Metabolite_name RefMet_name SW_12_C SW_12_A SW_12_B SW_15_B SW_15_C SW_15_A SW_17_A SW_17_B SW_17_C SW_19_A SW_19_B SW_19_C Sea ice_1_A Sea ice_1_B Sea ice_1_C Meltwater_T-S_A Meltwater_T-S_C Meltwater_T-S_B SW_T-S_A SW_T-S_B SW_T-S_C Sea ice_2 Sea ice_T-S_A Sea ice_T-S_C Sea ice_T-S_B Meltwater_A Meltwater_C Meltwater_B SW_08_C SW_08_A SW_08_B Factors - Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.9 Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.25 Sampling_Date:11/12/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.75 Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.04 Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.095 Sampling_Date:11/15/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:2.2 Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.325 Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.325 Sampling_Date:11/17/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.64 Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.04 Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.15 Sampling_Date:11/19/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:1.5 Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.25 Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.5 Sampling_Date:11/19/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.5 Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.6 Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.6 Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62 Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62 Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.62 Sampling_Date:11/20/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.78 Sampling_Date:11/20/2018 | Latitude:NA | Longitude:NA | sample_vol_filtered_L:0.62 Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.44 Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.5 Sampling_Date:11/21/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:0.58 Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:0.725 Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:1.02 Sampling_Date:11/5/2018 | Latitude:64.78 | Longitude:64.05 | sample_vol_filtered_L:1.105 Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3 Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3.1 Sampling_Date:11/8/2018 | Latitude:64.78 | Longitude:64.07 | sample_vol_filtered_L:3.3 (3-Carboxypropyl)trimethylammonium (TMAB) 0.1585 0.1772 0.1124 0.1409 0.1687 0.1747 0.2179 0.1947 0.2359 0.2348 0.3533 0.2349 7.7643 1.7958 0.7888 0.2905 0.2471 0.3171 0.3217 0.2850 0.3314 2.1147 0.1968 0.3161 0.1718 0.0739 0.1369 0.1307 0.1435 0.1161 0.0903 4-Hydroxyisoleucine 0.7100 0.7650 0.4336 0.6377 0.6043 0.6034 2.2020 1.7865 2.2443 1.7375 1.6717 0.9409 20.0550 2.6773 2.4333 0.7565 0.7163 0.7642 2.9548 2.6374 3.0576 12.3175 2.2729 4.4895 2.8614 1.9780 1.3270 1.2125 0.4320 0.4472 0.4743 6-Methyladenine 6-Methyladenine 0.0012 0.0020 0.0016 0.0020 0.0022 0.0017 0.0047 0.0020 0.0030 0.0024 0.0050 0.0034 0.0096 0.0040 0.0127 0.0037 0.0046 0.0043 0.0100 0.0127 0.0080 0.0167 0.0071 0.0021 0.0074 0.0019 0.0011 0.0013 0.0011 0.0005 0.0024 Acetyl-L-carnitine CAR 2:0 0.2254 0.1910 0.1378 0.2094 0.2184 0.2239 0.4216 0.4226 0.3608 0.3347 0.3561 0.4124 5.9694 1.9827 1.1844 2.1215 2.0398 2.4046 1.6529 0.9988 1.4501 2.1785 0.3295 0.4984 0.2826 0.1159 0.2122 0.2246 0.1419 0.1301 0.0902 Adenine Adenine 0.1722 0.3281 0.1455 0.3352 0.2135 0.2186 0.3598 0.2355 0.2327 1.2543 0.7253 0.4633 15.1759 3.7100 2.6685 1.9705 1.1679 1.3478 1.5618 2.5514 1.7036 3.3167 0.6609 0.9496 0.6449 0.6480 0.6404 0.5583 0.1550 0.1181 0.2870 Adenosine Adenosine 0.8390 0.8940 0.6548 1.2275 1.1264 0.8195 2.0521 1.5673 1.4963 2.2472 1.2363 1.2958 93.4362 19.9524 10.7417 19.2142 13.5568 20.2567 8.4833 8.8086 6.1906 32.0623 8.4776 9.2366 8.2279 0.6395 0.8347 0.7374 0.4086 0.2474 0.3653 Adenosyl Homocysteine S-Adenosylhomocysteine 0.0683 0.0541 0.0205 0.0717 0.0541 0.0646 0.0817 0.2118 0.0667 0.0122 0.0383 0.0467 0.4472 0 0 0.7603 1.6792 1.6372 1.4300 0.8640 0.5431 0 0.1429 0.1834 0.2179 0.0100 0.0060 0.0050 0.0163 0.0130 0.0106 Alanine Alanine 53.7032 49.4434 31.1584 72.8121 75.4935 48.8998 126.8184 128.9104 114.1183 109.2363 122.7739 133.3451 159.6460 25.7045 13.8852 127.4350 125.6540 127.4300 508.3122 476.2383 683.2965 46.9612 133.8633 195.5072 109.8329 1.7432 3.0109 3.6008 24.6656 18.9961 19.7290 Anserine Anserine 0.0170 0.0144 0.0117 0.0238 0.0231 0.0220 0.0070 0.0070 0.0057 0.0090 0.0081 0.0062 0.1029 0.0252 0.0252 0.0367 0.0113 0.0318 0.0094 0.0094 0.0075 0.0081 0.0088 0.0078 0.0067 0.0445 0.0317 0.0292 0.0108 0.0104 0.0098 Arginine Arginine 14.0420 3.2666 2.3107 3.7070 17.4571 14.0501 6.9206 22.3935 7.5998 3.4515 6.2156 23.1950 148.7331 41.9649 95.0400 111.5764 156.9431 179.1984 161.3574 59.4004 98.7326 48.5525 23.7148 36.0762 68.1549 2.0430 20.7637 20.0918 3.6472 12.0102 2.3869 Argininosuccinic Acid Argininosuccinic acid 0.3395 0.1068 0.0600 0.0809 0.4219 0.3558 0.2230 0.6548 0.2434 0.1136 0.1169 0.6230 0.6597 0.2179 0.5110 0.2760 0.5070 0.7814 1.1420 0.2778 0.6274 0.4136 0.1653 0.2332 0.4654 0 0.1152 0.0790 0.0400 0.1363 0.0206 Asparagine Asparagine 7.9294 7.3628 3.9196 10.0657 11.7486 7.5301 17.8862 20.9228 17.7822 12.3637 15.0124 18.9487 37.5284 8.3536 5.8743 88.2813 68.3717 67.6102 117.8126 103.9233 153.8834 13.1554 21.0373 32.7525 21.4068 1.5837 0.7141 0.8176 2.8715 2.7083 2.3408 Aspartic acid Aspartic acid 14.0667 14.2923 10.3287 16.1677 17.6880 14.6428 26.9922 27.2366 24.4658 37.3875 43.6992 35.9967 180.3250 51.3497 24.6344 139.9838 105.4695 154.4150 123.1623 135.7965 130.0596 64.6445 26.9131 37.6630 22.4029 5.0020 9.2616 7.5139 6.2680 6.5189 5.9643 beta-Alanine beta-Alanine 10.0389 10.8964 5.5931 11.3747 10.3498 8.8127 17.3163 16.0203 17.6773 16.9733 19.6781 12.4177 94.5750 9.6131 3.5247 6.3214 4.5908 5.7100 27.7545 25.0707 31.6265 22.1044 12.3544 24.5226 9.5098 0.3475 0.9284 0.6488 7.5501 6.1827 6.7032 beta-Glutamic acid Isoglutamic acid 2.5268 0.9497 1.1898 2.4917 2.9563 2.3682 1.4175 3.2175 1.5732 2.2039 2.3776 3.4170 12.0873 9.1340 1.7338 3.9953 4.7474 5.6239 5.1930 3.4848 3.8227 4.7978 1.4884 3.4110 4.0847 0.9250 1.7617 1.7220 0.3036 0.5937 0.5562 Betaine Betaine 8.5349 9.2943 4.7003 8.8670 10.2598 11.9500 11.6554 9.9743 12.0252 13.5414 14.7655 10.6037 201.8288 70.5780 36.4045 18.2839 14.6257 17.9151 48.8782 41.7894 41.6049 76.1356 55.5570 81.5564 44.4000 3.2516 6.2993 4.6985 8.2024 6.0255 5.3738 Betonicine Betonicine 0.0264 0.0273 0.0135 0.0198 0.0229 0.0240 0.0272 0.0269 0.0293 0.0479 0.0736 0.0301 0.0077 0.0032 0.0030 0.0204 0.0181 0.0284 0.0474 0.0567 0.0429 0.0027 0.0295 0.0333 0.0233 0.0093 0.0064 0.0056 0.0265 0.0270 0.0202 Carnitine Carnitine 0.3382 0.3544 0.1681 0.3130 0.3593 0.3470 0.5270 0.4952 0.5822 0.7263 0.8845 0.5618 10.4396 3.1513 1.4828 1.2489 1.0435 1.2117 1.1735 1.1721 1.4384 3.7053 0.4697 0.7018 0.3412 0.1708 0.2606 0.2233 0.2330 0.2150 0.1909 Chitobiose N,N'-Diacetylchitobiose 0.0091 0.0077 0.0063 0.0299 0.0205 0.0533 0.0063 0.0063 0.0051 0.0080 0.0072 0.0055 1.4460 0.5669 1.8226 0.4392 1.9627 0.8403 1.0561 0.3197 0.0405 0.7654 0.0812 0.4236 0.5005 0.0239 0.1779 0.1968 0.0483 0.0968 0.0223 Choline Choline 5.3488 5.1497 4.6692 8.3066 8.3105 6.7863 10.4691 10.8507 11.1220 10.1129 15.4788 11.2937 53.9499 22.2604 12.2507 51.9876 41.2800 41.7642 35.2754 35.9846 39.3475 27.7240 11.6138 17.8226 7.9252 1.9610 3.4349 2.5438 3.4927 4.0289 3.5884 Citrulline Citrulline 0.7414 0.6783 0.5117 1.0059 1.1446 0.9318 1.4218 1.6760 1.4205 1.5013 1.7514 1.4946 6.3912 2.6643 1.0316 1.8178 1.7020 2.2344 3.5521 4.0951 3.5671 2.2297 2.1374 3.3578 1.8064 0.5724 0.5824 0.3666 0.5340 0.3940 0.3256 Creatine Creatine 0.1039 0.1165 0.0486 0.0856 0.1047 0.1144 0.1242 0.0984 0.1177 0.1454 0.1642 0.0988 1.3984 0.1782 0.1458 0.0327 0.0354 0.0156 0.1274 0.1291 0.1925 0.1479 0.0206 0.0218 0.0149 0.0600 0.0403 0.0368 0.1353 0.1100 0.0765 Cys-Gly Cys-Gly 3.6212 11.1006 4.7517 11.9014 10.8065 8.6244 21.6370 18.4900 19.9257 1.3400 33.3225 25.1479 3.5099 1.7550 1.7550 33.6807 37.2823 30.3020 91.8351 45.0963 87.9175 1.4153 5.2882 4.6536 4.0117 1.1381 0.8089 0.7467 0.2750 1.6201 1.5142 Cystathionine Cystathionine 0.1301 0.0725 0.0604 0.1252 0.1977 0.2178 0.1688 0.2124 0.1594 0.1417 0.1932 0.2657 1.3095 0.4383 0.2347 0.1198 0.0001 0.1149 0.2817 0.3416 0.3133 0.8075 0.2181 0.3039 0.1798 0.0001 0.0486 0.0484 0.0984 0.1403 0.0741 Cystine Cystine 0 0 0 0 0 0 0.0001 0.0001 0 0.0001 0.0001 0.0001 1.5982 0.2170 0.4015 0.2653 0.1006 0.4458 0.2042 0.0001 0.2517 0.8538 0.0002 0.0002 0.0001 0.0001 0.0001 0.0001 0 0 0 Cytidine Cytidine 0.0017 0.6296 0.3485 0.0171 0.0170 0.0196 0.0218 0.0264 0.0178 1.1791 2.0699 2.1581 46.4505 4.7697 3.0618 3.7215 1.9329 3.9426 3.5500 3.7573 4.7954 9.2672 2.5677 1.9998 1.7877 0.2766 0.3128 0.2770 0.3974 0.0009 0.4289 Cytosine Cytosine 0.3447 0.6371 0.2576 0.7003 0.3901 0.4994 0.5401 0.4359 0.2646 2.9023 1.5172 0.9671 7.9839 1.5511 1.1451 0.8635 0.4030 0.7766 0.9696 1.7848 1.1003 3.2410 0.6047 1.2233 0.5371 0.5478 0.2504 0.1461 0.3201 0.2630 0.6254 Deoxyadenosine Deoxyadenosine 0.0439 0.0469 0.0525 0.1141 0.1024 0.0550 0.0772 0.0442 0.0571 0.2163 0.2256 0.1488 28.9317 2.0810 1.3291 0.8842 0.2243 0.4482 0.1493 0.4208 0.2428 11.5849 0.3776 0.4257 0.2925 0.2110 0.2628 0.2125 0.0704 0.0556 0.1092 Dimethylsulfonioacetate (DMS-Ac) (Dimethylsulfonio)acetate 0.2006 0.1736 0.1110 0.1218 0.1532 0.1875 0.2278 0.1823 0.1964 0.1992 0.1803 0.1818 9.2999 12.2959 3.0251 0.4800 0.4012 0.4129 1.5175 0.9071 1.1843 4.5706 2.0064 2.2669 1.6484 0.7988 1.4262 1.3156 0.2688 0.2117 0.1613 DMSP S,S-Dimethyl-beta-propiothetin 9.3241 3.7556 2.6405 3.3682 3.2425 5.1699 9.2347 15.3632 8.6593 6.8198 1.9328 8.2189 42.2241 21.1714 17.4218 1.7954 2.9511 1.5534 26.3566 29.5547 14.0273 76.1639 110.1977 112.5683 111.7475 7.3848 12.0567 12.4433 2.9337 0.6235 0.9009 Ectoine Ectoine 0.0744 0.0583 0.0387 0.0639 0.0768 0.0818 0.0949 0.0912 0.0766 0.1115 0.1252 0.1135 1.1786 0.6826 0.3419 0.0610 0.0259 0.0838 0.2569 0.2018 0.1816 0.8983 0.3766 0.4340 0.2223 0.0661 0.1281 0.0837 0.2188 0.0617 0.0492 Glucosylglycerol Glucosylglycerol 49.8999 37.5626 49.4478 58.3999 102.0947 81.5915 142.1756 102.3123 144.5776 163.5881 253.8428 322.7884 280.6266 110.0662 94.4276 428.5076 294.9756 267.9307 618.5196 722.2634 395.9339 147.1095 92.3202 113.3576 81.5875 4.1470 11.7836 12.4785 26.7173 35.3426 26.4080 Glutamic acid Glutamic acid 60.0292 66.0640 31.1888 66.9465 78.3040 56.1080 132.4807 129.5825 131.8641 95.3106 91.7209 118.1937 229.2524 77.2224 53.5317 132.8934 77.9512 92.4162 253.2858 244.6309 328.9964 83.7532 141.0017 169.4686 131.3980 6.3450 12.9841 12.5514 29.4832 22.7343 16.5000 Glutamine Glutamine 42.3223 39.4358 22.1567 44.5137 47.3654 33.5787 77.0293 91.2258 76.6082 57.8182 66.3531 84.1068 143.2304 41.6843 28.6533 349.2073 296.8105 270.4370 483.7732 408.6746 533.7386 50.3705 325.0891 456.5857 308.8539 4.0355 7.1345 7.8231 25.4830 22.5312 19.2033 Glutathione Disulfide Oxidized glutathione 4.8991 4.6465 2.0632 4.8195 6.1147 4.0029 12.7675 10.2297 12.0853 4.9786 6.3181 8.8967 28.8283 6.2055 4.2415 23.0536 4.4526 19.0357 38.5455 27.1461 63.3691 11.4900 4.5354 9.8449 5.3459 0.0005 0.2866 0.4046 2.0521 1.7153 1.1371 Glycerophosphocholine sn-Glycero-3-phosphocholine 25.3025 25.0572 18.5535 34.2010 40.5184 37.9763 49.7597 48.1737 58.9959 48.5557 58.8307 68.5875 57.8530 16.1056 15.4639 134.6841 106.8573 108.5323 173.3329 165.8109 157.9709 23.0120 34.2141 49.8748 33.1673 0.3597 1.3137 1.2364 13.3415 14.0621 9.5497 Glycine Glycine 0.9350 0.9282 0.6115 1.2270 1.3019 0.9200 1.7465 1.6598 1.7915 1.9642 2.2747 2.0073 12.3111 3.4905 2.5979 4.5789 2.9804 2.9234 7.9118 7.0034 11.2078 4.5353 5.1635 5.6776 6.3443 1.9393 0.8744 1.0012 0.5519 0.4518 0.4885 Gonyol Gonyol 3.3561 4.1740 3.0785 3.3320 4.2315 3.2544 5.5933 2.8096 5.1178 5.4646 6.2845 4.8962 151.2047 158.6497 70.0850 10.7413 7.8331 8.7887 12.0135 14.3094 12.4464 96.0850 4.2683 6.0060 4.3794 5.7984 12.0541 7.2178 5.2294 3.5351 4.1035 Guanine Guanine 2.3331 3.0957 1.7616 1.3929 2.0709 1.8957 1.9949 1.6069 2.0627 2.6293 3.3148 2.2392 44.2879 48.5480 14.5978 1.9338 1.6814 2.4900 3.5225 4.8051 3.4054 12.9839 2.8404 3.3780 2.0639 2.2121 1.8138 1.6094 1.9611 1.7052 1.7802 Guanosine Guanosine 0.6435 0.6173 0.5266 1.1978 1.2179 0.8308 1.1640 0.8006 1.4826 2.5664 4.1931 1.7607 184.2688 17.1072 15.0496 8.6045 4.0880 12.0441 2.2349 4.6554 4.4112 35.2981 4.5972 5.1941 3.2976 0.3416 0.4093 0.3815 0.4066 0.5153 0.6022 Histidine Histidine 1.2228 1.1491 0.8015 1.5295 1.6486 1.2361 2.1425 2.0924 2.0230 1.5144 2.1704 1.9814 36.7811 9.0432 6.0027 9.5971 9.2544 8.9420 12.3837 11.4818 13.6255 14.8782 3.8768 4.7997 3.8535 1.6489 0.6034 0.5823 1.1714 0.9734 0.9735 Homarine Homarine 7.4616 8.6876 4.6666 8.0068 8.5013 8.8778 12.3466 10.5783 12.4991 13.1171 14.1645 10.7322 61.7815 24.5171 13.2836 13.4804 10.1375 13.2328 45.2252 38.6110 38.0942 16.1307 41.7880 58.6964 34.1501 1.1513 2.0845 2.0672 4.8169 5.1165 4.6860 Homoserine Homoserine 8.6843 6.9887 5.0465 9.9020 13.0945 11.0181 16.1392 22.3236 15.4958 15.8887 16.2404 20.0979 2.9905 1.6522 1.6044 17.6068 14.2498 15.6753 65.9182 52.2801 39.7873 2.2202 36.8391 39.9860 30.6693 1.9923 1.1609 1.0267 5.0235 5.2656 3.6269 Hypotaurine Hypotaurine 7.8086 8.5016 4.7381 6.3072 9.8125 10.6871 16.0548 17.9123 14.8321 32.8922 23.0104 30.7206 191.7455 72.1613 41.3134 13.0703 15.4474 16.2380 51.5327 42.1716 19.5073 134.2736 88.3657 74.5298 78.6131 1.9840 6.0693 5.1900 10.8977 9.7699 6.2501 Hypoxanthine Hypoxanthine 0.4497 0.3919 0.4699 0.9296 1.0130 0.5450 1.2283 0.5821 1.2441 1.0507 4.1824 2.2300 36.8890 8.1805 4.0135 10.8856 4.5002 6.5229 2.5099 4.8358 5.0413 9.2143 2.1080 2.3617 1.2635 0.2941 0.6328 0.8097 0.5704 0.8359 0.8135 (Iso)leucine Isoleucine 1.0338 0.8267 0.6319 1.0118 0.9789 0.8492 7.3662 2.0635 7.0255 17.0891 2.2711 15.2850 129.0056 6.7278 6.9482 2.0093 2.8660 2.3108 35.1900 33.6737 38.8203 40.2765 4.2692 3.7415 3.7656 2.6425 1.4654 1.8207 0.5402 0.5261 0.5616 Lysine Lysine 7.1947 2.6274 2.0390 3.7950 12.5707 8.8233 5.9132 12.3348 6.5324 0.6877 6.5885 13.4536 86.5200 15.1468 23.2161 59.8567 88.3623 124.6828 147.4745 57.3850 107.0079 29.4375 15.6271 23.3044 31.3969 1.6405 1.1661 1.0764 2.7517 6.4760 2.1611 Methionine Methionine 0.6858 0.9409 0.5059 0.7631 0.9892 0.3817 1.2466 0.6411 1.3140 0.5688 1.2214 0.6532 37.7718 4.6775 2.4008 16.9173 10.8953 14.6807 14.8937 15.7275 20.3309 15.6883 6.7024 9.8241 5.3681 0.0686 0.2081 0.3032 0.8521 0.5976 0.7499 Methionine Sulfoxide Methionine sulfoxide 0.4926 0.3859 0.2821 0.6074 0.5005 0.4519 0.7319 0.8410 1.0433 0.8860 1.5258 1.9840 10.5663 2.1251 1.4799 17.7040 15.0450 10.8471 21.6631 12.1028 28.6002 2.2636 3.0609 3.6786 2.9245 0.1201 0.1494 0.1684 0.3005 0.4909 0.3748 Methylmalonyl carnitine CAR DC3:0;2Me 0.0029 0.0024 0.0020 0.0033 0.0030 0.0012 0.0045 0.0045 0.0060 0.0041 0.0107 0.0162 0.0158 0.0049 0.0076 0.0728 0.0488 0.0275 0.0559 0.0398 0.0532 0.0020 0 0 0 0.0075 0.0053 0.0049 0.0018 0.0018 0.0016 Muramic Acid Muramic acid 0.0273 0.0231 0.0189 0.0170 0.0166 0.0158 0.0097 0.0097 0.0079 0.0124 0.0112 0.0086 0.2526 0.0157 0.0417 0 0.0290 0.0178 0.1761 0.1279 0.1598 0.0836 0.0032 0.0028 0.0024 0.0715 0.0509 0.0469 0.0173 0.0167 0.0157 N-Acetylglucosamine N-Acetylglucosamine 0.4485 0.4192 0.4064 0.6368 0.6953 0.2930 0.6159 0.4049 0.7405 0.4708 0.7118 0.6600 7.6157 0.5349 0.2652 1.0268 0.4483 0.7096 1.0978 1.6085 1.8743 2.6147 0.3047 0.2184 0.2691 0.0642 0.1199 0.0900 0.5346 0.4909 0.5727 N-Acetyl-Serine N-Acetylserine 42.0042 19.8345 33.0807 21.8948 38.7172 77.9691 28.5035 28.5035 23.0288 36.3146 32.8410 25.1781 98.6648 73.7086 22.2105 113.5673 200.8750 238.8792 115.6554 61.5045 133.9395 119.1345 21.3176 18.7595 16.1720 33.8631 24.0694 22.2179 8.1836 7.9196 7.4396 N(e)-Acetyl-Lysine N6-Acetyllysine 0.0320 0.0326 0.0221 0.0539 0.0508 0.0416 0.0706 0.0629 0.0569 0.0768 0.0636 0.0614 0.2138 0.0895 0.0765 0.0104 0.2569 0.2737 0.3794 0.2364 0.2815 0.3971 0.7493 0.6551 0.6350 0.0651 0.0658 0.0771 0.0214 0.0154 0.0185 Ophthalmic Acid Ophthalmic acid 0.0828 0.0766 0.0497 0.0827 0.1146 0.1090 0.1395 0.1481 0.1229 0.1442 0.1735 0.1508 1.0682 0.1364 0.1544 0.1284 0.1151 0.1614 0.2333 0.2214 0.2455 0.4446 0.1465 0.1904 0.1398 0.0776 0.0327 0.0276 0.0376 0.0432 0.0274 Ornithine Ornithine 1.3956 1.1785 0.9642 1.9472 6.8627 5.6732 3.4200 10.1716 3.5045 1.8764 1.6969 1.3009 12.5206 5.6279 14.3146 29.0861 37.3288 45.7958 102.5715 40.3012 70.2703 6.3876 11.1729 15.5621 26.5470 3.6574 2.5996 2.3996 1.4746 4.1375 0.8035 Proline Proline 90.9908 87.0372 56.9368 104.1339 108.4790 78.5169 183.6371 193.0528 170.1738 147.9413 160.3348 170.9798 64.2574 30.5598 11.0259 23.6022 26.5896 22.7080 489.9800 419.1689 499.0292 27.8284 655.9678 801.0548 569.0951 4.9945 7.2143 8.1561 41.3739 33.1075 31.5687 Propionyl-L-carnitine CAR 3:0 0.0195 0.0200 0.0122 0.0243 0.0220 0.0215 0.0650 0.0674 0.0641 0.0671 0.0719 0.0535 0.6477 0.2059 0.1553 0.1216 0.0913 0.1160 0.0996 0.0537 0.0959 0.2425 0.0309 0.0334 0.0240 0.0537 0.0379 0.0341 0.0107 0.0120 0.0129 Serine Serine 4.6115 4.5051 3.1130 4.7844 6.0977 5.1761 10.1669 9.7334 9.0442 9.5230 7.5386 9.3908 43.3563 10.5440 7.3461 12.0872 9.5427 12.0821 31.7628 24.2519 23.1815 14.8896 13.0954 14.5525 15.4258 3.5085 2.0445 1.8081 3.3068 2.6334 2.1076 Stachydrine hydrochloride Stachydrine 0.1103 0.0932 0.0544 0.0690 0.0672 0.0640 0.1471 0.1471 0.1188 0.1874 0.1695 0.1299 5.2079 0.7523 0.2820 0.0943 0.0897 0.0903 0.1270 0.1070 0.1093 0.8406 0.0913 0.1205 0.0865 0.1671 0.2352 0.1676 0.1709 0.1028 0.0736 Thiamine monophosphate Thiamine monophosphate 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.0001 0.0001 0.0502 0 0.0623 0.0997 0 0.0436 0 0.0001 0.0001 0.0001 0 0 0 0 0 0 Threonine Threonine 7.7175 7.6062 4.1322 9.0718 11.5482 7.5908 12.9367 13.0740 13.2655 6.9051 10.0098 12.8658 47.9485 9.3939 8.6644 64.8063 41.5837 45.7217 82.1981 73.5127 117.3406 16.1245 13.1794 21.1379 15.9068 0.9828 0.9592 1.0426 2.7132 3.7082 2.9871 trans Hydroxyl proline cis-3-Hydroxyproline 0.1679 0.1259 0.0866 0.1686 0.2157 0.1711 0.3317 0.4422 0.3719 0.4801 0.4304 0.6541 1.6139 0.6170 0.1592 0.6485 0.8666 0.9484 1.4636 1.1241 1.4091 0.4880 0.5751 0.5904 0.5328 0.1096 0.0492 0.0612 0.1249 0.0886 0.0719 Trigonelline Trigonelline 0.7595 0.6227 0.5257 0.0385 0.0375 0.0357 1.4469 1.4429 1.3904 1.6881 1.8693 1.7781 10.5804 3.8748 3.2065 5.4276 5.0575 6.0470 7.1324 5.7097 7.5884 3.5627 0.3701 0.3257 0.2808 0.2479 0.1762 0.1626 0.3980 0.0580 0.0545 Trimethylamine N-oxide Trimethylamine N-oxide 0.5501 0.5992 0.2720 0.5337 0.6753 0.8232 0.7647 0.5992 0.7424 0.5405 0.6218 0.4721 3.7572 2.8122 0.9994 0.7660 0.7024 0.7362 1.5083 1.0761 1.5428 1.5059 0.3944 0.4762 0.3066 0.1433 0.2917 0.2512 1.6708 1.1406 1.1115 Trimethylammonium Propionate (TMAP) 3.0708 2.4150 1.6032 2.6742 3.4103 3.8618 3.8967 3.4025 3.2186 3.7304 3.5100 3.5438 43.9501 18.1745 8.6695 4.6228 5.9283 4.5422 6.8582 5.8542 6.0807 27.7258 4.2469 4.8509 3.0143 0.1167 1.3558 1.0617 2.3461 2.0864 1.4947 Trimethyl-L-lysine N-6-Trimethyllysine 0.0437 0.0368 0.0292 0.0300 0.0659 0.0592 0.0674 0.0920 0.0600 0.0741 0.1122 0.1081 1.4857 0.5072 0.3985 0.2549 0.2170 0.2661 0.3102 0.2439 0.2305 0.5741 0.1013 0.1808 0.1023 0.0225 0.0450 0.0787 0.0316 0.0388 0.0291 Turicine Turicine 0.0295 0.0252 0.0151 0.0065 0.0208 0.0193 0.0327 0.0326 0.0323 0.0398 0.0599 0.0373 0.0237 0.0099 0.0100 0.0165 0.0191 0.0161 0.0094 0.0096 0.0076 0.0990 0.0356 0.0376 0.0290 0.0174 0.0093 0.0115 0.0356 0.0197 0.0191 Tyrosine Tyrosine 4.8560 5.6084 2.8282 5.6984 6.5343 5.0717 8.4062 6.6608 8.9806 5.4348 7.4041 5.3634 106.6375 13.4410 3.7729 32.8006 18.2933 27.6053 25.1792 25.1099 30.8295 38.3933 13.3523 19.4636 10.3003 0.4368 0.7404 0.7288 3.6904 3.5731 3.2529 Vitamin B3 Nicotinic acid 1.2776 1.5308 0.7932 1.9855 2.0442 1.6003 3.1280 2.2497 3.6063 3.8604 5.0732 3.2990 26.4875 5.8672 4.1821 15.0006 6.9801 9.4715 8.9931 8.2563 10.6716 8.6512 1.3676 2.2457 1.0357 0.1568 0.3168 0.2181 0.4937 0.7088 0.6380