythronic acid lactone 0.4743 0.6049 0.5155 2.1101 0.2887 0.4330 0.9898 0.9417 1.7046 1.0929 4.2890 0.3918 0.6323 2.3782 2.1926 0.5018 0.6736 3.2717 3.3611 0.3299 0.3230 2.7081 0.7355 1.2097 1.0585 2.4469 1.2441 1.8902 2.0070 0.4605 5.4575 0.4880 0.2956 0.5842 1.2510 1.0516 0.9073 0.5980 0.2818 0.8867 1.9864 0.2337 0.3299 0.4193 1.8146 0.3918 0.5018 1.6359 0.6530 1.2647 0.1925 1.0104 0.5774 0.3574 0.2406 0.4674 0.7011 0.6530 0.7836 0.8386 0.4468 1.3953 0.8179 0.2406 1.7046 0.7355 0.8317 0.8660 0.2337 0.3368 0.2749 0.6461 0.2956 1.6221 0.2956 0.3024 0.7423 0.5430 0.6942 0.9210 0.9485 1.4365 0.7217 0.9417 0.5499 1.6565 0.5499 0.6942 0.5842 0.7904 0.5224 0.5430
erythrose 2.6969 0.2068 0.6370 2.1509 0.3805 0.4302 4.6244 0.7859 1.6297 3.8964 1.1582 0.8355 0.3805 1.4808 0.8604 0.5460 1.7207 0.6287 1.1085 0.8604 0.4136 2.7713 1.7124 0.9844 2.9699 0.2234 1.4312 3.8633 1.4808 0.4136 0.5046 0.5874 0.2978 1.6711 0.2813 0.4798 0.2316 2.5066 0.5377 0.7363 0.6287 0.7363 0.8273 0.4054 0.7114 0.7528 0.5708 0.5046 0.2151 2.3908 0.5874 0.7942 0.6122 0.3971 1.0424 0.4964 0.8355 0.4964 3.6979 0.2895 1.4560 0.4302 0.6287 0.6784 0.7776 0.8190 1.5056 0.5874 0.5708 0.5129 0.3226 0.6453 0.4798 1.2409 0.5543 0.7280 0.4798 0.6039 0.7363 0.4881 2.2998 0.4302 0.9679 0.1572 0.3805 0.6287 0.6535 0.4384 0.4633 1.5304 0.5460 1.1499
ethanolamine 0.5562 1.5895 1.4412 0.7474 0.6734 0.2716 0.9876 0.3167 0.7369 0.7662 1.0355 1.2160 0.6426 1.5343 1.0734 1.0818 0.7343 0.5834 1.2272 0.4333 0.9149 0.4094 1.7846 1.7989 0.3856 0.7422 1.8945 0.4422 1.9267 1.2418 1.5169 1.4253 1.0101 1.3063 1.3172 1.3108 1.3994 0.9605 0.3042 1.4194 0.9726 0.0748 0.8513 0.9278 1.5984 1.4176 1.3652 1.4584 1.3427 0.9338 0.7984 0.7171 1.0454 0.6854 0.0858 0.0827 0.9082 1.5273 0.6047 1.5996 0.7310 1.5652 1.2429 1.2802 0.9866 1.2584 0.5625 0.4668 1.4748 1.0131 1.1123 0.7010 0.6287 1.4747 0.4226 1.5332 0.1077 1.4889 0.7947 1.0244 0.9881 1.4038 0.6615 0.8939 0.0826 1.5381 1.4720 1.1927 1.1409 0.7334 1.0486 0.8182
ferulic acid 1.1745 0.7898 0.3308 0.2898 1.4797 1.4258 2.7644 0.5385 0.2744 0.3436 1.2386 0.3847 0.3026 0.4436 0.3077 1.4822 0.3590 0.1539 0.1257 0.2231 2.2361 0.5565 1.7438 1.2437 0.4975 1.3694 0.3334 0.1128 0.4513 0.0949 2.8106 2.6029 2.4336 2.2490 0.2231 0.2128 1.0899 0.3795 1.3899 0.2923 2.1977 0.3795 0.6001 1.8694 1.6002 1.5284 0.5180 0.1949 0.3616 2.3028 0.1077 0.3847 2.9003 0.4693 0.3308 2.2438 0.2334 1.8566 0.2487 0.1923 2.4541 0.3513 0.2077 1.7515 0.2077 0.1410 0.5026 0.3205 2.1131 3.1132 1.4950 0.1513 1.9566 0.5026 0.3154 1.5438 0.4308 2.3541 0.3590 0.5206 1.6438 1.8105 1.0745 1.2617 0.8309 3.2696 1.1899 0.4872 0.4821 0.2795 1.4822 0.1205
fructose 0.6064 0.9542 11.4893 0.3576 1.3397 3.9641 0.0401 1.6997 0.1500 0.0850 0.3303 5.4768 1.2300 3.0396 1.0093 0.1982 0.9286 0.2951 1.7372 0.7180 0.2122 2.2712 0.1534 0.2645 1.5352 0.4480 0.0508 0.2165 1.6118 0.0764 0.8008 0.9452 0.0622 2.6301 0.5434 0.4433 0.0346 0.0864 0.9691 0.6154 1.5663 1.1619 1.6531 0.1196 0.0520 0.0178 0.4354 0.1363 0.1679 0.3656 0.1159 0.0610 0.4273 0.3779 0.3910 0.4708 0.6735 0.3899 1.9917 0.4952 0.2317 0.2049 0.3590 0.2070 1.2324 0.3169 1.3189 0.4553 0.7417 1.7210 0.2443 0.0663 0.4311 0.2222 0.5935 0.1007 0.5510 0.1386 5.6114 0.1994 5.6240 0.1215 0.1733 0.0776 0.6564 0.1821 0.0942 0.3298 0.0957 0.1047 0.1818 8.7223
fucose 0.3093 0.6042 0.8009 0.8362 1.5839 0.6930 1.9296 0.6992 0.4169 0.7137 1.4676 0.6383 0.6794 0.8443 1.9465 1.5854 0.6261 1.0334 0.2854 1.2028 1.2117 0.4614 1.0638 1.2018 1.5411 1.4682 1.3663 0.7985 0.5699 1.0508 0.9582 0.8741 1.1009 1.4099 0.9761 1.0769 0.9471 1.5055 0.6197 0.9020 0.7197 0.7756 1.4882 1.4000 1.0929 1.6637 2.0792 0.9230 0.5239 0.8080 0.3973 0.8862 0.6588 1.2813 0.5778 0.5871 0.7499 1.5946 0.5832 0.5181 1.1560 0.5478 1.8250 0.4905 0.9497 1.1761 1.1091 1.1852 1.0569 1.1856 1.6639 0.7863 0.4888 0.9880 0.9634 1.3414 1.0490 1.3285 0.6262 0.7736 0.8930 0.7844 1.3001 0.9722 1.2664 1.0789 0.8952 1.0842 0.9480 0.8287 1.0972 0.8519
fumaric acid 0.4633 2.1549 0.3604 1.0370 0.7134 0.7391 0.5001 2.9161 1.6622 1.7394 2.5962 0.4781 1.7173 0.8421 1.7872 0.6840 0.7649 0.5847 1.9085 1.3753 0.7759 1.2540 0.9377 1.4673 0.6399 0.5773 1.3790 1.9674 2.0078 0.7465 0.3641 0.5847 0.4854 0.5369 1.1768 0.8826 0.4045 0.5295 0.5737 1.6107 0.5369 1.0701 0.8348 0.5590 0.7833 0.4008 1.3937 0.4339 0.8384 1.7798 0.4560 1.4378 0.7722 0.9561 1.0848 0.6656 1.2650 0.4817 0.3199 1.0113 1.0370 0.6472 0.4413 0.9083 0.4082 1.5187 1.4857 2.0667 0.4854 0.4523 0.9966 0.5884 0.6766 2.7874 0.9230 4.0341 0.7686 0.5921 0.5369 1.1804 0.2832 0.5994 1.2944 1.1216 1.3018 0.5773 0.7097 0.6399 0.4119 0.5516 0.2721 0.6950
furoylglycine NIST 5.2223 0.3417 0.1765 0.8124 0.4602 0.8989 0.1117 1.9549 0.5808 6.7437 9.3172 0.0395 0.3246 0.7205 0.4482 0.0651 4.4729 0.7841 1.3061 0.2151 2.3778 0.1066 0.0416 0.0328 4.6571 0.2643 14.1596 0.0423 0.5380 0.1385 0.3523 0.1586 0.1199 0.3603 0.1040 0.1476 0.0556 0.3064 2.0574 0.5565 0.0814 0.1170 0.3283 0.2801 0.0937 0.0197 0.3334 0.0709 0.2329 1.3217 0.0515 0.3745 2.0045 0.1028 0.1724 0.0324 0.9116 0.1000 0.8038 0.1830 0.1779 0.1134 0.0557 0.6440 0.1107 0.2933 0.7296 0.1217 0.4765 0.8070 0.0543 0.0415 0.0518 0.1198 4.5002 0.0688 4.2607 0.2166 0.2422 0.1424 0.9925 0.9048 1.8722 0.0490 0.8271 0.1496 0.1045 1.2099 0.1711 0.2764 0.0918 2.9340
galactinol 0.7652 1.4114 1.3011 1.2203 1.0805 0.7313 0.4447 0.8677 0.5090 0.9094 0.8859 0.5020 0.8086 0.7061 0.8034 2.8949 2.2530 1.0709 1.0423 1.6963 0.8112 1.8396 0.5420 5.2999 1.8960 1.3462 1.6355 0.6080 1.7041 1.0605 0.7591 1.0310 0.7800 1.0692 1.2281 1.3541 0.6688 1.0874 2.1271 0.5428 0.7496 0.6071 0.9849 1.1039 0.4430 0.7313 1.3211 0.7687 1.2438 0.4404 1.1204 1.1265 0.9736 1.3315 0.7739 0.5481 0.8772 0.8547 0.2927 0.2962 1.6589 0.7548 0.5142 0.6297 0.7252 0.7096 0.6705 1.1586 0.6314 0.6332 0.5177 0.9815 0.7139 0.7869 0.7635 0.6045 0.7965 1.1161 1.6320 1.4574 0.9684 0.4933 0.7886 0.2632 0.8486 0.8234 0.9945 0.6132 0.5463 1.3853 0.6340 0.3023
galactonic acid 0.3250 1.0798 0.5238 0.7792 3.8302 0.5962 2.6981 1.2895 0.2780 0.6695 0.5009 0.2576 0.1138 0.1329 0.1752 3.6638 0.2677 4.1390 0.2783 2.6483 0.1266 0.2793 0.2517 1.0155 0.3818 0.3702 0.2338 1.2622 0.3395 0.2113 0.2467 2.3749 1.8665 0.5943 0.1649 0.1699 1.7455 0.1282 0.1896 1.0024 4.0963 1.2277 0.4003 0.4169 1.8759 1.5368 1.2328 1.1278 2.6489 0.1790 0.1664 0.2953 2.2433 0.6284 2.5699 0.2100 1.8368 2.3458 0.4727 1.6011 1.1848 0.1620 0.4880 0.4604 0.2012 1.6315 0.2247 0.6551 0.1389 2.2173 2.2815 1.0187 0.8284 0.0990 1.3255 0.1536 0.7689 3.0238 0.1044 0.4147 0.1580 0.2147 0.2439 1.1563 0.2410 1.4901 1.8270 0.1981 0.2865 1.6114 0.2529 2.6241
galacturonic acid 0.3571 0.6475 0.3575 0.2868 2.1202 0.1966 1.3728 1.3867 41.1164 0.2553 0.4394 0.2313 0.1614 0.3316 0.3298 1.9135 0.6956 1.3321 0.3538 0.8182 0.9935 0.4343 0.4861 0.9209 0.4010 0.9112 0.3187 0.9639 0.2438 0.1693 0.7049 0.5365 0.8275 0.2461 1.6656 0.3663 0.6684 0.2479 0.1989 0.3247 0.6563 0.5240 0.7960 0.4574 0.5874 0.1919 0.3598 0.5083 0.5615 0.4473 0.0888 0.3330 0.6489 0.3289 0.9283 0.2789 0.7498 0.0735 0.3080 0.0934 0.7118 0.3765 0.0796 0.2012 0.5162 0.4528 0.3575 1.3201 0.5213 0.4861 0.7895 0.6605 1.6299 0.2128 0.1628 0.2923 0.2382 1.1337 0.4283 0.0814 0.2923 0.8002 0.2840 0.6184 0.9311 0.6078 0.3210 0.2683 0.3390 0.6688 0.1929 0.7692
glucoheptulose 0.9542 0.8976 0.8394 1.1904 1.0707 2.9080 1.5915 2.0443 0.6599 1.1548 3.3398 0.9090 0.4739 0.6130 0.7747 1.2211 1.7613 0.7440 1.1144 2.1931 0.9009 0.5952 1.6271 0.5046 1.7484 0.8054 0.6340 1.9198 1.3861 0.7440 0.9656 0.8443 1.2890 0.8329 1.3942 0.7327 1.3796 0.9057 0.5467 0.4221 1.1241 0.6566 1.5171 0.5580 0.7812 0.5176 1.5413 0.9575 0.6033 0.4804 0.4674 1.2211 1.1063 0.7634 0.8491 0.6777 1.5656 1.9036 0.3833 0.5822 1.1192 0.5240 0.9866 0.6437 0.8604 0.9769 1.3748 0.9510 0.4092 0.9639 0.9850 0.5208 2.1123 0.7844 0.5224 1.0206 0.4755 1.3521 0.4901 0.1116 0.7682 1.2826 0.2992 0.6761 0.4787 1.9667 0.3396 0.6550 0.4658 1.2163 1.3181 0.4593
gluconic acid 0.5772 0.8532 0.1942 0.2040 2.9973 0.1352 2.2887 1.3003 0.0962 0.1307 0.4212 0.1095 0.1144 0.4761 0.0538 2.8529 1.1603 3.5134 0.0471 0.5878 1.5992 0.4522 0.1975 0.7858 0.2097 3.1066 0.1075 0.9880 0.0883 0.9703 2.1755 1.9695 1.4505 0.3035 4.1968 0.2672 1.3583 0.2190 0.2414 0.7754 2.3606 1.7638 1.1966 2.6575 1.4519 0.2655 0.2467 1.4640 2.1020 1.1537 0.0874 0.2444 1.7286 0.3020 1.9976 0.1891 1.4430 1.8436 0.6004 1.2353 0.3820 1.5490 0.1956 0.2402 1.7766 1.3092 0.1967 0.1573 0.3376 1.7333 1.7490 0.7959 0.6426 0.1551 1.1127 0.3402 0.1683 2.6268 1.1448 0.7329 0.1849 1.2167 0.2391 0.9072 2.1363 1.1758 0.2792 0.8997 0.2283 1.2512 0.1863 2.0401
gluconic acid lactone 0.7176 1.3135 0.5554 0.4416 2.0402 0.4450 1.1986 1.8802 0.1588 0.2276 0.5813 2.0199 2.1145 0.9215 0.2388 1.5907 1.5265 2.1438 0.1352 0.7920 2.1247 0.8280 0.2929 0.7841 0.4225 2.3117 0.4844 1.2448 0.2050 1.1739 1.0961 1.9422 1.7394 0.5227 2.2891 0.4810 0.7672 0.3842 0.4315 1.0578 1.3169 1.0195 1.2088 1.5884 1.4893 0.5013 0.4495 0.6962 1.0454 1.3913 0.1724 0.4168 1.9928 0.5531 1.8667 0.3571 1.5512 1.9872 0.7469 0.3875 0.5835 0.9328 0.3853 0.4146 1.1288 1.5129 0.3289 0.3233 0.5024 1.9602 1.5850 0.1712 1.9422 0.4258 1.2662 0.5712 0.3808 2.4739 1.3372 0.6556 0.3075 1.3485 0.4405 1.1446 1.1682 1.0815 0.4844 1.0285 0.3402 2.0221 0.2963 1.0916
glucose 0.1445 0.2125 0.4141 0.3652 0.5275 0.2472 0.3524 3.3876 19.8067 0.1541 0.1471 0.3865 0.1205 0.1522 0.1820 0.5208 0.3240 0.5507 0.1412 4.7271 0.4693 0.1835 0.3449 0.2628 0.2367 0.3184 0.4292 17.7254 0.1560 0.3120 0.6322 2.6444 0.3635 0.2412 0.9194 0.2698 0.2662 0.3780 0.3689 0.2721 1.7499 0.9790 0.3294 0.3023 0.3673 0.5189 1.5380 0.3196 0.3243 0.2039 0.2972 0.3573 0.4208 0.4037 0.4145 0.4934 0.3807 0.4281 0.4176 0.1315 0.4661 0.1935 0.2191 0.5295 0.2106 0.4544 0.2301 0.2400 6.6024 2.4865 0.3199 0.2355 1.0320 0.2042 1.4273 0.2921 1.5464 0.9262 0.2126 0.1945 0.2988 0.3053 0.2658 0.2689 0.3267 0.3531 0.9206 0.2189 0.2801 0.2419 0.1986 0.2628
glutamic acid 0.5716 0.2665 1.7535 0.8381 1.1703 0.6643 1.0003 0.8034 0.6566 0.7261 1.7226 0.4558 0.3746 0.8227 0.8574 1.1085 2.9469 0.9154 0.2974 0.7493 0.7223 0.3669 2.4719 0.5291 1.4020 0.7184 0.7300 0.5253 0.5446 1.3170 0.5484 1.0428 1.3016 1.2012 2.3715 0.7029 0.3399 0.9579 0.7029 0.4403 0.1931 0.6102 1.3827 0.5562 1.4677 1.7689 0.4287 0.4866 0.9385 1.4136 0.9231 0.8227 0.7300 0.7107 1.6144 1.7573 1.0390 1.1432 0.2974 0.2549 3.7194 0.4017 0.4635 1.2514 0.3206 0.7995 1.5140 2.1590 1.4291 0.5678 2.1243 0.6914 0.7956 0.3399 0.7223 2.1359 0.5793 0.7995 0.2279 0.6489 0.6373 5.0789 0.5948 0.3553 0.2974 0.4751 4.0825 0.3746 0.6489 0.3708 0.8767 0.3399
glutamine 0.9456 1.3497 0.5083 0.1927 0.9543 0.5458 1.6760 0.4624 0.3304 1.0213 0.3358 0.5994 0.5667 0.6611 0.2662 2.1059 0.4224 1.4794 0.2227 0.1317 2.0249 0.1653 0.8709 0.7160 0.3127 0.7436 0.1771 0.4431 0.2042 1.6808 1.2806 0.6505 1.5867 0.6863 2.7590 0.4127 1.5028 1.0209 0.9253 0.5230 1.5190 2.1755 2.0093 0.8251 1.8897 1.0533 0.8718 1.5371 2.5606 2.0120 0.7123 0.2688 1.9330 0.3772 0.7024 0.7213 1.2076 1.8603 1.2224 0.8180 0.3926 1.3737 0.6688 0.8371 2.8684 1.0398 0.2305 1.0609 1.1443 2.0901 1.0773 0.6301 0.9066 0.3779 0.8154 0.7956 0.3076 1.8886 0.6238 0.4325 0.6395 0.9941 0.3296 1.0833 1.0630 2.1721 0.5391 2.1018 0.8615 0.9513 0.3226 1.6396
glutaric acid 0.3971 0.7220 0.5505 1.1733 0.4242 0.3971 1.3944 4.2464 0.7220 2.2293 0.6137 1.1462 0.8078 0.7491 0.5009 3.7410 0.6498 0.6589 0.9025 1.0154 1.8502 0.3069 0.9928 1.0515 0.5235 0.9296 1.0830 1.8998 0.6363 1.2816 0.6363 0.9161 0.5370 0.6995 2.0533 0.5505 0.6408 1.0515 0.4738 1.5027 0.8123 0.9567 1.0289 1.9811 0.6182 0.7311 1.5659 0.6859 1.4847 0.4152 0.6679 0.7040 0.5776 1.2545 1.4937 0.8664 0.9251 0.7311 0.6453 1.1778 0.7626 0.9477 0.8078 2.0849 1.4215 0.7717 0.8529 2.4368 1.0740 0.7536 1.0018 0.7040 1.1778 0.6453 1.1101 1.1552 0.7175 0.9702 0.7672 0.7852 0.9928 0.7717 0.4016 1.3267 0.5235 1.0605 0.7220 0.5912 0.6318 0.9116 0.4829 0.6543
glycerol 0.1005 1.5445 0.4164 0.4923 0.6336 0.6084 10.5558 0.8445 0.5480 0.7154 0.5723 0.4157 0.7746 0.4741 0.6559 0.2522 0.7632 0.3474 0.5591 0.4310 0.4867 0.3582 0.8079 18.9282 0.3096 0.5579 2.0435 8.2981 1.0741 0.1785 0.2291 0.8779 0.4020 0.3520 0.3095 0.8130 0.4332 0.3924 0.3751 1.3402 0.7003 0.2262 0.2988 0.6131 0.5893 0.2946 0.4120 1.0506 0.2080 0.3010 0.1404 1.4645 0.4936 0.4825 0.4836 0.2495 0.6172 0.7619 0.5003 1.0914 0.4232 0.7171 0.5355 0.3872 0.4231 1.1354 0.8601 1.0279 0.2862 0.4116 0.3952 1.1697 1.4466 1.4015 0.3546 0.4751 0.6037 0.5285 0.8750 1.6119 0.3430 0.5151 0.7492 0.1353 0.5703 0.4945 0.4773 0.6679 0.5795 0.4719 0.2037 0.4723
glycerol-3-galactoside 0.6503 0.9941 2.2045 1.4391 1.1752 0.5278 0.3288 1.1192 0.7113 0.7473 0.7354 0.5981 0.9588 0.8912 1.0562 1.3558 1.5643 0.9315 0.4914 3.0501 1.1434 0.3588 0.0843 0.0412 0.1136 2.1231 0.3795 0.8623 2.1265 0.7826 1.8229 0.6483 0.5079 1.9794 1.7837 0.5734 0.3800 0.9103 0.7779 0.2965 0.7288 1.4747 1.3554 0.8743 0.3424 0.7916 1.3136 0.9393 2.0806 1.7740 1.1014 1.6150 1.4213 1.1208 1.5176 0.7193 1.3585 0.7900 0.5603 0.1580 0.5089 1.0732 0.1593 1.0443 0.4051 0.3058 0.5105 1.8488 1.1584 0.8986 0.3015 1.7387 0.4790 1.1204 1.2388 0.6066 1.3331 0.7308 2.4932 0.7116 2.9060 0.7417 1.1210 0.1652 1.2659 0.9612 1.1216 1.4448 0.8269 0.8151 0.5844 0.1166
glycerol-alpha-phosphate 0.9022 0.8156 0.8996 1.5002 0.6604 0.8933 0.6693 0.8831 0.7953 1.1452 0.3576 0.8487 0.7393 1.1706 1.5231 0.4963 1.3004 0.8233 0.9212 1.7000 1.6338 0.9811 0.4594 1.6173 0.8551 1.2241 0.4886 1.3335 1.1223 0.2876 0.5268 1.8043 0.6960 0.9849 1.3475 0.8551 0.9887 0.9492 0.5726 0.4390 1.8578 0.3117 1.0103 1.1108 0.3105 0.0725 1.2432 0.9581 0.5166 0.5382 0.5790 1.0459 1.5715 1.4213 0.2405 1.0090 1.1719 0.4886 0.8525 1.1617 0.9314 0.3703 1.1325 1.9468 0.2647 1.0905 0.6884 2.6543 1.0625 0.9391 0.1972 0.0763 6.3622 1.1656 0.5230 1.1770 0.8385 0.4110 0.5166 0.7622 1.4086 0.7991 1.0396 1.0498 0.9429 0.9671 1.2241 1.0561 1.2126 1.0714 0.6426 1.7929
glycine 0.4488 0.8636 0.3497 0.4433 0.6070 1.1479 1.1378 0.6005 0.2436 0.5193 0.3923 1.9902 3.0044 1.0553 0.6782 0.5936 0.8472 1.3843 0.4044 0.1498 1.3813 0.7597 0.5974 0.3602 0.3135 0.9097 0.4815 0.2748 0.8069 0.7307 0.6010 0.3025 0.8189 1.1666 0.3391 1.0405 0.5027 0.6609 2.8368 1.5969 1.2215 1.7846 2.6498 0.5806 1.1116 0.8954 0.5891 1.6180 1.5063 1.7942 0.9022 0.3765 1.1145 1.8906 0.1819 2.1204 0.5747 1.0620 1.8467 0.4433 0.9038 1.1507 0.8419 1.4724 1.2392 2.2549 2.2869 0.5732 1.2732 1.5873 1.1714 0.9930 0.3799 1.7706 0.6382 1.2231 0.8129 0.7626 1.7096 2.0643 1.5034 0.6420 0.6002 0.8571 0.7251 0.6961 0.7869 1.2208 0.4727 0.8132 0.4094 0.5570
glycocyamine 0.3684 1.4821 1.0201 0.2925 0.4822 0.7323 1.5725 0.0778 0.0966 0.3841 0.1867 0.2221 0.6332 0.2989 0.1206 0.6797 0.2688 1.4642 0.2027 0.6416 0.6228 0.3109 1.3837 0.8728 0.6154 0.9709 0.6895 0.4942 0.5038 0.3094 1.6614 0.8412 3.7484 1.5279 1.1130 0.9666 0.7040 0.3884 0.8999 0.9835 1.1988 1.5854 1.7226 1.4726 0.7098 0.8488 1.0100 2.0554 0.6231 0.8879 0.5865 0.1608 0.7624 0.8513 0.5760 0.6526 0.8510 0.5662 0.3644 1.7294 1.4769 0.6978 0.7015 1.2025 1.5196 0.8790 0.9832 1.4950 1.7829 0.5837 0.9177 0.4170 2.5484 1.0940 0.9762 1.7906 1.1862 0.4087 1.1539 0.9952 1.0995 2.5121 1.0260 0.6145 4.4782 1.3320 1.1124 0.5899 2.3900 3.0411 0.7513 0.1928
glycolic acid 0.9229 0.7743 0.3282 0.8309 0.3121 0.5277 0.7907 0.2446 0.7907 0.8766 2.0267 1.2206 1.1084 0.7421 1.1067 1.1269 1.4494 0.6302 1.0249 0.4525 1.3846 0.7521 1.4477 0.8635 0.4545 0.9747 1.4630 0.1442 0.7931 1.4838 0.8435 0.5822 1.6914 1.0343 0.7268 0.9808 0.8869 0.7187 1.2682 1.4036 0.6536 3.0666 1.5573 0.6926 1.1564 1.0654 1.3836 2.1807 1.4837 1.0577 0.1196 0.8541 0.9792 1.1457 0.7579 1.1574 0.9113 1.0827 0.6641 0.4497 1.3705 1.0980 0.6804 0.8662 0.9204 0.9846 2.1437 1.8448 1.6200 1.1699 0.7091 0.6361 0.5385 0.9923 0.8805 1.4122 0.9114 0.7027 0.8373 1.1785 1.1069 1.0022 0.7671 0.5204 1.5033 0.9363 0.9911 0.9283 0.9550 0.6325 0.7204 0.8352
guanine 0.1638 1.7645 0.8785 1.1614 2.1740 0.3946 1.1391 0.5807 0.9604 0.2978 1.4444 1.2285 0.4542 0.8190 0.8413 1.1019 0.1936 0.2755 0.5509 0.5286 0.3425 0.4244 2.9930 0.7966 0.8711 0.2606 0.6626 0.1936 1.1019 0.5807 2.0995 0.8413 2.8813 1.2657 0.4095 0.9232 1.0200 1.0274 0.2829 1.2880 1.0572 0.6031 0.8115 4.0204 0.6924 2.6654 1.5412 1.5560 0.7147 0.6477 0.2755 0.8487 0.8711 0.4839 0.2457 0.8041 0.6403 1.1763 0.4988 0.8487 1.5039 1.0125 2.0995 0.9977 0.8562 1.2657 0.7817 1.2806 0.7073 1.8836 0.5509 0.4765 1.6826 0.9679 0.4393 2.0251 0.3797 1.1987 0.1638 1.8315 0.2978 1.0647 1.3327 0.6403 0.2085 1.7124 0.9530 1.4295 1.2210 1.3252 1.1838 0.3053
heptadecanoic acid 0.7412 0.5948 0.4802 1.0733 7.0135 0.4534 0.9687 1.8128 2.3206 1.1151 2.5841 0.9361 0.6885 1.8672 1.4849 0.5864 0.8056 0.5454 1.7375 2.6853 1.7626 0.9068 0.3672 1.2925 0.5822 0.6717 2.7003 0.9277 4.3584 0.6843 0.3698 0.6609 0.6960 0.3338 0.3681 0.5362 0.4952 0.6483 0.6801 0.9001 3.6230 0.5697 0.5279 0.6107 0.3890 0.2995 1.2130 0.3037 0.8926 0.4969 0.4275 0.6968 0.7111 0.8265 0.5672 0.4860 0.6617 0.7487 0.2409 0.6333 0.1882 0.5053 0.3890 1.9960 0.3497 1.2941 1.4480 1.3326 0.4568 0.4367 0.8273 0.8098 0.7403 0.6073 0.7144 0.3388 1.8337 0.5488 0.8215 2.2528 0.0878 1.7735 0.6324 0.3815 0.6533 0.6065 2.0386 0.4827 0.4885 0.5262 0.6600 0.4158
hexitol 1.2812 1.0569 1.5810 1.5568 0.9281 2.0876 2.2398 1.1774 0.9206 0.6595 1.1961 1.2995 0.4533 0.5650 0.9298 0.7451 0.9789 0.9208 0.9442 2.8500 0.7394 1.8270 3.7659 0.4577 2.1586 0.3258 0.5443 0.4812 1.6616 0.5919 0.7076 0.6732 1.2521 1.1346 1.8346 0.8555 0.7106 0.7900 0.7914 0.4662 2.1465 1.5072 0.7978 0.7886 1.6193 0.9536 1.3755 0.7483 0.4400 0.9178 0.5377 0.3726 0.5074 0.8290 0.5146 1.1321 0.9531 0.8101 0.9601 0.2876 1.4889 0.2593 0.6666 0.6840 0.9679 1.2449 0.4718 0.4976 0.8714 0.7062 0.4037 1.2274 0.3018 1.0318 1.4083 0.5346 1.4393 0.8968 0.4816 0.8242 1.7492 0.4090 0.5875 0.4794 0.3623 1.1011 1.2354 0.4454 0.7739 0.8827 0.3521 2.8744
hexonic acid 0.5876 0.7986 0.9548 0.7596 9.2314 0.5262 1.0739 1.3518 25.6275 0.6592 0.6871 0.3459 0.6387 0.3747 0.4342 0.3868 0.7373 1.4197 0.8005 0.9335 0.4026 0.1897 1.0041 0.4667 0.7503 0.5922 0.2510 0.5179 0.5746 0.3598 0.7447 0.6127 0.9363 0.6871 0.6248 0.4546 0.5913 0.7391 0.0818 0.4788 0.5904 0.4584 1.0432 0.4100 0.4463 0.5365 0.5653 0.8070 0.4240 0.2864 0.2185 0.5420 0.8963 1.0915 0.8423 0.5504 0.8089 0.4109 0.4667 0.3598 0.7670 0.1423 0.6601 0.1013 0.4965 0.5021 0.6378 1.0395 0.6397 0.7057 0.7726 0.4612 2.5577 0.2529 0.4844 0.5978 0.4584 0.5988 0.6146 0.4872 0.7550 0.4863 0.5904 0.4119 0.7903 0.7894 0.8544 0.2296 0.7001 1.0739 0.3431 0.8544
hexose 0.6637 0.7353 2.9067 1.0137 1.5858 2.4847 0.9469 0.8741 0.1802 0.6083 0.4918 1.1603 0.8160 0.7558 1.1607 1.0473 0.9207 1.2327 1.0700 1.1778 1.0927 2.7387 0.8954 0.3609 1.4706 1.4488 0.4399 0.6301 0.7218 0.6515 1.0220 8.5485 0.7689 2.1648 1.1939 0.8627 1.1660 0.8103 0.5267 0.5332 0.6716 0.8596 1.4688 0.7955 0.2941 0.7335 0.9958 0.6358 0.6554 0.6349 0.3639 0.7820 0.9138 0.7981 1.8445 0.6148 0.9884 0.4137 1.1154 0.3801 1.1865 0.5804 0.6834 0.6380 0.6179 0.5690 1.6272 1.3580 0.7532 1.2860 0.7078 0.4159 1.3113 0.6886 0.5551 0.7043 0.6061 0.7444 1.2834 0.4372 1.2589 0.7209 0.7087 0.4425 0.8540 0.6166 0.8723 0.7318 0.6079 0.8435 0.5725 1.1773
hexuronic acid 0.9027 0.5337 1.3492 1.6314 0.7029 1.4506 0.5235 2.3187 2.5201 0.8690 0.6753 2.1337 0.4561 0.4079 1.0873 0.6067 1.2282 0.5635 0.8204 5.1836 1.1502 0.5042 1.9802 0.7067 4.8554 0.5505 1.9354 1.0283 0.9857 0.7703 1.6662 0.1686 0.7005 0.8860 0.5792 0.8767 0.7237 0.7535 0.6391 0.4956 0.5536 0.4718 1.0994 0.4968 0.5609 1.0967 2.1072 0.5444 0.4889 0.4556 0.3843 1.4655 1.2065 1.0604 1.2245 1.3421 0.8618 0.8650 0.4703 0.1607 1.0705 0.4041 1.2600 0.9757 0.4379 0.6845 1.0109 0.0976 1.1001 0.7105 0.7328 1.1917 0.7879 0.9038 0.7789 0.8922 0.8926 0.7811 0.9155 0.7087 1.1440 0.8846 1.2080 0.5447 1.4802 0.8571 1.1859 0.4259 1.1293 0.9163 0.6581 0.3920
histidine 0.2879 0.2161 0.9677 0.0886 0.0417 0.5354 0.1284 0.1028 0.0960 0.0233 0.0400 0.6308 0.8626 0.6280 0.2599 0.8533 0.0495 0.1034 0.0114 0.0065 0.4879 0.0341 1.0230 0.3106 0.0124 0.0301 0.0423 0.3967 0.0438 2.0898 0.5190 0.3596 2.4906 1.5932 1.0142 0.9947 1.0579 0.4714 4.0469 0.1228 1.3114 1.1234 2.3678 0.6324 1.1766 7.5646 2.9652 0.8044 2.5780 1.4175 3.2411 0.0363 2.0846 1.5049 0.1504 3.3124 0.7025 2.0838 0.5779 0.0637 0.3548 0.7056 1.6045 3.1441 1.1896 0.9638 0.1826 0.1935 2.8695 1.8645 0.6376 0.1238 0.3992 1.2147 0.2887 1.5599 0.7725 0.8071 0.0666 0.1100 1.5103 0.8928 0.1477 0.5803 0.3288 2.4138 2.0991 4.5707 0.3845 0.0547 0.8672 0.3237
hydroxylamine 0.6711 1.1627 0.2753 1.5936 0.3917 0.5968 0.5551 1.3944 3.6671 1.0278 4.4135 0.5080 1.2719 1.7903 3.9211 0.7824 0.9907 0.7966 4.5593 1.3671 0.2014 1.9052 0.3363 0.5608 0.4027 0.9196 3.1118 0.6260 3.0212 0.3454 0.5716 0.3706 0.6280 0.4404 0.3549 1.2953 0.1933 0.7876 0.8106 1.8931 0.7830 0.7878 0.5401 0.5348 0.6435 0.2617 0.6339 0.6865 1.2404 0.1409 0.5795 1.1160 0.8853 0.8573 0.4098 0.4695 0.3777 0.7491 0.5655 1.5109 0.7275 1.0534 0.7968 0.3576 0.7093 0.4534 2.0086 1.2869 0.4644 0.5911 0.8033 0.5419 0.3251 2.5946 0.7352 0.2887 0.9830 0.4571 1.4865 3.2368 0.3360 0.1777 0.8628 0.8341 0.9692 0.8518 0.5688 1.2843 0.5667 0.4491 0.2869 0.6262
hydroxyproline dipeptide NIST 0.3919 1.0049 1.9200 0.0227 1.8486 0.4547 1.3087 0.1145 0.0086 0.0547 0.0269 0.2378 0.1536 0.1289 0.4817 1.8071 2.0163 3.0532 0.1287 2.5710 1.4254 0.1674 0.3034 0.4789 2.1207 3.0254 0.2583 1.2297 0.1319 0.9907 0.9486 1.4747 2.4973 0.3169 0.1703 0.1462 5.8896 1.0852 0.2378 0.2058 1.5695 0.9013 1.0147 1.9865 0.2854 0.6436 1.1804 1.2320 1.8082 1.2016 0.1716 0.1837 1.9925 3.1242 0.7490 0.8832 0.5023 0.2287 0.1123 0.8054 0.4029 1.8653 0.2124 2.4623 2.1298 0.0611 0.2317 0.2986 0.4915 0.7916 1.1507 0.3531 1.0143 0.0440 0.3631 2.2443 0.2277 0.5979 0.3604 0.5514 0.3197 4.4940 1.2298 0.1397 1.2821 0.5275 1.7256 0.1354 0.6844 0.6508 3.0341 0.5078
hypoxanthine 0.1017 1.1344 0.6556 0.5987 1.6377 0.2641 1.6382 0.0999 0.2449 0.3027 0.2817 1.5986 0.2264 0.1247 0.2506 0.7087 0.3895 0.4372 0.1667 0.2847 0.3748 0.0798 4.0610 1.2995 0.7492 0.3886 0.2582 0.3262 0.3653 0.9742 4.0016 0.8689 2.9890 1.6178 0.4810 0.6376 3.1078 1.0092 0.5551 0.8538 0.8766 0.4982 0.8520 3.7341 1.5428 2.8324 2.0665 1.3088 0.5219 0.7501 0.3034 0.5594 0.4692 0.3233 0.6796 0.6805 0.5723 2.0846 0.2347 0.4539 1.3885 0.7205 3.1424 0.3888 2.1214 0.6220 0.5949 0.3357 1.1567 1.3192 0.9096 1.1247 2.3336 0.8305 0.3615 3.7605 0.3678 1.0923 0.2743 0.2881 0.3023 0.5860 0.4439 1.8524 0.2779 1.0810 1.3795 0.4801 1.2785 1.2717 0.9493 1.4751
indole-3-acetate 0.7116 0.2374 0.0682 0.2226 0.7895 1.6974 1.5489 0.0936 0.3919 3.0975 0.4764 0.2737 0.7995 0.6797 0.3813 0.3650 1.1547 0.7933 1.0084 0.7208 0.8782 0.9263 0.3103 1.6155 1.1245 0.4629 0.7232 1.4174 1.0112 2.2625 0.3812 0.5709 0.3819 0.3145 0.3274 0.8861 0.5981 0.4178 2.4079 0.7445 0.7527 3.1071 1.4348 0.1597 1.2098 0.2008 0.2429 0.4200 1.2541 1.4220 0.3682 0.2662 0.9556 2.9816 4.1824 2.3739 0.2931 1.2983 0.5305 0.3387 1.4279 0.9310 0.2395 0.8234 0.9355 0.4788 1.9039 0.8313 0.7122 0.6152 1.2085 1.8079 0.3000 0.3124 1.7523 0.2264 1.8475 0.1116 1.8411 1.7031 0.5959 0.3605 2.4008 1.3433 3.9036 0.5934 0.5435 0.1508 2.4943 1.1234 0.4473 0.9678
indole-3-lactate 0.6960 0.9020 1.1312 3.0487 2.2722 1.6863 0.7149 0.9237 1.5419 0.4163 0.7380 1.0562 0.5425 0.3546 0.8719 0.2166 1.1130 0.9378 0.6553 0.7541 1.1620 0.3007 0.5453 0.4962 1.9757 0.6665 0.7121 2.9380 1.7157 0.7927 0.4457 3.3067 0.4114 0.4661 1.2791 1.0737 0.4864 0.2670 0.8529 0.4261 0.3862 0.3378 0.8445 1.3022 0.3441 0.2726 1.0534 0.5922 0.4191 0.4563 0.3308 0.7296 0.8158 0.8992 0.7142 0.5313 0.4766 2.1432 0.5999 0.5775 0.6896 0.5144 0.6448 0.4464 0.4114 0.3413 0.4338 3.6410 0.8340 0.3077 0.4780 0.2264 3.3193 0.3981 0.5348 0.3084 0.5705 12.1333 0.4815 0.9847 0.6062 1.0674 0.6553 0.5074 0.4380 0.4948 0.8312 1.1908 0.5698 1.4704 1.3814 0.3680
indoxyl sulfate 0.3432 1.7848 0.3160 0.4306 1.4663 1.3823 2.4988 1.6874 0.3447 0.4156 0.6093 1.1280 1.0351 0.7149 1.0908 2.7960 2.2637 3.0385 2.5861 7.1210 0.6393 0.9704 0.4741 0.5446 2.1582 4.2220 0.9269 1.0769 1.7431 0.0580 0.4668 0.3684 1.4285 0.0878 0.7618 0.3750 0.6042 0.5639 0.6689 0.8734 1.1098 0.5961 0.6263 2.6419 0.3490 0.6782 0.8587 1.0543 1.5627 0.2121 0.2013 0.7478 1.1810 1.9968 0.1252 0.7543 0.1912 0.3265 0.1658 1.0415 0.6741 0.4808 0.6451 0.5080 1.3535 0.1071 0.5843 0.6622 0.4912 0.8120 2.4376 0.1993 1.7618 0.6447 0.1309 0.9725 0.1993 0.4821 1.6359 1.1426 0.1950 0.0681 0.8398 0.5110 0.9007 0.1245 1.4004 1.3330 0.1463 0.9643 0.4337 0.6724
inosine 0.3053 0.6014 0.6569 1.0270 1.4248 0.2591 0.7586 0.5829 0.7216 0.4626 2.4055 0.1665 0.4996 0.9159 2.0076 0.6939 1.0917 0.4996 1.2675 0.6661 0.4811 0.4348 0.2035 0.8697 0.6384 1.0825 1.4525 11.2502 0.8142 1.0547 0.7864 1.1102 0.7124 0.4533 2.2574 0.4718 1.8689 0.7401 0.6199 1.3785 0.8327 1.0547 1.0455 0.8142 0.7401 0.5088 0.9159 1.1287 0.5459 0.6661 1.8596 0.5366 0.6476 0.8512 1.2582 0.2405 1.1472 0.3516 0.5551 0.8234 1.2027 1.3600 1.0825 0.3608 0.9529 0.7957 0.7772 1.2120 1.2212 0.5921 0.7864 0.6199 2.1742 1.2675 0.4996 2.2389 0.5736 0.3516 0.9159 1.0362 0.7309 0.3516 0.6384 0.5366 0.9067 0.8512 1.8689 0.7772 1.0177 0.4348 0.8419 0.8049
isocitric acid 0.8063 1.0132 0.9474 0.9469 1.7647 0.8963 0.7822 0.2618 0.6409 0.9538 0.5440 0.8174 0.8396 0.6380 0.9834 1.2447 0.6852 0.9088 1.0236 1.1725 1.6359 0.8293 2.3078 0.8056 1.4856 1.3351 0.7338 0.9615 0.6798 0.9088 0.7898 1.7570 1.0447 1.5794 1.5380 0.5393 0.7602 1.0817 0.7588 0.6723 0.6238 0.5531 1.4116 1.3064 0.5690 0.8831 1.0722 1.2073 0.3857 1.0242 0.4212 1.2166 1.1464 0.8108 1.8874 0.8414 0.9602 0.4712 0.5898 0.6606 1.4366 0.8499 1.0091 0.5696 0.7918 0.5639 0.9437 1.1745 1.7169 0.8733 1.2164 0.9025 1.5087 0.8531 0.9603 1.2993 1.0286 1.4102 0.6805 0.6156 1.2521 1.3440 1.0665 1.1494 1.4784 0.9886 1.1387 0.5865 0.7793 1.3245 0.7058 1.6646
isoleucine 2.0944 0.5031 0.5903 0.2507 0.4106 1.3806 0.6755 1.2071 0.9703 0.3028 0.3103 1.9133 0.6307 0.4702 0.3902 2.4050 2.5516 2.3442 0.4887 2.2714 2.3305 0.4932 0.6481 0.6163 1.7165 0.7245 0.3713 0.5010 0.6629 1.9435 1.4176 0.4530 1.5914 0.6371 0.7490 0.6914 0.5848 0.5999 2.1072 0.5017 2.1830 2.0458 0.5430 1.8133 0.5697 0.7595 0.7102 1.6007 0.8648 0.4192 0.7467 0.5195 2.0149 0.5716 1.7930 2.0757 0.7245 3.3254 1.6343 0.4165 0.5809 0.5583 0.6220 0.5980 1.8366 0.6339 0.6213 0.1859 0.7321 1.6309 0.4055 0.3923 1.0031 0.6512 0.4480 0.6131 0.4830 1.7763 0.6647 0.4674 0.5110 0.6389 0.3494 0.6101 0.4371 0.7451 0.8835 0.7976 2.2326 0.4836 1.9987 0.5745
isomaltose 0.2760 0.4299 1.8472 0.8692 0.6514 0.1258 0.2628 0.5294 0.5519 0.2046 0.9067 0.3191 0.2835 0.1314 0.5988 0.3661 0.4055 0.5801 0.2929 1.2108 0.4843 2.0049 0.3905 0.1389 0.4956 0.3473 0.5181 0.4449 0.2778 4.5880 0.5069 0.7434 0.4205 0.5144 3.6250 0.5031 0.4092 0.1502 0.7284 0.5857 0.3886 2.3691 0.6401 0.7565 2.7821 1.2221 1.9749 0.5801 1.7402 0.1877 1.4943 1.9918 0.4749 1.8097 1.8941 1.2840 1.4342 2.0293 0.2328 0.3980 1.0813 0.6458 0.3830 3.7920 0.5575 0.8448 0.3379 0.9931 1.9148 0.5031 0.4430 0.3116 0.8973 1.4342 1.3760 0.7002 1.5806 2.0687 3.7902 0.4862 0.6345 0.3492 2.0349 0.2309 0.8260 1.0944 1.2371 0.3754 4.1525 1.7233 0.6007 0.1952
isothreonic acid 0.8426 0.7825 1.3218 1.2063 1.6045 0.9092 0.9105 1.6336 0.5705 0.6770 0.6232 0.9577 0.5259 0.6138 0.9915 1.4418 0.9707 1.3644 0.7967 1.1493 1.3078 0.6613 1.6193 0.7287 1.6429 0.9583 0.4410 0.7808 0.5607 0.7565 1.1432 1.5133 1.0492 1.3504 1.7869 0.9337 1.1172 1.0325 0.6571 0.6352 0.8091 0.8324 1.0568 1.2811 0.8712 1.2033 1.0912 0.9959 0.7147 0.8004 0.4192 1.1179 1.1152 1.0162 1.8718 0.9166 1.0618 0.8072 1.1006 0.5678 1.1587 0.8979 1.4022 0.7699 0.7873 0.8171 0.7861 1.3318 1.0736 0.9288 0.9415 0.6995 2.1407 0.8909 0.8877 1.3498 0.9492 1.2421 0.7416 0.5645 0.8266 0.8924 0.8362 0.8574 1.1514 0.9054 1.2949 0.9899 0.9091 1.1197 0.7942 0.8417
ketohexose 2.2988 3.7916 0.2608 0.0779 5.0709 0.1310 1.4421 0.0791 0.1806 0.1156 0.1853 0.0590 0.1227 0.0779 0.2065 4.7428 3.7881 3.3149 0.1640 0.1109 3.9698 0.3104 0.0590 0.1215 0.1357 0.0968 0.1499 0.1204 0.1664 0.0838 0.1487 3.7079 2.6682 0.1322 0.0767 0.0743 0.0920 0.0378 0.0460 0.0873 2.7260 0.1652 0.1168 1.0585 0.1145 0.0460 0.0897 2.2847 3.7008 0.0897 0.0401 2.6139 0.1050 0.1263 0.4296 0.0873 5.7140 0.1876 5.7541 1.2745 3.4199 0.1086 0.1015 0.1027 0.0932 0.0755 0.9228 0.2655 0.0873 0.1534 0.0484 1.9483 4.7782 0.0909 0.3210 0.0448 0.2124 2.7296 0.4827 1.3429 0.1251 0.0673 0.0873 1.0609 0.4012 1.1742 0.0342 2.1737 0.0743 4.0371 0.0295 0.1758
lactitol 0.1356 0.3874 1.0654 0.9201 0.7070 1.1719 0.5811 0.6102 1.5496 0.8717 1.1235 0.4165 0.4552 0.9492 0.7554 0.4939 0.2228 2.6053 1.6368 1.0073 0.5327 1.4818 0.2421 0.5230 0.5908 0.6199 1.5206 0.4843 1.1235 0.6489 0.8717 0.8232 0.3487 0.9782 0.5424 2.6344 0.2324 0.6489 0.7554 0.2809 0.5424 0.9104 0.4939 0.7361 0.6392 0.2228 0.5424 0.2228 0.4358 0.3390 0.9685 0.1259 0.8814 0.6780 0.2906 0.3002 0.4649 1.0847 0.3293 0.6973 0.9588 0.3390 0.1743 0.1646 0.5617 0.3487 0.2324 0.4843 1.9661 1.0266 0.5036 0.3487 0.6780 0.8329 0.5230 0.2034 0.6586 1.6368 0.3777 1.4237 0.5327 0.1937 0.8620 0.3002 0.2518 0.3874 0.3293 2.1792 0.4649 0.7554 27.5738 0.2712
leucine 0.5263 1.9753 0.5872 2.3601 0.5041 0.4121 0.5271 1.2791 0.2763 1.8168 0.4234 0.6846 1.8367 2.9994 0.5602 1.3856 0.6684 0.7896 0.4139 0.3678 0.6438 0.2581 0.6469 2.3258 0.4076 0.8314 3.2774 0.8923 4.0029 0.5180 0.4342 0.4632 0.6796 0.7060 1.0163 1.1183 0.4822 0.7445 0.5424 2.4541 0.8545 0.7470 0.5734 0.7854 0.7605 0.9550 0.8860 0.5915 0.1232 0.7513 0.3540 0.9219 0.8250 0.9575 0.4923 0.8845 0.8542 0.9351 0.4489 2.0891 0.7030 0.7666 0.9852 1.3009 0.6062 2.2411 0.8522 1.8090 1.0807 0.5699 0.4977 1.8252 0.4883 2.8102 1.8185 0.9119 0.8022 0.6107 0.9928 0.4665 0.5669 0.9284 1.9121 0.7954 0.6235 0.6896 1.1050 2.0840 0.8801 0.6345 0.5507 0.4619
leucrose 0.8485 0.6268 0.3482 1.2474 1.2663 0.6965 1.2094 0.4242 1.2917 0.6965 1.5956 0.5382 0.3926 0.4369 0.7598 0.8168 1.1081 0.4875 1.3677 2.4440 1.0194 0.3356 0.4179 1.0954 0.9941 0.3103 0.7345 0.4052 0.7978 1.7412 0.4496 2.8999 1.6969 1.2220 0.2026 1.8235 1.7539 1.3170 0.5572 0.4812 0.5065 0.9941 0.4812 1.6906 1.0067 1.5070 1.4500 0.9561 0.3736 0.8358 0.0507 2.0831 2.2478 1.1524 1.6716 1.2157 1.3866 2.6973 0.5825 0.7978 1.2790 0.1773 1.0131 0.3736 1.1017 0.9181 1.1397 0.4052 0.3229 0.7535 1.2663 0.6712 0.5635 0.4242 1.1334 1.2663 1.0384 2.3934 1.0701 1.1144 0.3736 1.1714 1.8995 0.8738 0.7725 0.9877 1.3803 0.1836 0.6838 1.5323 0.9118 0.2596
levoglucosan 4.2675 0.6759 0.1574 1.4613 3.9795 0.7246 0.2100 1.7862 0.8806 0.9805 0.5353 0.0797 1.2346 0.2666 3.2600 1.5918 12.3299 0.4919 4.8268 1.4093 0.7988 0.0942 0.0385 0.2544 8.4719 2.1460 0.8645 1.8294 1.5765 0.0709 1.2381 0.1123 0.1771 0.4959 0.9803 1.0098 0.1782 1.8680 0.1172 2.6847 0.0261 0.0934 0.7750 0.0720 0.1058 0.1038 0.4554 1.3421 0.1773 0.1296 0.0273 0.3588 0.3376 0.0677 0.1843 0.0605 0.6904 0.0744 0.1394 0.1276 0.1380 0.1272 0.1066 0.1761 0.1478 0.0552 2.4452 0.1070 0.0840 0.3763 0.1221 0.4906 0.1252 0.4246 0.1190 0.1584 0.1284 0.9101 0.3058 0.0821 0.1502 0.1779 0.3504 0.0552 0.2312 0.0361 0.1380 12.1324 0.0936 0.1612 0.2448 0.0950
lysine 0.2684 0.5627 1.0880 0.6417 0.0290 0.3248 0.2791 0.3057 2.8454 0.0416 0.2621 0.2588 0.5633 0.2174 1.4769 0.4773 0.0120 0.1530 0.0585 0.0098 0.2596 0.0310 0.7199 0.2516 0.0354 0.0534 0.1638 0.6399 0.1919 0.4943 0.5539 0.4432 1.2051 0.6956 3.9847 1.0292 0.8727 0.4417 2.6087 1.7506 1.2749 2.4721 2.0950 0.2681 0.8463 1.4123 1.5778 0.5620 1.8563 0.6574 2.2610 0.4165 2.6579 2.1854 0.4564 3.2518 0.5109 1.2287 0.3747 0.2015 0.2356 0.6823 0.6194 2.1035 0.7686 0.6040 3.7494 0.9615 6.0732 1.4056 0.5845 0.3703 0.1873 0.5885 0.6042 1.0200 0.6806 0.9181 0.6403 0.3959 3.1853 1.2434 0.2762 0.3185 0.3158 6.2795 0.8173 2.2019 0.5581 0.1317 0.2216 0.3894
lyxitol 0.4347 0.5863 0.7242 0.6543 0.8097 0.7825 0.7414 0.7486 0.0993 0.4462 0.2978 0.5562 0.3110 0.3672 0.4318 0.6754 0.7544 0.7487 0.5694 0.8903 0.6869 0.2874 0.9111 0.4281 0.9136 0.5325 0.3187 0.5656 0.5816 1.3013 1.2951 0.9531 1.0743 1.8101 0.8781 0.7512 2.5741 0.7564 0.6621 0.4751 0.7315 0.5569 1.3202 0.8871 1.3382 0.6542 1.0105 0.9177 1.7025 1.3503 8.3129 1.0102 1.2231 0.9104 1.2418 1.2869 1.9235 0.8211 1.7580 5.0833 0.8536 0.7906 1.5100 0.6687 0.6985 0.6746 0.7325 0.8536 1.0529 1.1234 0.9196 0.5320 2.1283 0.7527 0.6471 0.7805 0.6950 1.0985 0.6325 0.6208 0.7338 1.1404 1.0918 0.6589 0.8467 0.8031 1.0792 0.8942 1.2088 1.0503 0.6770 0.6241
lyxose 0.1861 0.2773 0.7376 4.4648 0.3390 11.4661 0.3552 0.4666 1.0915 0.5197 1.6367 0.5091 3.0708 1.7004 0.3734 0.6066 0.5101 0.2866 0.5167 0.5714 0.5416 8.1386 0.5068 0.2650 1.2029 0.2909 0.8537 0.2613 1.9289 0.4998 1.1917 1.8467 0.3114 0.5595 0.1668 0.4965 0.2942 0.4723 0.2275 0.4464 0.4905 1.0752 2.0636 1.0534 0.4086 0.4985 0.6640 0.2869 0.4322 0.7612 0.2381 0.3466 1.2653 0.5336 0.5074 0.5917 2.9644 0.4517 0.3313 0.3111 0.4826 1.2397 0.6573 0.3947 3.8423 1.1356 0.4109 0.5028 0.5210 0.5837 0.8235 1.8364 4.7669 0.4540 0.5977 0.3771 0.6869 0.3055 0.4849 0.3552 1.1004 0.2574 0.5559 0.2623 0.6932 0.4278 0.5592 0.4972 0.4597 0.6786 0.2554 0.3307
malic acid 0.2912 0.8352 0.5856 0.5216 0.6304 0.7104 0.8864 1.3056 0.6688 1.3088 0.6208 0.9344 1.7119 0.2144 0.5376 1.0176 0.3360 0.3104 1.0336 0.3360 0.6080 0.5856 1.6127 1.1872 0.1824 0.5824 0.7616 2.7103 0.3904 1.0592 0.3584 0.3584 0.2272 0.6240 3.4623 0.3904 0.4160 0.3872 0.5248 0.8640 1.3152 1.0144 1.3664 1.2320 0.3616 0.3424 0.5600 0.5504 0.9952 0.9440 1.6895 0.3840 0.3328 0.4192 1.3216 0.7584 0.6624 0.5632 0.6976 0.7200 0.3872 0.3392 0.2944 0.8416 0.0896 0.4384 0.4768 13.3883 2.6559 1.4336 0.6144 1.1040 2.2239 0.5120 1.5999 5.5358 1.7343 0.4864 0.6112 0.4448 1.1200 0.6112 0.4320 1.8399 0.4352 0.4512 0.6560 0.3616 0.3264 0.5760 0.1760 1.4847
maltose 0.4312 0.4370 0.5409 0.9656 0.8345 0.8345 0.7695 0.4838 2.1767 0.3494 1.0189 0.8059 0.3286 0.3344 8.3133 0.4727 0.2942 1.0429 0.3727 0.8241 0.8409 0.4020 0.5870 0.3052 0.7280 0.3773 0.9247 0.6156 0.4156 0.4909 0.5124 0.8500 0.6117 0.6539 1.0916 1.0936 0.7033 6.4048 0.3682 1.6124 0.5039 0.4052 2.3196 0.5416 1.7384 0.6461 0.5663 0.6818 0.6364 0.5565 0.4935 2.5469 1.0111 0.6857 0.9819 0.6000 0.7819 0.6247 0.2643 0.9221 6.2379 0.7812 0.6831 0.3565 0.5721 0.6429 5.0918 0.6487 1.7286 0.9150 0.8877 0.4279 0.4065 0.5182 0.5202 0.7448 0.5474 0.9864 0.9000 2.3507 0.3299 0.5215 0.5429 0.4234 0.7234 0.7773 1.8072 0.5416 0.4403 0.2286 0.7780 0.2104
methionine 0.6156 0.2316 0.8411 0.4023 1.3896 0.1707 0.3291 0.8594 0.5059 0.4144 1.5846 0.9813 0.6095 0.8167 0.5181 1.4627 0.2682 0.2682 0.8472 0.3413 2.2307 0.3474 1.9869 0.1524 0.3535 0.4449 0.7740 0.4937 0.5363 0.9203 0.5790 0.1646 1.8162 2.5659 4.4248 0.3779 1.4566 0.4876 1.1153 0.2804 0.8655 0.8655 2.1393 0.5546 0.9995 3.9677 0.9630 1.6212 0.4998 2.4745 1.8162 0.3291 0.4754 0.4876 0.4327 1.1092 0.4693 0.6399 0.8533 0.4632 0.5729 0.4023 1.3287 2.6268 0.4632 0.8776 0.5973 0.1889 4.4004 0.4632 0.8289 0.4754 0.4632 0.6339 0.1036 6.0033 0.6948 1.1397 0.3230 0.7984 1.4079 2.5598 0.8715 0.3047 0.2072 1.2738 2.0417 1.0178 0.5729 0.2682 0.6765 0.4205
methylmaleic acid 1.8237 0.9474 0.8434 1.6813 0.5038 1.1720 0.4546 2.3275 1.0624 5.5203 2.8697 0.4217 1.0351 1.6594 0.7886 0.6736 2.4370 1.2706 2.0646 0.9748 0.9639 1.0132 0.5038 0.6134 0.6079 0.6298 1.7744 0.3888 0.7065 0.6243 0.8105 0.8598 0.6298 0.6736 0.4874 0.5641 0.7065 0.8872 0.7065 1.1829 2.4754 0.6408 0.7448 0.8105 0.5586 0.4436 0.8653 0.5915 0.9420 1.2377 0.2191 0.8872 0.9091 0.7065 0.6517 0.4381 1.0953 0.5586 1.1391 1.0077 0.4929 1.2979 0.4874 0.8653 0.5969 1.2322 0.8981 0.8762 1.0898 1.2706 0.7174 0.3834 0.5531 0.6681 1.5937 0.4655 1.4677 0.5586 1.2815 1.1720 0.6736 0.7448 1.3253 0.8653 1.5006 0.4984 0.3669 0.9858 1.2870 0.9255 0.2136 1.8565
N-acetylaspartic acid 0.4336 0.6077 0.7641 0.7078 1.2208 0.6221 1.4984 0.9909 0.4172 1.1875 0.5361 1.0456 0.7386 0.6999 0.5263 1.2974 0.8599 1.3451 0.7269 1.2685 0.8892 0.4407 1.2290 0.4094 0.6088 0.8708 0.5779 0.3206 0.5560 0.8481 1.1480 2.0799 1.4335 1.3913 0.7832 0.7691 1.3819 1.2439 0.8587 1.0006 1.2865 0.8560 1.4843 1.7905 0.9709 1.0730 1.4038 0.9119 1.0061 0.7410 0.3949 0.8458 1.3576 0.9146 1.1469 1.2622 1.2200 1.1703 0.6694 0.7856 1.3244 0.7121 0.7234 0.8278 1.0644 1.2090 0.5420 2.1905 1.0288 1.5195 1.1297 0.6569 1.1281 0.8614 1.0507 1.5887 1.0452 1.2489 1.2008 0.6030 0.5861 1.0292 0.9111 1.0741 1.5923 0.9158 1.4835 1.1437 1.0362 1.2712 0.8047 0.8700
N-acetyl-D-galactosamine 0.7595 1.8156 1.1945 1.4436 2.0047 1.0039 0.7779 0.7764 0.2506 0.9040 0.9455 0.6442 0.6396 0.7918 0.3736 1.7757 0.6442 0.6226 0.9578 0.7856 0.9901 0.6288 1.7019 1.1100 0.6057 0.8056 0.5857 0.5565 1.1392 1.2745 1.0639 1.5727 1.5697 0.2644 2.0601 1.0577 1.1407 1.1730 0.7364 0.2152 0.6411 0.5442 1.6004 1.6542 1.0224 0.8594 1.1115 0.9393 0.8840 1.0992 0.3275 1.1576 1.1208 2.4475 1.6727 1.3621 0.2506 1.6496 0.4043 0.2383 0.6380 1.2099 2.3153 0.9255 0.4274 1.0131 0.8363 0.8948 2.2338 1.3944 2.4721 0.0969 0.9424 1.6650 0.9716 0.9378 0.9486 1.1392 0.1860 0.1476 0.9993 0.1261 1.1684 1.1484 1.4482 0.4858 0.9593 0.8117 0.1076 1.2284 0.7579 1.0131
N-acetyl-D-hexosamine 0.5133 0.5768 0.8534 1.1229 1.4302 0.7291 0.6152 0.2137 0.1816 0.4763 0.4902 1.6341 0.4455 0.9232 1.7374 1.2975 1.1599 0.8198 0.5705 0.6236 1.5929 0.6103 3.7486 0.7500 0.6662 0.7996 0.4546 0.4427 0.7102 0.8478 1.1369 1.6285 0.9434 1.2709 1.5244 1.0203 0.8778 0.3876 1.5063 0.5985 1.0356 1.0279 1.2179 1.5000 0.9134 1.8953 0.9372 1.0691 0.9742 0.9986 0.8261 0.7863 1.0999 1.3610 1.0684 1.0503 0.9728 1.1404 0.4295 0.6676 0.9071 0.9567 1.4008 0.9476 0.6983 1.0300 0.6550 0.0894 2.2367 1.0112 0.9623 0.1892 4.2291 1.0028 0.7479 1.7311 0.7709 0.9036 0.4141 0.6774 0.6837 0.6795 0.5705 1.0817 1.3268 0.8108 2.2863 1.0216 0.8869 0.6027 0.5147 1.0705
N-acetylglutamate 0.7831 1.8091 0.5670 1.2800 0.4828 0.9993 0.4856 2.3817 1.3852 2.2989 1.9761 0.6119 1.2042 1.6196 1.6337 0.5558 0.7902 1.6252 1.1705 0.6526 0.4070 1.3993 0.6653 0.6316 0.6175 0.7438 1.1228 1.2238 1.4273 0.4295 0.9024 1.0175 0.4210 0.3172 0.4954 1.2673 0.2975 0.9474 0.9698 1.7333 1.1635 0.4786 0.4660 0.5586 0.3944 0.3551 0.7158 0.4239 1.0035 0.5740 0.4912 1.0863 1.3796 1.3052 1.4737 0.8603 1.4063 0.8786 1.1228 0.7481 0.4477 1.1045 0.7003 0.5193 0.8435 1.5172 0.5333 1.9621 0.5361 0.9193 0.3354 0.4814 0.2133 2.3284 1.7066 1.4316 1.8512 0.4182 2.7003 1.6463 0.4547 0.4253 0.7986 1.2603 1.6056 1.0512 0.4842 2.7621 0.9684 1.1354 0.2779 0.3453
N-acetylmannosamine 0.7984 0.8538 0.6127 1.8823 0.9204 1.6453 0.9620 1.0846 0.3299 0.8753 0.6757 0.8088 1.0867 2.8083 1.3154 1.3085 1.1262 0.8864 0.6383 0.5461 1.3702 0.9509 1.0923 0.3923 1.0521 3.8159 0.8989 0.5378 0.8809 0.7055 1.4845 1.0652 0.5939 0.4553 2.2344 1.0687 0.7187 0.9107 0.2897 0.3833 0.8642 0.6896 0.5482 2.1492 0.8566 0.9037 0.9155 0.6660 0.9273 0.9197 0.3943 1.0631 0.9890 1.3764 1.3716 0.8344 0.3978 0.9162 0.5856 0.4262 1.1629 1.0590 1.1408 0.7700 1.0139 0.9550 0.5628 1.0181 1.4970 0.8975 0.9751 0.4872 3.3142 1.1512 0.6917 0.9529 0.6674 0.9918 1.0105 0.3611 1.3119 1.1657 0.8109 0.4214 1.4748 1.1747 0.9453 0.7679 0.9322 1.3646 0.6404 0.4491
N-acetylputrescine 0.4971 1.0879 0.8084 0.8636 0.9373 0.4452 0.6795 4.7148 0.5824 1.0193 0.6494 0.7331 0.2678 0.8469 1.1415 0.9774 0.6276 0.8251 0.3799 1.5264 0.4954 0.8519 4.4671 0.8620 0.6310 7.2605 5.0914 0.4151 0.4251 0.5306 0.7615 1.6553 0.3950 0.5088 3.3005 1.0712 0.6159 0.8804 0.5506 0.6394 0.6159 0.3498 0.8971 0.7230 0.9473 1.3473 0.8988 0.8235 0.7766 0.6377 0.7080 0.6025 0.6544 0.5423 1.0461 0.4234 0.8318 0.6963 0.4837 0.5540 0.6511 0.8402 0.8904 0.5808 0.7230 0.7515 0.4301 0.9222 1.4796 0.5992 0.7984 0.5356 1.1080 0.6260 0.3046 1.2887 0.2577 1.8879 0.3230 1.9415 0.6762 1.7591 0.5289 0.4285 0.4988 0.9423 1.4360 1.0544 0.5088 0.6394 0.7147 0.2946
N-carbamylglutamate 0.5781 0.9132 1.5947 0.6645 1.9816 0.4270 1.2720 0.8582 0.4254 0.2028 0.3058 0.1440 1.4590 0.5193 1.7904 0.5276 0.8764 0.7742 0.4874 0.6761 2.1740 0.3827 1.6899 0.7208 1.4474 1.0386 0.5532 2.6639 0.5975 1.9522 1.7292 1.3692 0.6244 1.1044 4.3737 0.5094 0.6203 0.9918 0.4601 0.2363 1.1060 2.2377 0.4618 3.0458 0.7378 0.6674 2.2017 0.6422 1.1760 1.8873 0.2979 1.1259 1.4888 1.0800 1.4333 0.3447 1.0361 0.9790 0.1295 1.1127 2.9875 0.5342 0.6273 1.2451 0.5135 0.8892 0.5147 0.8069 1.7722 0.6720 0.4903 0.3182 0.3405 0.4763 1.0841 0.6153 1.1259 0.6964 0.4084 0.3658 0.3199 3.5974 0.6459 0.4556 0.7183 0.4158 1.3158 0.1672 0.8511 0.6931 0.6538 0.7742
nicotinic acid 1.8540 0.4203 1.3225 1.1984 0.2936 0.5893 0.8464 0.4704 0.9773 1.0347 0.5877 1.0222 0.9142 2.5398 1.0305 1.4180 0.7358 1.1458 0.9851 0.6279 0.2336 0.5246 0.2117 0.2508 0.5205 3.5979 1.0425 1.1833 1.4550 0.5053 0.7046 1.0446 0.6284 0.3859 1.0342 2.4740 0.2592 0.7478 0.8454 1.4441 2.2331 1.4561 0.6592 1.7142 0.9742 0.8678 1.4342 2.2482 1.5750 0.0928 0.5205 0.6654 0.9335 1.0644 0.5142 0.2336 0.7917 1.0154 1.6297 2.6863 0.2373 2.1872 2.2587 0.2023 1.3184 0.3635 0.4954 1.2897 0.3786 0.8177 0.6754 0.5575 0.2801 1.0138 0.5491 0.1090 1.1087 0.4240 2.6550 0.9544 0.2404 0.2216 0.6535 1.2036 2.2107 1.5958 0.6206 1.9207 0.6806 0.6493 0.8459 0.8647
N-methylalanine 0.8963 0.7814 0.8322 0.7804 1.2952 0.9167 0.8974 0.7987 0.7620 0.5077 1.1171 1.0795 1.2860 1.8995 0.9798 1.1242 0.7509 1.1151 0.5698 0.1791 0.5871 0.6786 1.4274 1.2677 0.5402 0.9136 1.2036 0.7071 0.9767 0.5840 0.7865 0.4273 0.9299 1.2779 0.9818 0.8261 0.5118 0.7234 2.0186 0.7804 2.0267 0.9808 0.8088 1.5943 0.9208 1.0418 0.5189 0.7030 1.2107 2.1844 1.2606 0.5474 0.9503 1.2209 0.4222 1.8944 0.6227 0.9940 0.7854 0.4802 1.1273 0.9075 1.4295 1.3878 0.9503 3.2344 1.5007 0.6369 1.7774 1.5668 1.1558 0.7102 0.4121 1.1741 0.6583 1.3349 0.6695 0.2615 0.6033 0.9187 1.0561 1.5984 0.8974 1.1405 0.6868 1.1212 0.7987 1.3043 0.8811 0.6878 0.3714 1.1527
octanol NIST 0.6960 1.0552 0.7509 2.1703 0.1322 0.6486 0.2844 1.8061 4.1411 1.4993 2.6269 0.8631 1.5292 1.3446 3.5624 0.3468 0.8008 0.3418 5.5157 1.1650 0.4890 1.5167 0.3966 1.1326 0.8806 0.3567 4.7847 0.5813 4.5028 0.6960 0.2644 0.3867 0.4515 0.5189 0.1222 1.9882 0.3767 0.9130 0.8108 1.4319 0.3667 0.2919 0.2819 0.2270 0.6262 0.3842 0.5837 0.5164 0.4914 0.2545 0.5563 1.1974 0.4989 0.9255 0.4665 0.6436 0.7010 1.0378 0.4465 0.8108 0.5164 0.5139 0.8981 0.5089 0.2894 0.9505 2.4672 0.7908 0.3991 0.3867 0.4865 0.9929 0.2096 2.3375 0.7584 0.4291 1.2922 0.4116 1.6465 2.7266 0.5738 0.2569 1.5442 0.5638 0.4690 0.4964 0.5613 0.7259 1.0303 0.3917 0.8756 0.3093
oleic acid 0.2524 1.1991 0.7731 2.1300 3.1398 0.9151 1.7356 1.4358 2.2562 0.9151 4.0391 0.4891 0.8204 1.5620 3.0609 1.0098 0.9782 0.5996 1.9880 1.0571 0.5680 1.6251 0.3944 1.1360 1.1360 0.7258 2.1300 1.3253 1.7356 0.2840 0.1736 0.2840 0.9467 0.3787 0.2840 0.9309 0.2840 0.4733 0.6942 0.7889 0.3787 0.7573 1.3253 0.6784 0.8520 0.3787 0.5680 0.5996 0.6784 0.3944 0.3471 1.8933 1.2622 0.3156 0.5522 0.3471 0.2524 1.1518 0.3471 1.0571 0.3787 0.6784 0.5522 0.5207 0.3156 1.5620 1.9880 1.0098 0.8520 0.2682 0.3629 0.3787 0.7258 1.1833 0.8678 0.8993 0.8204 0.2840 0.7573 2.6507 0.4891 2.2247 1.9249 2.0511 0.7889 0.6311 2.1142 1.0098 0.6469 0.9782 0.6784 0.6153
orotic acid 0.3625 0.9381 0.8541 1.0735 2.0692 0.7110 0.8075 1.4593 0.7266 0.9646 1.0346 0.6985 0.9459 0.6519 0.8992 1.0035 0.7406 1.3146 0.8339 1.0922 1.5527 0.4807 0.4870 0.7359 0.8868 1.2633 1.1902 0.6581 0.5819 0.6768 0.9553 2.3492 1.8203 2.6993 0.4107 0.6597 0.9117 0.9708 1.1840 0.8355 0.7219 0.8168 1.0875 1.4189 1.2353 0.5072 0.8977 0.5725 0.8697 1.1606 0.2863 0.8495 2.0863 1.1793 0.9864 1.2602 0.7063 1.0502 0.6145 0.5305 1.6834 0.6223 0.6737 0.6239 1.1404 1.2011 1.3473 1.2477 1.0050 1.2431 1.8483 0.5119 1.6771 0.8043 0.7748 0.7795 0.6083 1.3038 0.7001 1.0268 0.9910 0.7841 0.7919 1.1404 1.7020 0.7997 1.2197 0.6239 0.9661 0.9941 0.9739 0.8619
oxalic acid 0.3529 0.7178 0.0358 3.5675 1.8553 1.4690 2.5493 3.9276 2.7138 2.6089 0.4531 0.2480 0.9801 2.3776 0.9110 0.4865 1.8338 0.6820 1.5763 3.3672 0.6677 3.6152 0.1836 0.8967 1.8696 3.2074 2.3966 2.0413 3.1073 0.0954 0.4149 0.2599 0.8752 0.1622 0.0405 0.2337 0.0882 0.5079 0.4531 0.8418 0.2218 0.1025 0.1526 0.4340 0.1502 0.0525 0.2957 0.0858 0.1407 1.1232 0.1598 1.1160 0.4650 0.9396 0.1979 0.6510 0.3124 0.1383 0.2122 0.1741 2.9547 0.0477 0.0858 0.0453 0.3553 0.5938 1.3092 4.0445 0.1288 0.1765 0.6940 0.2456 3.1049 1.7027 1.6526 0.1383 0.9968 0.0572 1.3235 1.4857 0.1669 0.0715 2.3776 1.5668 1.2806 0.0358 0.5866 0.2719 0.2456 0.8609 0.1073 1.4881
oxoproline 1.3472 0.6472 0.8670 0.7932 1.0638 0.7819 0.8146 1.0507 1.4898 1.6518 0.8170 1.0289 0.9933 0.5946 0.9403 1.2279 0.6941 1.2423 0.5619 0.6964 0.9744 0.5944 1.1938 0.4289 1.0455 0.9616 0.9624 0.4579 0.6646 0.6794 0.8703 0.8442 1.2488 1.4125 1.0488 1.1241 0.7676 0.8374 1.7714 0.8526 0.6174 0.9545 0.9768 1.0609 0.7347 1.8242 1.1525 0.9170 0.9125 1.4263 1.1071 1.0184 1.4519 1.2657 1.0274 1.6408 0.8758 0.9129 0.9225 0.5199 1.3300 0.7069 1.1527 1.6530 0.7196 0.9162 1.2209 0.7769 1.6020 1.1889 0.9513 0.6902 0.8446 1.0932 0.8915 1.2051 1.1202 0.8305 0.7183 0.5339 1.0932 0.8312 1.3494 0.7085 1.1040 1.0412 1.1911 1.4103 1.1199 0.9915 0.7253 0.9247
palmitic acid 0.9523 1.0935 0.6112 1.5101 0.3217 0.5186 0.4036 2.8833 2.9544 1.3871 4.6658 0.4777 0.8912 2.6692 2.1159 0.6879 1.1045 0.6134 2.3813 0.6943 0.5366 1.6167 0.2521 1.7107 0.6770 0.7769 3.5095 1.1692 3.3386 0.9816 0.4169 0.6081 0.5123 0.2903 0.2527 1.1760 0.5380 0.7382 0.8840 1.4404 0.5245 0.7676 0.4361 0.5004 1.0237 0.3238 0.4249 0.5143 0.9972 0.4516 0.5770 0.8665 0.6639 0.6716 0.8391 0.5842 0.9470 1.1461 0.5257 0.9777 0.5183 0.7034 0.4404 0.4545 0.4696 1.5192 2.1954 1.5808 0.3659 0.5773 0.9891 1.4139 0.3141 0.9558 1.2069 0.4197 0.7136 0.4618 1.4853 3.4927 0.4046 0.3455 0.9960 0.8016 0.8028 0.5852 0.4721 0.8760 0.6146 0.7289 0.4765 0.4926
pantothenic acid 0.7991 0.2571 0.9211 3.6393 1.8843 0.5942 1.3947 0.6451 1.8858 2.4596 0.3719 0.3850 0.2964 0.3588 0.6857 0.9531 0.4286 0.4911 0.4562 1.7492 0.7119 0.7104 4.2350 0.3516 2.9405 4.6461 0.7613 0.9225 0.6886 0.5448 1.6562 1.0518 0.7148 0.8049 2.6122 0.7569 0.4940 0.5535 0.5898 0.2470 1.9221 0.8528 0.6872 1.1986 0.6131 1.0606 1.1637 1.1216 1.2291 0.5405 0.3124 0.4039 0.4664 5.2810 0.5608 0.3966 0.6233 1.1535 0.3981 0.5187 1.2233 0.9008 0.4794 0.4053 0.7831 0.6944 0.4576 1.3657 0.6421 0.5535 1.0083 0.6654 0.3574 0.6102 1.0649 0.6683 0.9095 1.5734 0.4852 0.5477 0.5651 0.4504 0.5753 1.5356 1.3032 0.6262 1.3003 0.5898 0.7758 0.3530 0.1714 1.2044
parabanic acid NIST 0.9243 0.5071 0.9430 1.0422 1.2228 1.1769 0.8588 0.3939 1.2873 0.9496 1.1666 0.6390 0.7091 0.9617 1.1928 0.6895 1.9403 1.3818 0.6904 0.5501 0.6240 0.9037 0.7531 0.6811 0.5772 2.3613 4.7283 0.5660 0.5108 0.5024 1.7598 1.1881 0.4238 5.3841 1.3678 0.4453 0.3302 0.8532 0.7372 0.7924 0.9907 1.2134 1.4754 0.7887 0.5726 0.4565 5.0725 0.8981 0.8570 0.7063 0.3742 0.9084 1.0965 1.1657 0.1993 0.3050 0.4631 0.2451 0.5239 1.6671 1.4557 1.0375 0.6923 0.6278 1.1844 0.5351 0.5632 1.2911 0.1834 0.9290 0.6193 0.3929 1.0282 1.2761 0.2049 0.4229 0.7512 0.8729 1.6662 0.9571 0.5623 0.7840 1.1068 1.1086 0.9253 1.0328 0.8588 1.0955 0.8897 0.8476 0.3237 1.0768
pelargonic acid 0.7042 2.4549 0.4829 1.0147 0.5580 0.3470 0.8390 2.0238 1.4934 0.9883 3.3696 0.4940 0.6811 3.8371 1.5750 1.2556 0.9715 0.7903 1.5181 1.2027 0.2824 1.6808 0.3549 3.4697 0.6422 0.9852 1.7809 0.6169 1.3694 0.7323 0.2560 0.2884 0.7747 0.6004 0.2722 1.0071 0.3569 0.4081 0.4457 4.2694 1.2744 0.9917 0.3069 0.5011 0.6442 0.2457 0.2150 0.2235 2.2388 0.3219 0.3788 0.7281 0.5802 1.1754 0.6609 0.4781 1.0961 2.6463 0.5341 1.1561 0.4656 1.7798 0.7380 0.6026 0.9345 0.8358 1.5366 1.2462 0.1667 0.2952 0.6587 2.2081 0.2230 1.1319 1.1402 0.3990 1.5830 0.4479 1.0528 2.6429 0.2537 0.3953 1.1131 0.5455 1.2678 0.9391 0.4633 1.3654 0.6186 0.3345 0.5187 0.5048
pentitol 0.3179 1.6783 1.7302 0.8637 2.8682 1.1284 0.3957 0.7955 0.0628 1.3863 0.7218 0.1405 0.1706 0.4503 1.3754 1.9007 1.7084 0.4967 0.7982 2.4848 0.4503 0.2265 3.6146 1.1653 1.5364 0.3657 0.8474 0.9865 0.7327 1.2690 1.1912 1.1148 0.2320 0.8706 0.5444 0.8692 0.2606 0.3329 0.3971 0.5922 0.4803 0.5513 0.7696 0.0382 0.6945 0.2251 0.3329 3.9830 1.1803 0.6181 0.4803 1.5528 0.3248 0.7341 0.5799 1.3140 1.4491 1.8462 0.2661 0.7191 1.0247 1.1735 1.3577 1.1666 0.7873 1.4327 1.4164 2.1818 0.2361 0.3834 3.8847 1.8230 1.6210 1.4505 0.5717 1.5937 0.5704 0.7423 0.2661 0.4557 1.2035 0.3370 1.1735 1.5009 0.7832 0.3752 2.5366 0.4653 0.8965 0.4967 0.6427 0.2361
phenol 1.3792 0.3657 0.0928 0.9719 0.6435 0.4064 0.4710 2.0772 1.7082 0.4783 0.8306 0.3669 0.8903 0.3544 0.4351 0.2943 0.2995 0.3199 5.7089 9.8358 0.1924 0.4704 0.8516 0.6107 0.3502 8.4736 1.1552 1.0509 2.2201 0.1541 0.2128 0.1699 0.4288 0.6482 0.4072 0.3646 0.4094 0.6311 0.2642 5.5989 0.5576 0.3077 0.4675 1.2252 0.2703 0.2929 3.5529 0.2648 0.3689 0.1686 0.1625 2.7379 0.7118 0.4098 0.2252 1.1769 0.2838 0.8083 0.2023 0.3655 0.5947 0.3811 0.4766 0.0897 3.2576 0.1740 0.7914 0.3677 0.2044 0.7171 0.4958 0.2536 1.1242 2.3751 0.2853 0.5150 0.4424 0.5557 0.7785 4.7827 0.0653 0.1133 0.7955 0.6307 0.8655 0.8268 0.2861 0.9205 0.3194 0.6914 0.0750 0.5937
phenylalanine 0.9371 0.8314 0.9297 0.3791 0.4844 0.6682 0.4226 1.7629 0.3488 0.5738 0.4131 0.8703 0.8714 0.8597 1.3880 1.6180 0.5329 0.4809 0.4357 0.2816 1.5229 0.5505 1.0972 1.0880 0.5385 0.4622 0.3215 0.5413 0.2272 1.4837 0.7809 0.1491 1.3208 1.1639 3.1773 1.1533 1.8070 0.6788 1.7791 0.3813 0.8226 0.7784 1.3523 0.6664 0.9922 3.2975 0.9032 1.2141 1.3332 1.3000 1.9823 0.7286 0.6021 1.4159 1.1569 2.1876 0.8032 1.1053 0.6293 0.5859 0.7632 0.8774 2.0120 2.2795 0.9668 0.8279 0.5078 0.5901 2.3530 0.3869 1.1671 0.5742 0.0841 1.0876 0.8032 1.7353 0.7272 1.3459 0.4519 0.6184 1.4470 1.7660 0.5873 0.8134 0.3777 1.4335 2.1265 1.5954 0.8703 0.7180 0.8459 0.0887
phosphate 0.9463 1.8414 1.1410 1.8962 0.2810 0.5423 0.9736 2.3094 1.3226 1.4784 0.3981 0.8158 1.5754 2.7410 2.8489 0.6336 0.6956 1.0608 1.0833 0.1566 0.6273 0.9748 0.7122 1.8096 1.0027 0.8896 0.9927 1.8729 1.8699 0.1977 0.5259 1.1008 0.9821 0.7194 0.4433 1.3783 0.5364 1.0735 0.6960 2.3076 0.8842 0.0033 0.6488 1.1207 0.0343 0.4172 0.6572 0.8033 0.1033 0.5230 0.2045 0.6422 0.9054 1.2810 0.1674 0.8707 1.4779 0.3255 0.2666 1.8568 0.8039 1.0647 1.3988 1.0940 1.0166 1.7766 0.6250 0.5190 0.6235 0.7908 0.0375 0.3982 0.5996 1.9275 1.5077 0.6352 1.2797 0.9369 2.1308 1.8470 0.7146 0.5955 1.8362 1.4217 1.0391 0.6558 0.7806 1.5796 1.2050 0.7968 0.6772 1.0373
phosphoethanolamine 0.7696 0.7858 0.6686 1.4598 0.6650 1.0345 1.1534 1.0507 0.6795 1.1066 0.4542 1.9789 0.6777 1.2490 0.7660 0.3514 0.3821 1.1859 0.9858 0.3226 1.0579 0.4722 1.0705 1.0597 0.4055 1.4076 0.7299 0.9786 0.8146 0.2343 0.4938 2.0113 1.6923 1.4598 1.8744 0.4055 0.6722 0.9840 0.8579 0.3893 3.1630 0.3316 1.3120 1.2219 0.1496 0.6740 2.5358 2.3574 0.4145 0.4271 0.2523 1.0651 1.5698 1.5554 0.3046 0.1784 0.4434 0.2866 1.0399 1.0129 0.9083 0.5911 1.7085 1.3102 0.6560 0.5821 0.2775 0.2739 1.3895 0.8290 0.1838 0.2613 4.4948 1.2976 0.8110 0.9119 1.1138 0.4127 0.6398 0.6398 1.3373 0.4001 1.3517 1.4508 1.1246 1.5463 1.3157 0.7011 1.1643 0.8038 0.1640 4.2533
pimelic acid 0.4657 0.5191 1.5106 1.0816 1.5908 0.9631 0.5041 3.2950 0.7178 0.6577 0.6894 0.6710 0.4791 0.8012 1.3087 1.4505 1.1267 0.7578 0.6610 0.8680 3.0163 0.7194 1.6041 0.5158 2.0348 1.3571 0.4373 0.5341 1.8345 1.5190 1.9046 1.3454 1.1901 1.5240 2.3269 0.5408 0.2954 0.5558 1.6158 0.2253 0.6677 0.4156 0.9114 0.6794 0.5008 0.5124 1.6642 0.3756 1.0917 1.1167 0.3989 1.2686 0.8997 0.5675 0.6243 0.4273 0.9514 0.8012 0.2571 0.7912 1.3587 1.2519 0.5826 0.8263 0.9581 1.1651 0.9865 1.1701 1.1952 1.1568 0.5191 0.3038 0.8680 0.9815 1.0266 1.3838 0.6844 0.6627 1.3955 1.2002 3.8692 1.3053 0.9197 0.2370 0.8747 2.0631 0.5942 0.9047 0.6477 0.1602 0.2938 0.3155
pinitol 0.0295 0.8735 0.0938 0.0911 3.2209 0.1300 0.0549 0.1340 0.2184 0.1032 0.1554 0.2948 0.1045 0.1862 0.1393 0.1661 0.1568 0.1340 0.2412 0.0924 0.2090 0.2103 0.0335 0.1125 2.1437 0.3537 0.1514 0.0442 0.1514 1.5394 0.8829 3.9725 0.8173 0.2666 3.3294 0.6565 0.2519 1.3787 0.5292 2.7292 0.2331 0.5801 1.2286 0.0991 0.0523 1.5756 0.5976 0.6873 0.2680 0.7972 0.5895 0.3604 0.5694 5.7692 2.9007 0.6940 0.1809 0.1460 0.3095 0.2130 12.4843 1.2728 0.1313 0.9218 0.5520 0.6404 0.1527 1.2956 0.2331 0.3497 0.8789 0.1032 6.5436 0.5131 1.4979 2.3956 1.6547 3.7206 0.6994 1.4858 0.3055 1.5595 0.5279 0.3577 0.9178 2.7198 1.1107 0.6042 0.3336 0.2304 0.1568 1.4148
propane-1,3-diol NIST 0.9319 1.1659 0.3530 1.3973 0.2940 0.4755 0.5308 2.3618 3.4253 1.0190 4.2636 0.6596 1.2521 1.6541 3.1186 0.7241 1.0371 0.6705 4.7718 0.7068 0.6778 1.6840 0.3539 1.7131 0.5181 0.6687 1.8238 0.9545 2.3355 1.1369 0.5317 0.3856 0.4464 0.3530 0.2504 1.6305 0.5843 0.7477 0.6025 1.9236 0.8475 0.7477 0.3847 0.4736 1.0162 0.2795 0.5154 0.6624 1.2331 0.3439 0.6234 0.6288 0.7304 0.3548 0.7994 0.3375 1.2585 1.5080 0.3883 1.7185 0.3239 1.1560 0.7050 0.2359 0.6633 1.1424 1.5960 1.2503 0.3484 0.5308 0.5662 1.6850 0.3176 2.1323 0.9972 0.2604 0.9064 0.5989 1.6496 3.8136 0.2885 0.2704 0.9219 0.7359 0.7676 0.1334 0.3865 0.8320 0.5281 0.1933 0.4446 0.6324
pseudo uridine 0.5914 0.9880 1.2995 1.0431 1.7579 0.6178 1.0964 1.1689 0.4765 0.6880 0.3699 0.9176 0.5195 0.5168 0.8822 1.2588 1.0867 1.4759 0.6047 1.4290 1.4849 0.2638 1.7853 0.7833 1.3690 1.1032 0.6154 0.7868 0.5992 0.9112 0.9958 1.6609 1.3702 1.4393 1.7568 1.1045 1.2081 1.1146 0.7315 0.7872 0.8511 0.7698 0.9291 1.5336 1.0930 1.3979 1.3676 1.1466 0.7168 0.7929 0.5492 1.2802 1.3825 1.1213 1.6953 0.9111 1.1261 1.1892 0.5127 0.7441 1.3858 0.9067 1.0940 0.7968 0.8945 0.8211 0.6998 0.1037 1.0625 0.9976 1.0846 0.7367 1.3044 0.9747 0.6537 1.3007 0.7706 1.4403 0.6851 0.6483 0.7447 1.0543 0.9475 0.7977 0.9413 1.1018 1.5180 0.7063 1.1037 1.0492 1.1159 0.7882
p-tolyl glucuronide 0.4702 1.7670 1.3371 0.1739 1.1765 1.4097 0.8281 0.3671 0.1019 0.1615 0.0565 2.7639 0.2640 0.0987 0.7999 6.8205 3.4160 2.6599 1.2400 17.2525 1.9694 0.7158 0.0260 0.1631 2.8052 4.1293 2.0116 2.8407 1.9869 0.0219 0.5454 0.0165 0.4445 0.0190 0.0044 0.0343 2.1931 0.5835 0.0336 0.0587 0.0631 0.2998 0.3170 1.4396 0.0438 0.5077 0.0146 0.3113 2.8823 0.2043 0.1111 0.0666 0.8976 0.5632 0.0622 0.0524 0.0416 0.0495 0.0143 0.0730 0.0194 1.7169 0.3811 2.0431 0.1095 0.2164 0.4674 0.0111 0.0178 0.1345 2.8176 0.1863 0.1513 0.0330 0.2707 1.6807 0.2599 0.0044 1.9656 0.1120 0.0038 0.1145 0.7672 0.0631 0.3436 0.0130 3.0073 0.0060 0.1339 0.1063 2.4022 0.6574
putrescine 0.2825 0.4069 1.1868 0.6678 0.4528 0.4150 0.4488 0.4893 0.5515 0.1906 0.2960 0.6272 0.3961 0.2568 0.4920 0.4934 0.4515 0.4988 0.3433 1.6451 0.2393 0.2055 1.5978 0.2852 1.0611 0.6353 0.5042 0.2852 1.8073 0.2731 0.8151 1.2571 1.5153 0.5312 1.0300 0.7597 0.5042 0.7070 0.4501 0.2622 0.2758 0.2649 1.2179 1.5221 0.4217 0.9327 0.9084 1.8830 1.0544 0.5475 0.4866 0.5475 2.3574 0.9638 0.4650 0.4028 0.3177 0.6272 0.2744 0.9476 0.9381 0.9084 0.7759 3.8254 0.4839 0.3907 0.4920 19.9275 0.7354 1.9641 0.3136 0.1095 6.2316 0.5542 0.3934 0.7340 0.5677 0.5380 0.4082 0.2568 2.4142 0.5948 0.6813 0.3001 0.6597 0.4488 2.0317 0.5691 0.8448 0.3501 0.4150 0.4055
pyrophosphate 0.9568 0.3760 0.4753 0.5684 0.8611 0.3414 1.2362 0.4212 0.4416 0.4372 10.6672 0.3982 0.4966 1.3940 0.9418 1.5341 1.1448 0.4345 1.1998 0.4363 0.6926 0.9799 0.2208 0.4097 0.5773 3.7023 0.2323 0.3529 4.7071 1.3603 0.2155 4.1103 0.9879 0.2607 0.3804 3.1401 0.3627 0.4868 0.3246 0.3556 0.6740 1.5661 0.4806 0.4576 1.6122 0.3760 0.9772 0.5738 0.4434 0.2040 0.1827 0.4939 0.4212 0.6163 0.4443 0.1437 0.5117 1.7284 1.1289 0.5019 0.2802 2.0210 0.9746 0.9852 0.7156 0.2066 3.7857 1.2477 0.1206 0.4789 0.1933 2.5513 0.7174 0.8478 0.3405 0.7742 0.3130 0.2137 2.8555 0.9693 0.9781 0.1765 0.5126 0.3716 2.2019 0.3946 0.7547 0.3565 1.5625 0.4824 0.9054 0.5507
pyruvic acid 0.9168 0.5436 0.8097 1.0629 3.2211 0.8649 0.4933 0.5209 2.5558 0.1769 1.1667 1.2836 0.4414 0.3424 1.9538 0.9736 0.3197 0.2564 2.1030 0.9266 0.6183 0.7416 1.5513 1.0207 0.6897 0.6783 1.0385 0.6507 1.0548 1.7801 0.3213 0.5744 0.6361 1.9391 0.9899 1.2527 1.0110 1.3485 0.5923 0.8389 0.4511 1.1586 0.6540 0.7140 1.9554 1.4361 1.3907 0.8211 0.7822 0.7205 1.3420 0.7951 0.8763 1.2852 2.1615 0.0811 1.1197 1.4540 0.4462 0.4284 1.2949 0.3878 1.3939 0.6394 0.4430 0.7611 0.7010 0.7984 2.0755 1.0742 2.6158 0.8714 2.7116 1.5432 0.2158 2.8154 0.4884 0.7854 0.4706 0.8665 1.3306 0.4852 0.9217 0.7692 0.3164 0.7497 1.2365 1.0921 0.3327 0.4252 0.4381 0.6150
quinic acid 2.2011 2.0181 0.2923 1.7770 2.3374 4.6165 1.1475 3.0391 0.7030 10.2229 3.1531 0.0195 2.8219 1.4283 1.9538 0.9934 3.3045 1.4545 2.2064 0.0152 1.3987 0.2194 0.0198 0.2389 1.4944 0.0378 1.1875 0.0257 1.2299 1.1516 0.3584 0.0224 0.7465 0.0869 0.0772 0.2703 0.3876 0.3918 0.5196 0.7852 0.0596 0.0641 0.3797 0.7396 0.8690 0.0323 0.5614 0.2798 1.2550 1.0049 0.0100 1.9983 1.6251 0.0523 0.0303 0.1423 0.7527 0.0952 0.8658 0.7802 0.0341 1.3177 0.0804 1.1480 0.1757 0.4341 0.3034 0.0383 0.7252 1.1831 0.0507 0.2435 0.1999 0.1224 2.0426 0.6811 2.1536 0.3526 0.9191 0.2065 0.6692 1.0988 4.6250 0.1227 1.1290 0.0578 1.3437 0.0293 0.1921 1.9696 0.3465 0.0512
raffinose 0.2711 0.7953 1.9973 0.3751 1.1207 2.8876 0.1808 0.5016 0.5829 0.2305 0.9716 0.1265 0.3886 0.1898 1.4189 0.2531 2.2278 0.3163 0.7547 0.3660 0.4474 0.4564 0.0633 0.1808 0.4338 0.3480 1.0032 0.4564 1.2337 1.1297 0.5558 2.1781 0.9851 3.0864 0.6236 0.4654 0.9128 0.6733 0.3705 0.1446 0.1943 0.3118 0.3525 0.6824 0.3931 0.0542 3.2581 0.3525 1.1930 0.4564 0.3118 0.8993 0.5287 1.0665 19.7566 0.5965 0.2847 0.7908 0.4429 0.3208 5.6215 0.5875 1.1116 0.1310 0.2892 0.6552 0.7275 0.6055 0.2847 0.1085 0.8586 0.1943 1.5952 0.4429 0.7456 0.6010 0.7411 1.7398 3.3530 0.6869 1.2924 0.4067 0.2305 0.3977 0.6417 0.4700 0.5468 0.0633 0.2621 1.9612 0.4971 0.1988
ribonic acid 0.5662 0.9354 0.6089 1.2333 1.3333 0.9094 1.7825 1.4705 0.6549 0.5212 0.6294 0.6001 0.5367 0.3718 0.6092 1.1720 0.9438 1.3687 0.9390 0.9419 1.1711 0.4406 0.8423 0.3737 0.7289 1.0961 0.6586 0.4216 0.7107 0.6590 1.0664 1.0060 1.0699 1.0097 1.3873 0.7573 1.4425 0.7719 0.6648 0.9345 0.6651 0.7617 1.0404 0.7588 0.7721 0.4761 0.8057 1.1187 1.6401 0.8338 0.3150 1.6406 1.3948 0.5462 1.0910 0.4295 1.1067 0.7052 2.2411 0.8944 1.0783 2.4238 0.6782 1.0342 0.6128 1.2865 0.8351 1.5847 1.6659 1.1296 0.5249 0.5793 1.1733 0.6167 0.7671 1.1635 0.5376 1.7156 1.0543 0.7439 0.6280 1.2319 2.8130 1.5349 1.1924 1.5987 1.2129 1.1085 0.6586 2.2740 1.1651 0.7983
ribose 0.6752 0.5454 1.1508 1.1339 1.0554 1.0544 1.0796 1.2799 0.6189 0.9617 0.4971 1.1942 0.6082 0.5045 1.1663 1.0801 0.7330 0.6936 0.7183 1.2637 0.9027 0.5576 1.6035 0.7046 1.3703 0.6109 0.6254 0.6403 0.7532 0.8743 0.9824 0.0453 0.9493 1.5131 0.6899 1.0923 0.8596 3.1630 0.7759 0.7781 0.6082 0.8718 1.0375 0.6585 1.0150 1.2233 1.3038 0.7367 1.7179 1.1209 0.5641 1.3175 1.5756 1.0464 1.7725 1.1015 1.1287 1.0357 1.0008 0.2300 2.0029 0.6388 1.3148 1.6110 0.6356 0.8274 0.9712 0.7357 1.0307 1.3103 1.3218 0.8656 1.3711 0.4617 0.7846 1.2064 1.1526 0.9356 0.8588 0.7490 0.8080 0.6647 2.0186 0.7888 1.3140 0.9929 1.5971 0.4515 1.0833 1.1954 0.9328 0.7948
saccharic acid 0.6269 1.4624 0.5600 0.7265 3.7460 0.5263 1.6274 2.1374 0.4698 1.1462 0.6120 0.3979 0.7642 0.5714 0.7969 0.7840 1.2815 0.6071 0.6963 1.5070 1.2875 0.6209 1.6349 0.5843 1.3534 0.9554 0.7404 0.6061 1.0437 0.9163 0.5174 3.1944 1.1730 0.8018 0.5050 0.2765 0.4019 0.8623 0.6794 0.5526 0.5278 0.2820 1.7588 1.2607 0.4118 0.7602 1.0922 1.2513 0.5084 0.8306 0.2552 1.6859 1.6388 1.8123 1.1220 0.7652 1.2875 0.3340 0.6839 0.6254 2.1780 0.5149 0.8568 0.2493 1.0779 0.4480 0.7007 1.3856 0.8028 0.4604 1.1646 1.7023 1.2032 0.8915 1.1720 0.7944 0.8970 1.7702 1.0144 0.8340 1.0204 0.8226 0.7275 1.1680 1.3038 1.0392 1.3702 1.7360 0.6105 1.5362 0.5863 1.3132
serine 0.5332 0.0523 0.3275 0.0638 0.9482 0.2499 0.0982 0.3091 0.0645 0.1641 0.2762 1.7154 1.3699 0.6032 0.7079 1.1508 0.0342 0.8424 0.2038 0.0103 1.4363 0.2100 1.9760 0.2571 0.3959 0.3373 0.4009 0.1192 0.1132 0.4625 0.7002 0.0425 0.8591 2.8275 2.2058 0.9239 0.8369 0.5798 3.9348 0.7136 0.2119 1.9416 1.9686 0.8393 1.0490 5.1552 0.9246 2.0023 1.0220 2.9675 3.1543 0.4575 0.3008 1.0385 0.4131 1.6179 0.4157 0.7647 0.7103 0.5796 0.5144 1.0409 1.5811 3.0841 1.4370 1.6769 0.8983 0.0096 2.2804 0.8383 0.7686 0.3048 0.0217 0.1288 0.7397 3.4465 0.8859 1.1456 0.0991 0.6212 2.2211 1.8222 0.6694 0.8438 0.3457 1.1554 2.7498 2.2615 0.3115 0.2449 0.6052 0.6546
shikimic acid 4.5668 0.5791 0.7936 0.9048 0.2262 0.9888 0.5433 0.7703 0.4003 5.5330 3.4536 0.1842 0.4104 0.6833 0.8185 0.3374 1.4116 0.3117 0.7882 0.1461 0.6514 0.7182 0.2130 0.1967 12.5693 4.4385 1.2305 0.2892 1.0471 0.5123 0.6483 0.3778 0.2946 9.4950 0.7105 0.4905 0.2868 0.3389 0.6133 0.5022 0.2410 0.4664 2.0809 0.1819 0.2627 0.2977 0.4819 0.3762 0.5884 0.8131 0.2278 0.3692 1.1504 0.4485 3.7817 0.2433 0.3047 0.3195 0.9149 0.2550 0.4244 0.7835 0.2495 0.7579 0.2363 0.2876 0.4376 0.4407 0.5465 0.5558 0.2138 0.2876 4.4393 0.4361 0.3249 0.2114 0.2044 0.5418 0.5970 0.3576 0.5970 0.2931 2.4385 0.1586 0.3793 0.3941 0.3902 0.2969 0.3179 0.5869 0.2425 0.2907
sinapinic acid 0.4164 0.3489 1.1254 1.3392 0.5402 0.7878 0.3489 0.8103 1.4743 0.2476 2.4646 3.1511 0.4839 0.7765 1.3280 0.1688 0.6977 0.3151 1.5080 0.4839 0.6640 0.8328 0.0900 0.4727 2.2845 0.8103 1.9469 0.3714 1.5868 0.5177 1.2492 0.7653 0.7090 0.5289 0.9566 0.9341 0.1238 0.7540 1.8681 0.4389 1.0466 1.6318 2.0257 0.4164 1.6206 0.6640 1.2379 0.8778 0.7428 0.6302 0.1801 1.2829 0.5064 0.7315 5.6044 0.4502 0.7653 1.1817 0.3939 0.8215 0.3489 0.5852 1.0466 0.9341 0.4502 0.8891 1.5980 0.8665 0.6077 1.1929 0.3151 0.5402 0.1125 1.4743 2.2057 1.4067 1.9694 2.1607 1.2717 3.3086 2.8472 0.4164 0.8778 0.2813 0.5064 1.0354 0.2926 0.7765 0.9341 0.3714 0.3939 0.4502
sophorose 4.3952 1.2558 0.7221 1.4598 0.6436 0.4866 0.5180 1.8052 3.0452 1.2558 1.3028 0.5494 0.6593 1.0360 2.3389 0.5808 1.4127 0.6907 3.1394 2.0406 0.6279 0.7378 0.9575 0.8319 7.6601 0.3296 3.6103 0.7535 3.1080 0.4552 0.6122 1.0046 0.6279 0.9732 1.0674 1.0674 0.7064 0.3924 0.4395 0.8005 0.5965 0.4709 0.6750 0.6750 1.3656 0.5651 0.5494 0.5023 0.6122 0.2041 0.2825 0.9261 1.3185 0.8319 0.7378 0.9104 0.3139 1.2401 0.3610 0.8005 1.3656 0.6750 0.6122 1.0517 0.1884 0.7378 0.9889 0.8947 0.7064 0.3296 0.5965 0.8162 0.2198 0.7848 0.6436 0.2668 0.8476 0.5965 1.0046 1.1302 0.3924 0.6279 0.7535 0.6122 0.3453 0.3453 0.9104 0.7221 1.3342 0.3767 0.7064 0.3767
stearic acid 0.9993 0.9552 0.6604 1.4105 0.3281 0.5237 0.3845 3.2881 3.1633 1.5319 4.5986 0.4917 0.8668 2.7981 2.0964 0.7469 1.1215 0.5303 2.5064 0.6037 0.4917 1.4888 0.2438 1.8670 0.7031 0.8019 3.6382 1.2802 2.4809 1.0289 0.4346 0.5841 0.5057 0.2888 0.2367 1.2747 0.6696 0.8207 0.9200 1.2686 0.5358 0.7856 0.4840 0.5814 0.9792 0.3604 0.4319 0.4614 1.0047 0.4706 0.5748 0.9229 0.6667 0.6954 0.8564 0.6418 0.9882 1.0241 0.5159 0.9416 0.4924 0.6017 0.3912 0.4581 0.4824 1.6793 2.2144 1.9212 0.4613 0.7113 1.0993 1.3378 0.2946 0.9233 1.0870 0.4306 0.6589 0.4005 1.2914 3.3241 0.4331 0.2869 1.0089 0.6611 0.7310 0.4824 0.4295 0.7704 0.6255 0.8095 0.4367 0.5080
succinic acid 0.3554 1.2080 0.5920 0.5882 0.6438 0.5442 2.0981 0.3110 0.1853 4.0190 0.3877 0.5462 1.7757 0.6212 0.4404 1.1273 0.3352 0.3224 0.5637 1.3416 0.7214 0.3526 1.6510 0.4546 0.8410 1.0442 0.3220 1.8400 0.5168 0.8443 0.7084 1.4313 0.6492 0.7920 1.6784 0.4554 1.1535 1.3201 0.6026 0.8254 1.7693 0.9680 1.0091 3.6729 0.5148 1.0610 0.8283 0.9815 1.0428 0.7123 1.9821 0.5852 0.8836 0.8830 0.9590 0.7745 0.6892 0.4998 0.4159 1.2295 1.4087 1.1780 0.5943 1.4211 0.5839 1.1957 0.6289 4.5693 1.1336 1.6744 0.8090 1.0047 1.4189 0.5428 0.7930 1.5924 0.8937 0.9130 0.8566 0.5016 0.9509 0.6310 0.2289 2.3323 0.8834 0.9339 1.1208 0.3869 0.7060 1.3692 0.3481 0.7222
sulfuric acid 0.3426 0.3582 0.0609 5.9037 0.7338 0.7373 0.2817 5.0238 7.2166 3.2727 1.1268 0.0400 0.0643 2.0902 0.4591 0.0313 1.1686 0.1252 0.2713 13.1915 0.0157 1.3755 0.0226 0.1478 0.0400 1.7181 0.1878 2.0745 7.6861 0.0504 0.0887 3.3561 0.1026 0.0139 0.0209 0.1478 0.0330 0.0869 0.0365 0.2069 0.0348 0.0678 0.0157 0.1461 0.0922 0.0226 0.0261 0.0417 0.0452 0.0243 0.0348 0.0765 1.6398 0.4347 0.0278 0.0330 0.1774 0.0435 1.2642 0.1217 2.2554 0.0209 0.0574 0.0209 0.0313 0.9234 0.6121 0.8016 0.0348 1.5703 0.1148 0.1200 5.4098 0.8069 0.0991 0.0452 0.0869 0.0087 3.7144 1.3842 0.0226 0.0226 0.2330 1.0399 0.2765 0.0226 0.0278 0.2261 0.8069 0.9981 0.0904 5.8341
tagatose 0.5000 0.8115 7.4888 0.8051 1.1123 1.3791 0.3049 0.8790 0.2051 0.4591 0.2671 4.4056 1.3676 0.3581 0.6463 1.0802 0.8005 0.7109 1.4419 0.6050 0.8402 6.3163 0.1579 0.2082 1.2886 2.0816 0.1129 0.3906 1.3858 0.3806 0.5443 0.6205 0.5679 1.8426 1.1050 0.7687 1.7232 0.2296 0.3858 0.3402 0.2940 0.9795 1.6291 0.2085 0.8958 0.2242 0.8905 0.2483 0.7968 0.6267 0.1415 0.5344 0.6041 0.3478 2.7522 0.3711 1.2244 1.2894 1.8499 0.2376 0.7278 0.1771 0.7163 0.5014 0.2740 0.2034 3.9473 1.5799 0.3341 1.9370 0.1683 0.3812 0.9080 0.6445 0.4545 0.4045 0.3428 0.6074 4.7953 0.2660 3.6731 0.4779 0.2692 0.1882 0.6039 0.2417 0.5979 0.4507 0.2570 0.9073 0.1557 1.7424
tartaric acid 2.3358 0.6119 8.2915 0.0223 0.0274 0.0297 1.6653 0.0576 0.0170 0.0217 0.0589 0.0055 2.6719 0.0652 0.1188 0.0176 0.1166 2.2274 0.3055 1.1549 0.5271 0.0892 0.0185 0.0089 0.6013 2.6494 0.0355 0.0939 0.3901 0.0106 2.8094 0.0187 0.0102 0.0253 0.0130 0.4332 0.0106 0.0127 0.1009 0.0064 0.0102 0.0482 0.1001 0.0064 0.0115 0.0072 0.0125 0.0081 0.0140 0.2592 0.0302 0.0370 0.0170 0.0134 0.0495 0.0240 0.0327 0.0164 0.3469 0.0195 0.0210 0.0098 0.7232 0.0070 0.1171 0.1217 0.3693 0.0720 0.0127 0.0255 0.0159 0.0100 0.0408 0.0472 0.2173 0.0115 0.1972 0.0147 0.0136 0.0363 20.8945 0.1419 0.0153 0.0121 37.4753 0.0174 0.0144 0.0191 0.2520 0.0429 2.0966 0.1831
taurine 0.0200 0.0382 0.3237 0.4649 0.5401 0.4000 0.0539 0.0461 0.0352 0.0261 0.1352 0.0127 0.1236 0.0709 0.1533 0.0127 0.0200 0.0182 0.0697 0.0818 0.0400 0.0570 0.3528 0.1091 0.0461 0.0758 0.4503 0.0709 0.0873 0.8080 1.1256 1.3704 2.1590 2.4111 0.0788 1.0268 0.4025 1.5395 0.8061 0.2964 0.3461 1.3347 0.2649 1.9511 1.8305 0.6849 1.1510 0.4103 1.0540 1.0722 0.8255 1.8317 2.9354 2.1384 1.0868 2.4281 0.7843 2.3311 0.0430 0.1940 0.9480 0.5516 0.1546 2.0760 0.4455 0.6734 1.9772 0.2467 0.9516 1.3165 2.3881 0.3485 7.4844 0.9189 0.6061 0.7504 0.9971 0.3322 0.0327 0.7874 5.2848 0.5667 6.4994 0.1218 0.2582 0.3709 0.7073 0.8237 2.6209 0.1491 2.3578 7.5947
threitol 0.8600 0.7307 0.7844 1.8586 0.9538 2.1360 0.6778 1.5216 0.4354 0.4819 0.5759 0.5114 1.0063 0.5285 0.4677 1.1935 1.1984 0.9786 0.8180 1.0490 0.8207 1.7252 0.9997 0.9392 1.3717 0.9618 0.6608 0.6036 0.7486 0.6711 1.0963 5.4366 0.6483 0.9564 0.9885 0.8073 0.8046 0.6500 0.3517 0.6345 1.1201 0.8237 1.2076 1.9777 0.5492 1.0462 1.0317 0.8378 0.4709 0.4879 0.3094 0.8363 1.8345 0.6503 1.6580 0.7514 1.3329 0.5325 0.9137 0.6202 1.1101 0.8490 0.8728 0.5593 1.7378 1.1679 0.7949 0.9652 0.4821 0.7004 0.4560 4.8009 2.4418 0.6300 0.7530 0.6460 0.8049 1.2009 0.6906 0.4781 0.8777 0.5931 1.7309 0.4404 0.6769 0.8996 0.8432 0.8405 0.9632 1.1537 0.5438 0.6586
threonic acid 0.4462 0.5342 0.6264 2.2685 0.5379 0.6078 1.0343 0.8335 0.6488 3.0258 1.6685 0.5683 0.2532 1.1223 1.2499 0.5276 1.5059 1.2106 2.4035 0.7190 0.7991 2.5489 1.3896 1.4475 1.4357 0.6728 1.7281 2.2111 1.8185 0.5170 1.6850 0.8065 0.6088 1.0327 0.8906 1.2524 0.7101 1.3398 1.1043 0.2596 0.8480 1.5446 0.7738 0.6164 1.3498 0.6389 0.8287 0.8102 0.6170 1.6706 0.3144 0.9648 1.0274 0.8307 0.8665 0.7816 0.8504 0.7594 0.6098 0.2815 1.9025 0.8263 0.8081 0.6082 0.8569 0.6221 0.4649 0.7975 0.4546 0.5490 0.4969 0.9580 0.5817 1.2966 1.2304 0.6188 1.3006 0.8391 0.7293 0.3714 1.7326 0.6944 1.8482 1.3680 0.5361 1.0199 0.7739 0.3790 0.7331 1.8486 0.3149 1.4032
threonine 0.6151 0.4866 0.4506 0.1465 0.8960 0.5078 0.6844 0.6961 0.0915 0.0751 0.3475 1.0330 1.1425 0.6268 0.7178 1.3239 0.4173 0.5982 0.2343 0.0815 1.5270 0.2555 1.4302 0.2999 0.2481 0.6030 0.3099 0.4126 0.1978 0.3390 0.5305 0.0640 1.5646 2.1961 2.1035 1.0832 0.5226 0.4951 3.2513 0.5802 1.1589 0.9410 2.0628 0.5057 0.8664 4.3060 1.3059 0.8542 0.8875 2.3955 2.9339 0.3560 0.8902 1.2350 0.1888 2.0041 0.3147 0.6813 1.4323 0.5739 0.8061 0.9378 1.3133 2.5224 1.3181 1.7798 0.4385 0.0280 3.0519 1.6222 0.5369 0.1497 1.0922 0.8558 0.7897 3.0244 0.8939 0.6606 0.1883 0.4649 1.7603 0.9008 0.3792 0.7511 0.5300 2.1982 2.4040 3.1185 0.5152 0.4602 0.4501 0.9775
threose 0.4992 0.8208 0.4548 3.5828 0.2440 0.1109 5.2134 0.7654 0.9761 3.7159 2.4292 0.6101 0.6988 0.9096 0.7876 0.2662 2.4736 0.3217 0.9650 0.7099 0.5435 4.4037 1.7304 1.7304 0.8763 0.3882 2.7842 4.4591 1.8081 0.2440 1.9412 0.1997 0.2218 0.9539 0.1331 0.8874 0.6323 1.7970 0.5657 0.8319 0.7765 0.6544 0.9429 0.1886 0.5546 0.4437 0.5546 0.3771 0.2884 3.3055 0.1553 0.3328 0.4770 0.3660 0.8319 0.4881 0.9539 0.7432 0.6212 0.8541 1.4309 0.2218 0.5324 0.4770 0.7321 0.5879 1.7304 0.5213 0.2884 0.2551 0.3328 0.6877 0.2440 1.6195 1.0205 0.2773 0.7986 0.3328 0.4548 0.9207 2.6733 0.4104 1.2867 0.6766 0.4326 0.4437 0.2773 0.5102 0.2995 2.2185 0.5213 1.1869
thymine 0.8042 1.2089 1.0307 1.4760 0.9901 0.8657 0.6889 1.0844 1.0766 1.6083 1.6175 0.3615 0.7020 1.0189 1.6542 0.6863 0.2462 1.3045 1.0923 3.8662 1.0294 0.9522 0.3890 0.7609 1.0229 2.2265 1.3555 1.3595 1.0857 0.6955 1.3058 1.1892 1.1604 0.3811 0.3733 0.9783 0.3903 1.4328 0.9076 1.0962 3.3581 1.1211 0.4112 2.0065 0.6693 0.6143 1.5350 0.5894 1.1015 0.3130 0.3012 2.4609 1.3293 0.7701 0.5723 0.0655 1.7642 1.1866 0.7806 1.0975 0.8421 1.1106 0.4767 0.5527 1.3516 0.7531 1.0059 2.1099 0.2318 0.1087 1.1434 1.0465 0.1519 1.4328 0.8736 0.1716 1.0150 0.1598 0.6994 1.4944 0.7557 0.1506 1.0255 0.6496 1.2102 0.7767 0.3274 2.0903 1.0674 0.5606 0.3772 0.7544
trehalose 0.2418 0.2695 0.9036 0.1922 1.2246 4.9065 0.1803 0.4498 1.5457 0.2378 0.4419 0.3745 0.3230 0.3270 16.9467 0.5925 0.1823 0.7451 0.4003 5.9270 0.3646 0.3527 0.8937 0.3706 0.3230 0.6163 0.5628 1.0740 0.5846 0.3587 0.3824 0.2636 0.4280 0.5548 2.1738 0.7431 0.3745 4.3437 1.1236 0.3349 0.7907 1.1355 0.7213 0.4003 1.1156 0.2675 0.5648 0.4201 0.3844 0.4439 0.5073 1.6289 1.3396 1.4426 0.8243 0.7114 0.3824 0.6183 0.3071 0.4954 5.3622 0.5331 0.6123 0.6678 0.5212 0.5925 2.9447 0.4181 1.5100 0.9730 0.4320 0.3607 0.6123 0.4597 0.6222 0.3983 0.4994 0.0674 0.8759 0.3547 0.6381 0.3924 0.6084 0.2596 0.8858 0.3844 0.5390 0.7590 0.5132 0.3230 0.2754 0.4677
tryptophan 0.5258 0.6409 0.9064 0.3435 0.9255 1.0486 0.8707 0.6596 0.1223 0.3831 0.1378 0.5109 0.6383 0.4569 0.8837 1.0304 0.6687 0.4667 0.4073 0.1058 0.6305 0.2621 1.0531 1.0442 0.2232 0.9478 0.2439 0.4046 0.1068 1.8730 0.8090 0.3869 2.1442 0.6821 2.1904 0.9199 1.5240 0.8403 1.6275 0.2581 1.1983 1.3352 1.7082 1.1763 1.0351 5.2679 1.6847 0.9101 1.3962 1.0694 1.5219 0.4223 1.4233 1.3800 0.7259 1.7262 0.6378 1.4113 1.0022 0.4277 1.0036 1.2927 1.5794 1.6290 1.1116 0.4862 0.5944 1.2695 1.7204 0.9523 0.6228 0.4145 1.3883 1.1990 0.6439 1.2091 0.7878 1.2894 0.2934 0.4953 1.4268 1.3746 0.3787 1.5944 0.8555 1.6716 2.1059 2.3360 0.7020 0.8230 0.8074 0.5773
tyrosine 0.5622 0.7695 0.7063 0.5674 1.3258 1.3308 0.6943 1.5664 0.3522 0.4613 0.5097 0.8579 0.8522 0.8920 1.1019 0.9973 1.0156 0.6782 0.6925 0.3958 0.8506 0.4883 0.6802 0.8483 0.5474 1.6615 0.5051 0.8031 0.5982 1.5585 0.7869 1.4733 2.1599 0.8638 1.8884 0.6915 0.8876 0.6914 1.2594 0.4797 1.1869 0.9112 1.2950 0.6633 0.7684 3.2336 1.4031 0.7174 1.4709 0.8437 1.7016 0.6394 1.4072 1.6497 0.6476 1.5447 0.4647 0.9966 0.6509 0.3837 1.4319 0.9166 1.2019 1.5234 0.9112 0.7765 0.6679 1.6882 2.1616 1.0902 0.8113 0.3245 1.0139 1.4011 0.7928 1.1060 0.8768 1.5562 0.5357 0.4880 1.0641 1.1797 0.4680 1.2477 1.1756 1.4613 1.0752 1.7570 0.8619 0.7661 0.4555 0.5805
UDP-glucuronic acid 2.0986 0.3330 0.9262 0.4794 1.6458 0.6207 0.7126 0.7904 0.6359 0.4583 1.7427 0.4015 0.5958 0.3705 1.3415 1.1656 4.6288 0.2827 1.9124 7.5181 0.4568 0.6631 0.2748 0.1940 3.4339 0.7978 1.1188 0.7530 1.6985 0.3740 0.9300 0.5952 0.1902 1.2361 1.6903 2.1597 0.2833 0.3263 0.1958 1.3020 0.6383 0.2646 1.3699 0.5010 0.3041 0.6898 0.7296 0.7468 0.3752 0.2350 0.3324 0.4875 1.8349 1.0044 0.6204 0.2075 0.3649 2.0626 0.4861 0.7761 0.1999 1.5566 0.3488 0.2865 4.9794 0.3260 9.4701 0.6283 0.2713 0.4536 0.5976 1.1715 0.2505 1.0172 0.3497 0.2754 0.1967 0.2019 0.5031 0.2853 0.4709 0.3196 0.6345 0.3222 0.3784 0.8510 0.3084 1.1457 0.4033 1.9116 0.2467 0.2730
uracil 0.1696 0.3819 1.2931 0.5955 0.5483 0.2742 2.1739 0.1005 0.2151 0.6346 0.5871 0.9302 0.2427 0.3334 0.1812 0.7038 0.9526 0.5588 0.4110 0.2846 0.2753 0.3258 1.4895 0.0813 0.2870 0.7619 0.2058 0.1884 0.5750 0.5834 1.2847 1.1265 1.8101 0.6419 0.5921 1.0051 2.1968 2.0090 2.1657 0.3854 1.9312 1.0866 0.9289 1.4131 0.9701 2.5140 2.6050 2.1657 0.6324 0.9095 0.3103 0.3580 1.1177 0.9263 0.2367 0.5166 0.8937 0.4259 0.5345 0.7416 1.8662 0.9218 2.8564 0.8609 1.2107 0.8545 0.6812 5.2976 0.4531 1.4293 0.4633 0.3457 0.5302 1.0899 0.7964 0.8538 0.8844 0.4158 1.3889 2.2993 0.6033 0.5845 1.0206 0.7315 0.4037 1.6105 1.1373 5.1966 1.2914 0.7992 0.4434 1.8977
urea 0.2530 0.2059 3.2095 1.0123 2.2784 0.8568 0.2721 0.3023 0.0795 2.2187 0.1077 0.4702 0.1960 3.5431 0.2760 0.3415 0.1758 1.7936 0.1792 0.9821 0.3373 0.1414 0.5216 0.1021 1.1608 0.3410 1.3322 1.5143 4.1177 0.3469 0.1696 0.1667 0.1400 0.4209 1.0441 3.2407 0.3101 2.9951 0.8593 0.1689 0.4950 0.3546 0.2144 2.4921 0.3113 1.0611 3.5535 0.4301 0.2769 2.0146 1.4087 3.3479 0.3219 2.4366 0.1981 0.9152 0.3020 0.4160 0.2319 0.2562 2.0766 0.1894 0.7090 3.3100 0.2518 3.9510 2.8401 0.2139 0.8197 0.2758 0.1740 0.0918 0.0778 0.1833 0.7973 1.6536 0.7948 0.2028 0.3574 0.2029 0.6728 2.0164 1.0211 2.4816 0.2946 0.3723 0.9035 0.2958 1.5691 1.7585 2.1669 0.0522
uric acid 1.1955 1.0691 1.1355 1.5795 0.6529 0.6286 0.2456 0.7168 0.7809 0.9908 0.7618 1.0671 0.9499 1.2266 0.8504 1.1162 0.9551 1.3260 0.9286 1.3977 1.0412 0.5880 0.5449 1.5782 0.6822 0.9663 1.1512 0.7300 1.3765 1.4283 0.0023 1.5937 0.6597 0.4767 0.4527 1.4115 0.6970 1.2660 1.1500 1.6270 1.4506 1.0480 0.3804 1.0720 1.7177 0.4959 0.7352 0.7545 1.3682 0.4887 1.0285 1.5716 0.6967 1.2997 0.8883 0.6297 1.5986 1.8219 1.0864 1.2455 0.6996 1.4193 0.7771 1.1101 1.1124 1.4175 0.9993 1.1445 0.6350 0.2637 0.9131 0.8602 0.3005 1.1665 1.4582 0.6568 1.2077 0.6990 1.2812 1.5114 0.7004 0.5424 1.4868 1.3945 1.0447 0.4378 0.9544 0.3829 1.6312 0.9739 1.4680 0.9738
uridine 1.9243 0.5354 1.1594 0.4066 0.3422 4.9355 0.9702 2.4356 0.6441 1.9565 2.0773 0.3704 0.4549 0.3019 1.2077 0.4589 1.0628 1.0064 1.1675 1.2842 1.7391 4.3921 0.2335 0.4710 3.1763 0.6401 3.9814 0.6159 1.0105 1.0789 0.7287 0.9299 0.3301 0.8655 0.1973 1.2359 0.2375 0.3824 0.7488 0.7729 0.5918 0.1047 2.9589 0.5717 0.4589 0.5676 0.7327 0.2295 1.5096 0.6240 0.2375 0.9058 1.9646 0.4549 0.6481 1.0185 0.8253 2.1779 1.4291 0.6522 2.3792 1.2520 0.4589 2.1900 0.4066 0.1932 0.4710 0.7609 0.8374 0.5233 0.2053 0.1570 0.3261 0.7488 0.7689 0.3543 0.6965 0.4147 0.6361 0.5596 1.8478 0.4670 0.5717 0.1932 1.2520 1.6465 0.9541 0.7448 0.8494 0.6119 0.5596 0.8293
urocanic acid 0.5499 0.5163 2.2249 1.3265 2.0989 0.7724 1.4189 0.0798 4.4707 0.8144 0.6087 0.8144 0.7766 1.0285 0.9235 1.8806 0.9193 0.6297 0.4576 1.1166 1.3475 0.6465 2.0402 0.5499 1.5910 0.6633 0.2477 0.3400 0.7892 0.7094 1.2594 2.1367 0.7598 1.0285 1.3055 0.7430 0.8606 0.9571 1.2929 0.6675 1.1292 0.9067 0.6423 0.9235 0.7556 1.6791 0.9949 1.0495 1.1796 1.2174 0.6339 0.9151 0.0840 0.2477 0.8899 1.7379 1.2845 1.1922 0.7682 0.5037 1.6833 0.8983 3.1232 0.9613 0.6465 1.1964 0.8732 0.7976 1.1376 0.7388 0.6297 0.3862 0.4534 0.5667 0.6297 1.0956 0.6717 1.4273 0.1847 0.5499 0.2057 1.0243 1.1712 1.0327 1.1754 0.5625 1.7505 0.3778 1.1040 1.3013 0.7052 0.8396
valine 0.4890 0.5363 0.9947 0.8437 0.8753 0.6301 0.8117 2.1165 0.4822 0.5800 0.5815 1.2336 0.7573 1.2543 0.6925 1.3393 0.8153 1.2402 0.4951 0.0976 0.8345 0.3809 1.1856 0.6548 0.6820 1.2977 0.8180 0.9542 1.4092 0.6536 1.0117 0.7192 0.9848 1.2652 1.5342 1.1661 0.5400 0.9590 1.4031 0.5259 1.2628 1.1846 0.7993 1.3728 0.7706 1.6238 1.5447 0.8413 1.0858 1.1472 1.5551 1.1115 1.1853 1.5782 0.6293 1.9985 0.7515 1.2429 0.5053 0.4941 2.0203 0.8134 1.0515 1.8601 0.9333 1.4857 1.4369 0.5106 2.2133 1.3883 0.8141 0.4310 0.4399 0.9488 0.8284 1.6423 0.8311 0.8726 0.8476 0.3613 0.8012 1.4565 0.8044 0.9600 0.6395 0.8294 1.6651 1.3422 1.1261 0.7786 0.7364 0.5997
vanillic acid 4.3493 0.2223 8.5505 0.2738 0.3576 2.0297 0.3898 3.0091 0.7764 0.6347 2.3938 0.3383 0.5896 2.3454 0.7088 0.3190 0.7249 0.6798 0.7829 0.3737 3.2024 1.0503 0.0999 0.1772 1.7526 0.9343 0.7571 0.3479 7.8256 0.4833 0.3318 0.3318 0.4027 1.3016 0.9021 0.9601 0.5090 0.7732 1.4401 0.7184 0.9118 1.7462 1.1695 0.2062 1.4305 0.3737 0.7603 0.3479 0.7088 0.7088 0.4478 0.4220 0.7378 0.6669 0.9440 1.0277 0.3608 0.6701 0.6443 0.4382 1.8042 0.6895 0.3383 0.5960 0.5606 0.5702 2.2037 0.4897 0.8634 0.7958 0.4027 0.3093 0.2738 0.4446 1.4433 0.4285 1.4401 0.3318 0.1965 1.0857 0.6121 0.1579 0.8666 0.3544 2.0265 0.7056 0.4800 0.9085 0.4736 0.3190 0.2577 0.6959
xanthine 0.3800 1.0315 0.6331 0.8062 1.2667 0.3989 2.5161 0.0705 0.3942 0.4610 0.3021 1.2741 0.3031 0.2837 0.2347 1.3804 0.6868 0.8015 0.3437 0.7341 0.7762 0.1442 2.7366 0.9978 0.7347 0.3873 0.4621 0.4947 0.6294 0.9541 2.6634 1.3704 3.0692 2.2919 0.6936 0.8578 1.1941 1.2772 0.6568 0.7831 1.4099 0.4421 0.8589 2.1829 0.9415 2.9639 1.7219 1.4825 0.5363 0.6999 0.6147 1.0757 0.8410 0.5557 0.6868 1.2057 0.8794 0.9915 0.3563 0.6847 2.1072 0.6573 1.8061 0.5084 1.2278 0.6347 0.6315 0.6410 2.6155 1.3688 0.6678 0.5542 2.1972 0.6952 0.5252 1.3209 0.4247 1.5430 0.4800 0.5257 0.6631 1.1825 0.3984 1.4835 0.6231 1.7593 1.1409 0.3426 1.3288 1.2609 1.0836 0.9931
xanthosine 0.5913 0.4462 0.6021 1.2364 1.3063 0.5645 1.0160 0.5483 0.9676 0.4247 1.7095 1.0590 0.7365 0.6021 0.8494 0.9945 1.4783 1.3063 0.9408 0.9838 1.6826 0.4408 1.7041 1.0106 0.8332 0.8010 1.0160 0.9945 0.5214 1.0698 2.6072 1.5375 1.3332 1.7525 1.2364 0.5214 1.3117 0.0968 0.3225 0.9192 1.0644 0.7203 1.2095 1.5482 0.5322 1.4407 1.6235 0.8171 0.3924 0.7042 0.8977 0.6827 0.6505 0.7526 2.0213 1.1773 1.1773 1.1020 0.2527 1.0160 1.2955 0.5860 1.3923 0.2312 1.0644 0.4677 0.9031 0.9945 1.0966 0.8010 1.1020 0.8816 3.1018 1.1181 0.6397 1.1665 0.5860 1.6396 0.9408 0.9354 0.5537 0.7311 0.9891 1.1827 1.0321 0.7956 1.3816 0.6666 1.1128 1.5536 0.4623 0.7365
xylitol 0.5952 1.1342 1.2188 0.9007 1.7169 0.8097 1.0266 0.2586 0.1252 0.8973 1.3319 0.9152 0.4596 0.5005 1.3088 1.1301 0.9655 0.3202 0.5382 1.5826 0.6485 0.5746 2.2450 0.7644 1.0312 0.8369 0.5076 0.3843 0.8946 0.8402 1.1030 1.2461 1.3238 1.2108 1.4193 0.8719 0.8177 0.7624 1.1967 0.6021 0.4457 0.7657 1.5190 1.2674 0.7220 1.2744 1.3280 2.4517 0.8459 0.7199 0.4481 1.0435 1.5608 0.9691 0.6627 0.9475 0.7622 1.2930 0.4241 0.3831 1.6764 0.8501 0.9460 0.8847 0.9295 0.9597 1.0096 1.4671 1.2285 0.7525 2.4695 1.1712 4.1124 0.8033 0.6844 0.8378 0.7155 0.9147 0.7242 0.5406 0.9793 1.2910 0.7744 1.0198 1.0283 1.1742 1.6254 0.7203 0.8154 0.8192 0.5539 0.6707
xylonic acid 1.3860 0.7003 0.8353 1.0103 0.3502 3.1806 4.0086 1.0031 0.3210 0.2845 0.8572 0.2590 0.6967 0.4778 0.8353 1.0395 0.7769 1.8711 1.0067 0.5106 0.5070 1.3131 0.3429 0.3064 0.8389 0.6128 0.5435 0.3647 1.3860 1.3642 4.6359 0.6383 0.1897 0.5763 1.5502 0.8863 0.3684 0.5216 0.8097 0.8572 0.6055 1.7253 2.7137 0.7477 1.1307 0.4705 0.8097 0.5690 1.6377 1.1635 0.3465 0.9265 1.2219 1.4407 1.5575 0.6164 0.9228 1.4152 0.9775 0.2590 1.2037 2.4511 0.4851 0.5216 0.8170 1.0833 0.1532 1.4298 0.5836 0.9739 0.9775 0.7441 0.6456 0.9338 1.5283 0.2079 0.9447 1.6596 1.5246 0.4888 1.1088 0.5216 1.0176 0.2553 1.5356 2.0572 0.4669 0.6602 0.5070 2.3052 0.1641 0.7623
xylose 0.1332 0.2335 0.4708 5.3440 0.2257 6.5127 0.4188 0.1281 1.4212 0.4324 1.0788 0.6334 3.6791 1.7307 0.5320 0.5704 0.3745 0.3334 0.5648 0.5084 0.3660 8.9213 0.5492 0.3423 1.0084 0.4460 0.4157 0.3466 2.4034 0.6575 1.1185 0.2839 0.3379 0.5463 0.1940 0.4937 0.3973 0.5285 0.2602 0.5486 0.5583 1.2108 2.7286 1.1036 0.5271 0.5200 0.6850 0.1783 0.4304 0.7696 0.3564 0.4113 0.9560 0.5947 0.5638 0.6283 3.2802 0.4529 0.4382 0.3026 0.6580 1.4288 0.8790 0.6215 4.4280 1.2946 0.2875 0.5623 0.7715 0.5888 0.7660 2.3491 3.6214 0.6074 0.5227 0.5292 0.7115 0.3887 0.6190 0.3950 1.3511 0.4488 0.9786 0.2817 0.7595 0.7146 0.6249 0.5415 0.7263 0.6825 0.3650 0.3082
xylulose NIST 0.6869 0.8041 1.1066 1.4510 1.6081 0.8856 1.2639 0.3738 0.5452 0.8844 0.6315 1.0018 0.4590 0.4906 1.2559 1.3157 1.0518 0.8169 0.6541 1.3531 1.0158 0.5862 2.0830 0.9310 0.8533 0.8319 0.5418 0.5252 0.9432 0.9750 1.1153 1.0934 1.1779 1.4080 1.4324 0.8738 1.1699 1.1703 0.8065 0.6491 0.9596 0.3868 1.3263 1.3375 1.0084 1.3996 1.5472 1.4340 0.8994 1.0654 0.6327 1.2781 1.4774 1.0914 0.5570 0.4122 1.0132 1.1179 0.6052 0.4322 1.6165 1.0692 1.1096 0.9186 0.8770 0.8029 0.2085 1.4566 2.6857 0.9030 1.9338 0.7975 1.0110 0.7735 0.2135 1.2329 0.2697 1.1511 0.7225 0.6128 1.1471 1.4354 0.8850 1.2991 0.4522 1.4100 1.7941 0.7497 1.1253 1.1849 0.6385 0.7079
Run Hierarchial cluster analysis on this study | Run Heatmap cluster analysis on this study

Factors:

F1Cohort:CSMC | Treatment:ICPBS Urine-IC12 | SubCondition:SEVERE
F2Cohort:CSMC | Treatment:ICPBS Urine-IC14 | SubCondition:SEVERE
F3Cohort:CSMC | Treatment:ICPBS Urine-IC19 | SubCondition:SEVERE
F4Cohort:CSMC | Treatment:ICPBS Urine-IC20 | SubCondition:SEVERE
F5Cohort:CSMC | Treatment:ICPBS Urine-IC21 | SubCondition:SEVERE
F6Cohort:CSMC | Treatment:ICPBS Urine-IC22 | SubCondition:SEVERE
F7Cohort:CSMC | Treatment:ICPBS Urine-IC30 | SubCondition:SEVERE
F8Cohort:CSMC | Treatment:ICPBS Urine-IC31 | SubCondition:SEVERE
F9Cohort:CSMC | Treatment:ICPBS Urine-IC32 | SubCondition:SEVERE
F10Cohort:CSMC | Treatment:ICPBS Urine-IC48 | SubCondition:SEVERE
F11Cohort:CSMC | Treatment:ICPBS Urine-IC52 | SubCondition:SEVERE
F12Cohort:CSMC | Treatment:ICPBS Urine-IC53 | SubCondition:SEVERE
F13Cohort:CSMC | Treatment:ICPBS Urine-IC5 | SubCondition:SEVERE
F14Cohort:CSMC | Treatment:ICPBS Urine-IC9 | SubCondition:SEVERE
F15Cohort:CSMC | Treatment:Matched control-C10 | SubCondition:n/a
F16Cohort:CSMC | Treatment:Matched control-C13 | SubCondition:n/a
F17Cohort:CSMC | Treatment:Matched control-C15 | SubCondition:n/a
F18Cohort:CSMC | Treatment:Matched control-C16 | SubCondition:n/a
F19Cohort:CSMC | Treatment:Matched control-C17 | SubCondition:n/a
F20Cohort:CSMC | Treatment:Matched control-C18 | SubCondition:n/a
F21Cohort:CSMC | Treatment:Matched control-C26 | SubCondition:n/a
F22Cohort:CSMC | Treatment:Matched control-C27 | SubCondition:n/a
F23Cohort:CSMC | Treatment:Matched control-C28 | SubCondition:n/a
F24Cohort:CSMC | Treatment:Matched control-C33 | SubCondition:n/a
F25Cohort:CSMC | Treatment:Matched control-C40 | SubCondition:n/a
F26Cohort:CSMC | Treatment:Matched control-C45 | SubCondition:n/a
F27Cohort:CSMC | Treatment:Matched control-C49 | SubCondition:n/a
F28Cohort:CSMC | Treatment:Matched control-C50 | SubCondition:n/a
F29Cohort:CSMC | Treatment:Matched control-C51 | SubCondition:n/a
F30Cohort:INHA | Treatment:ICPBS Urine-IC 10 | SubCondition:SEVERE
F31Cohort:INHA | Treatment:ICPBS Urine-IC 11 | SubCondition:MODEST
F32Cohort:INHA | Treatment:ICPBS Urine-IC 12 | SubCondition:MODEST
F33Cohort:INHA | Treatment:ICPBS Urine-IC 13 | SubCondition:MODEST
F34Cohort:INHA | Treatment:ICPBS Urine-IC 14 | SubCondition:SEVERE
F35Cohort:INHA | Treatment:ICPBS Urine-IC 15 | SubCondition:SEVERE
F36Cohort:INHA | Treatment:ICPBS Urine-IC 16 | SubCondition:SEVERE
F37Cohort:INHA | Treatment:ICPBS Urine-IC 17 | SubCondition:MODEST
F38Cohort:INHA | Treatment:ICPBS Urine-IC 18 | SubCondition:MODEST
F39Cohort:INHA | Treatment:ICPBS Urine-IC 19 | SubCondition:SEVERE
F40Cohort:INHA | Treatment:ICPBS Urine-IC 1 | SubCondition:SEVERE
F41Cohort:INHA | Treatment:ICPBS Urine-IC 20 | SubCondition:SEVERE
F42Cohort:INHA | Treatment:ICPBS Urine-IC 21 | SubCondition:MODEST
F43Cohort:INHA | Treatment:ICPBS Urine-IC 22 | SubCondition:INTERMEDIATE
F44Cohort:INHA | Treatment:ICPBS Urine-IC 24 | SubCondition:MODEST
F45Cohort:INHA | Treatment:ICPBS Urine-IC 25 | SubCondition:MODEST
F46Cohort:INHA | Treatment:ICPBS Urine-IC 26 | SubCondition:MODEST
F47Cohort:INHA | Treatment:ICPBS Urine-IC 27 | SubCondition:INTERMEDIATE
F48Cohort:INHA | Treatment:ICPBS Urine-IC 28 | SubCondition:MODEST
F49Cohort:INHA | Treatment:ICPBS Urine-IC 29 | SubCondition:SEVERE
F50Cohort:INHA | Treatment:ICPBS Urine-IC 2 | SubCondition:SEVERE
F51Cohort:INHA | Treatment:ICPBS Urine-IC 30 | SubCondition:INTERMEDIATE
F52Cohort:INHA | Treatment:ICPBS Urine-IC 31 | SubCondition:SEVERE
F53Cohort:INHA | Treatment:ICPBS Urine-IC 32 | SubCondition:MODEST
F54Cohort:INHA | Treatment:ICPBS Urine-IC 33 | SubCondition:MODEST
F55Cohort:INHA | Treatment:ICPBS Urine-IC 34 | SubCondition:SEVERE
F56Cohort:INHA | Treatment:ICPBS Urine-IC 35 | SubCondition:SEVERE
F57Cohort:INHA | Treatment:ICPBS Urine-IC 36 | SubCondition:SEVERE
F58Cohort:INHA | Treatment:ICPBS Urine-IC 37 | SubCondition:MODEST
F59Cohort:INHA | Treatment:ICPBS Urine-IC 38 | SubCondition:INTERMEDIATE
F60Cohort:INHA | Treatment:ICPBS Urine-IC 39 | SubCondition:SEVERE
F61Cohort:INHA | Treatment:ICPBS Urine-IC 3 | SubCondition:SEVERE
F62Cohort:INHA | Treatment:ICPBS Urine-IC 40 | SubCondition:INTERMEDIATE
F63Cohort:INHA | Treatment:ICPBS Urine-IC 41 | SubCondition:MODEST
F64Cohort:INHA | Treatment:ICPBS Urine-IC 42 | SubCondition:INTERMEDIATE
F65Cohort:INHA | Treatment:ICPBS Urine-IC 43 | SubCondition:INTERMEDIATE
F66Cohort:INHA | Treatment:ICPBS Urine-IC 4 | SubCondition:INTERMEDIATE
F67Cohort:INHA | Treatment:ICPBS Urine-IC 5 | SubCondition:MODEST
F68Cohort:INHA | Treatment:ICPBS Urine-IC 6 | SubCondition:SEVERE
F69Cohort:INHA | Treatment:ICPBS Urine-IC 7 | SubCondition:MODEST
F70Cohort:INHA | Treatment:ICPBS Urine-IC 8 | SubCondition:INTERMEDIATE
F71Cohort:INHA | Treatment:ICPBS Urine-IC 9 | SubCondition:MODEST
F72Cohort:INHA | Treatment:Matched control-C 10 | SubCondition:n/a
F73Cohort:INHA | Treatment:Matched control-C 11 | SubCondition:n/a
F74Cohort:INHA | Treatment:Matched control-C 12 | SubCondition:n/a
F75Cohort:INHA | Treatment:Matched control-C 13 | SubCondition:n/a
F76Cohort:INHA | Treatment:Matched control-C 14 | SubCondition:n/a
F77Cohort:INHA | Treatment:Matched control-C 15 | SubCondition:n/a
F78Cohort:INHA | Treatment:Matched control-C 16 | SubCondition:n/a
F79Cohort:INHA | Treatment:Matched control-C 17 | SubCondition:n/a
F80Cohort:INHA | Treatment:Matched control-C 18 | SubCondition:n/a
F81Cohort:INHA | Treatment:Matched control-C 19 | SubCondition:n/a
F82Cohort:INHA | Treatment:Matched control-C 1 | SubCondition:n/a
F83Cohort:INHA | Treatment:Matched control-C 20 | SubCondition:n/a
F84Cohort:INHA | Treatment:Matched control-C 21 | SubCondition:n/a
F85Cohort:INHA | Treatment:Matched control-C 2 | SubCondition:n/a
F86Cohort:INHA | Treatment:Matched control-C 3 | SubCondition:n/a
F87Cohort:INHA | Treatment:Matched control-C 4 | SubCondition:n/a
F88Cohort:INHA | Treatment:Matched control-C 5 | SubCondition:n/a
F89Cohort:INHA | Treatment:Matched control-C 6 | SubCondition:n/a
F90Cohort:INHA | Treatment:Matched control-C 7 | SubCondition:n/a
F91Cohort:INHA | Treatment:Matched control-C 8 | SubCondition:n/a
F92Cohort:INHA | Treatment:Matched control-C 9 | SubCondition:n/a
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