metabolite_name 170706_Blk_Blk0p2_1.mzML 170706_Blk_Blk0p2_2.mzML 180821_Poo_Day1and2Poo_Full1.mzML 180821_Poo_Day1and2Poo_Full2.mzML 180821_Poo_Day1and2Poo_Full3.mzML 180821_Poo_Day1and2Poo_Full4.mzML 180821_Poo_Day1and2Poo_Full5.mzML 180821_Poo_Day1and2Poo_Full6.mzML 180821_Poo_Day1and2Poo_Half1.mzML 180821_Poo_Day1and2Poo_Half2.mzML 180821_Poo_Day1and2Poo_Half3.mzML 180821_Poo_Day1and2Poo_Half4.mzML 180821_Poo_Day1and2Poo_Half5.mzML 180821_Poo_Day1and2Poo_Half6.mzML 180821_Smp_MS4C1DCM_A.mzML 180821_Smp_MS4C1DCM_B.mzML 180821_Smp_MS4C1DCM_C.mzML 180821_Smp_MS4C115m_A.mzML 180821_Smp_MS4C115m_B.mzML 180821_Smp_MS4C115m_C.mzML 180821_Smp_MS4C1175m_A.mzML 180821_Smp_MS4C1175m_B.mzML 180821_Smp_MS4C1175m_C.mzML 180821_Smp_MS5C1DCM_A.mzML 180821_Smp_MS5C1DCM_B.mzML 180821_Smp_MS5C1DCM_C.mzML 180821_Smp_MS5C115m_A.mzML 180821_Smp_MS5C115m_B.mzML 180821_Smp_MS5C115m_C.mzML 180821_Smp_MS5C1175m_A.mzML 180821_Smp_MS5C1175m_B.mzML 180821_Smp_MS5C1175m_C.mzML 180821_Smp_MS6C3DCM_A.mzML 180821_Smp_MS6C3DCM_B.mzML 180821_Smp_MS6C3DCM_C.mzML 180821_Smp_MS6C315m_A.mzML 180821_Smp_MS6C315m_B.mzML 180821_Smp_MS6C315m_C.mzML 180821_Smp_MS6C3175m_A.mzML 180821_Smp_MS6C3175m_B.mzML 180821_Smp_MS6C3175m_C.mzML 180821_Smp_MS7C1DCM_A.mzML 180821_Smp_MS7C1DCM_B.mzML 180821_Smp_MS7C1DCM_C.mzML 180821_Smp_MS7C115m_A.mzML 180821_Smp_MS7C115m_B.mzML 180821_Smp_MS7C115m_C.mzML 180821_Smp_MS7C1175m_A.mzML 180821_Smp_MS7C1175m_B.mzML 180821_Smp_MS7C1175m_C.mzML 180821_Smp_MS8C1DCM_A.mzML 180821_Smp_MS8C1DCM_B.mzML 180821_Smp_MS8C1DCM_C.mzML 180821_Smp_MS8C115m_A.mzML 180821_Smp_MS8C115m_B.mzML 180821_Smp_MS8C115m_C.mzML 180821_Smp_MS8C1175m_A.mzML 180821_Smp_MS8C1175m_B.mzML 180821_Smp_MS8C1175m_C.mzML 180821_Smp_MS9C2DCM_A.mzML 180821_Smp_MS9C2DCM_B.mzML 180821_Smp_MS9C2DCM_C.mzML 180821_Smp_MS9C215m_A.mzML 180821_Smp_MS9C215m_B.mzML 180821_Smp_MS9C215m_C.mzML 180821_Smp_MS9C2175m_A.mzML 180821_Smp_MS9C2175m_B.mzML 180821_Smp_MS9C2175m_C.mzML 180821_Smp_MS10C2DCM_A.mzML 180821_Smp_MS10C2DCM_B.mzML 180821_Smp_MS10C2DCM_C.mzML 180821_Smp_MS10C215m_A.mzML 180821_Smp_MS10C215m_B.mzML 180821_Smp_MS10C215m_C.mzML 180821_Smp_MS10C2175m_A.mzML 180821_Smp_MS10C2175m_B.mzML 180821_Smp_MS10C2175m_C.mzML 180821_Smp_MS11C2DCM_A.mzML 180821_Smp_MS11C2DCM_B.mzML 180821_Smp_MS11C2DCM_C.mzML 180821_Smp_MS11C215m_A.mzML 180821_Smp_MS11C215m_B.mzML 180821_Smp_MS11C215m_C.mzML 180821_Smp_MS11C2175m_A.mzML 180821_Smp_MS11C2175m_B.mzML 180821_Smp_MS11C2175m_C.mzML 180821_Smp_MS12C1DCM_A.mzML 180821_Smp_MS12C1DCM_B.mzML 180821_Smp_MS12C1DCM_C.mzML 180821_Smp_MS12C115m_A.mzML 180821_Smp_MS12C115m_B.mzML 180821_Smp_MS12C115m_C.mzML 180821_Smp_MS12C1175m_A.mzML 180821_Smp_MS12C1175m_B.mzML 180821_Smp_MS12C1175m_C.mzML 180821_Smp_MS13C2DCM_A.mzML 180821_Smp_MS13C2DCM_B.mzML 180821_Smp_MS13C2DCM_C.mzML 180821_Smp_MS13C315m_A.mzML 180821_Smp_MS13C315m_B.mzML 180821_Smp_MS13C315m_C.mzML 180821_Smp_MS13C2175m_A.mzML 180821_Smp_MS13C2175m_B.mzML 180821_Smp_MS13C2175m_C.mzML 180821_Smp_MS14C2DCM_A.mzML 180821_Smp_MS14C2DCM_B.mzML 180821_Smp_MS14C2DCM_C.mzML 180821_Smp_MS14C215m_A.mzML 180821_Smp_MS14C215m_B.mzML 180821_Smp_MS14C215m_C.mzML 180821_Smp_MS14C2175m_A.mzML 180821_Smp_MS14C2175m_B.mzML 180821_Smp_MS14C2175m_C.mzML 180821_Std_4uMStdsMix1InH2O_1.mzML 180821_Std_4uMStdsMix1InH2O_2.mzML 180821_Std_4uMStdsMix1InH2O_3.mzML 180821_Std_4uMStdsMix1InMatrix_1.mzML 180821_Std_4uMStdsMix1InMatrix_2.mzML 180821_Std_4uMStdsMix1InMatrix_3.mzML 180821_Std_4uMStdsMix2InH2O_1.mzML 180821_Std_4uMStdsMix2InH2O_2.mzML 180821_Std_4uMStdsMix2InH2O_3.mzML 180821_Std_4uMStdsMix2InMatrix_1.mzML 180821_Std_4uMStdsMix2InMatrix_2.mzML 180821_Std_4uMStdsMix2InMatrix_3.mzML 180821_Std_H2OInMatrix_1.mzML 180821_Std_H2OInMatrix_2.mzML 180821_Std_H2OInMatrix_3.mzML 180205_Std_4uMStdsInH2O_1.mzML 180205_Std_4uMStdsInH2O_2.mzML 180205_Std_4uMStdsInMatrix_1.mzML 180205_Std_4uMStdsInMatrix_2.mzML 180205_Poo_TruePoo_Full1.mzML 180205_Poo_TruePoo_Full2.mzML 180205_Poo_TruePoo_Full3.mzML 180205_Poo_TruePoo_Half1.mzML 180205_Poo_TruePoo_Half2.mzML 180205_Poo_TruePoo_Half3.mzML 180205_Smp_L1C32DCMless10m_A.mzML 180205_Smp_L1C32DCMless10m_B.mzML 180205_Smp_L1C32DCMless10m_C.mzML 180205_Smp_L1C32DCMless20m_A.mzML 180205_Smp_L1C32DCMless20m_B.mzML 180205_Smp_L1C32DCMless20m_C.mzML 180205_Smp_L1C33DCM_A.mzML 180205_Smp_L1C33DCM_B.mzML 180205_Smp_L1C33DCM_C.mzML 180205_Smp_L1C33DCMplus10m_A.mzML 180205_Smp_L1C33DCMplus10m_B.mzML 180205_Smp_L1C33DCMplus10m_C.mzML 180205_Smp_L1C33DCMplus20m_A.mzML 180205_Smp_L1C33DCMplus20m_B.mzML 180205_Smp_L1C33DCMplus20m_C.mzML 180205_Smp_L2C1DCMless10m_A.mzML 180205_Smp_L2C1DCMless10m_B.mzML 180205_Smp_L2C1DCMless10m_C.mzML 180205_Smp_L2C1DCMless20m_A.mzML 180205_Smp_L2C1DCMless20m_B.mzML 180205_Smp_L2C1DCMless20m_C.mzML 180205_Smp_L2C2DCM_A.mzML 180205_Smp_L2C2DCM_B.mzML 180205_Smp_L2C2DCM_C.mzML 180205_Smp_L2C2DCMplus10m_A.mzML 180205_Smp_L2C2DCMplus10m_B.mzML 180205_Smp_L2C2DCMplus10m_C.mzML 180205_Smp_L2C2DCMplus20m_A.mzML 180205_Smp_L2C2DCMplus20m_B.mzML 180205_Smp_L2C2DCMplus20m_C.mzML (2R)-3-sulfopropanediol NA NA 0.07245 0.02998 0.03861 0.03971 0.06023 0.07218 0.0749 0.02127 0.02646 0.02903 0.046 0.06305 0.06437 0.07172 0.05252 0.02599 0.04587 0.02228 0.003317 0.002002 0.001508 0.09046 0.1151 0.1226 0.01444 0.01377 0.01379 0.01894 0.00758 0.02515 0.02657 0.02493 0.08036 0.01248 0.01924 0.01236 0.006813 0.007097 0.01268 0.04682 0.02347 0.1044 0.02146 0.042 0.02372 0.005701 0.005598 0.004022 0.07319 0.05884 0.06835 0.02137 0.0121 0.03923 0.008864 0.005341 0.01114 0.1012 0.05093 0.1334 0.01841 0.02932 0.007749 0.007587 0.003393 0.001833 0.08717 0.08671 0.1514 0.01173 0.03293 0.02174 0.00558 0.0057 0.002578 0.09618 0.04868 0.2539 0.02713 0.0226 0.01406 0.002689 0.002599 0.003547 0.1762 0.2753 0.3835 0.04651 0.04015 0.05484 0.0003153 0.001901 0.0004219 0.09363 0.08504 0.1023 0.01583 0.00542 0.01683 0.006401 0.003184 0.004066 0.07041 0.0805 0.1346 0.03615 0.02754 0.01781 0.005787 0.01478 0.006781 NA NA NA 0.0741 0.0644 0.05491 NA NA NA 0.3185 0.2993 0.2383 0.06681 0.05896 0.05881 NA NA 6.83 NA 0.0928 0.07179 0.1235 0.1054 0.07899 0.09524 0.1874 0.07932 0.07652 0.09427 0.05929 0.08923 0.0867 0.1511 0.1318 0.2853 0.1431 0.2077 0.1166 0.09522 0.213 0.03366 0.04914 0.04986 0.04256 0.02039 0.0364 0.05154 0.06827 0.0659 0.106 0.03703 0.08308 0.07585 0.04124 0.02747 Pyroglutamic acid 0.005019 0.01618 0.06431 0.06619 0.06818 0.08799 0.06466 0.06272 0.08209 0.07597 0.07989 0.1135 0.08699 0.07854 0.07245 0.1572 0.0828 0.02754 0.07079 0.03873 0.0174 0.01699 0.0592 0.06406 0.1294 0.08346 0.06801 0.09211 0.08595 0.04045 0.03183 0.01951 0.03338 0.06791 0.05832 0.06961 0.1036 0.09391 0.02165 0.03589 0.02837 0.04742 0.06151 0.06614 0.057 0.03783 0.08391 0.02264 0.02646 0.03468 0.04847 0.05974 0.08382 0.0715 0.04853 0.04807 0.0229 0.00758 0.02888 0.03346 0.06682 0.04895 0.05441 0.03614 0.04462 0.02022 0.01609 0.02903 0.06508 0.1038 0.1044 0.03505 0.04691 0.08136 0.01254 0.01469 0.02027 0.05615 0.08959 0.1211 0.08889 0.06739 0.07221 0.01495 0.01454 0.02012 0.2206 0.2927 0.2795 0.04146 0.07014 0.08469 0.02192 0.01407 0.01917 0.07797 0.1056 0.08803 0.04907 0.0682 0.05764 0.02077 0.01536 0.01366 0.04355 0.04483 0.05392 0.05721 0.09417 0.1158 0.0206 0.01258 0.02787 NA NA NA 0.2713 0.2747 0.3103 NA NA NA 0.07251 0.09635 0.05053 0.05716 0.06004 0.05679 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA AMP NA NA 0.03272 0.01391 0.01669 0.02159 0.03357 0.04226 0.02682 0.007759 0.003049 0.005575 0.01685 0.0372 0.02576 0.02813 0.02282 0.01305 0.04293 0.01197 0.0009746 0 0.005529 0.01568 0.02375 0.05741 0.01358 0.03916 0.01554 0.004367 0 0.002782 0.01281 0.01628 0.03602 0.02627 0.2108 0.01798 0.004488 0.004802 0.001345 0.0126 0.01545 0.03141 0.0154 0.01996 0.05591 0.007762 0.002085 0.0005959 0.05068 0.02376 0.0223 0.01339 0.01688 0.05702 0.001797 0.001273 0.006186 0.03563 0.02072 0.06172 0.01353 0.04591 0.01218 0.00177 0 0.0001411 0.04012 0.1022 0.0567 0.0132 0.04331 0.02234 0 0 0 0.02554 0.1805 0.0574 0.07022 0.0228 0.02687 0.001307 0 0.0006348 0.05826 0.0845 0.09119 0.06251 0.1077 0.04516 0.00612 0 0 0.03102 0.03 0.02369 0.02192 0.01012 0.04252 0.002184 0.0006541 0.0007769 0.02187 0.04139 0.05856 0.06347 0.02772 0.05047 0.0006972 0.002077 0.001124 0 0 0 0.04069 0.03509 0.06396 0.2701 0.2936 0.4767 0.277 0.3288 0.4806 0.03913 0.0319 0.0554 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 2-Hydroxyethanesulfonate NA NA 0.06271 0.06374 0.06316 0.06063 0.06164 0.06168 0.0618 0.06328 0.06369 0.06375 0.06029 0.06165 0.1223 0.1766 0.1111 0.03705 0.07247 0.04428 0.01521 0.01122 0.02681 0.04879 0.06214 0.08889 0.03719 0.03674 0.0317 0.02843 0.007023 0.01891 0.05158 0.07038 0.05804 0.05808 0.06343 0.03287 0.01511 0.01469 0.01121 0.04125 0.03443 0.07141 0.04866 0.03733 0.05068 0.0112 0.01058 0.01147 0.07216 0.05321 0.1178 0.04148 0.04434 0.0623 0.01972 0.01057 0.03786 0.06542 0.09256 0.08651 0.04827 0.04034 0.03797 0.01224 0.01035 0.01421 0.07014 0.09905 0.09486 0.07401 0.055 0.04476 0.01079 0.008507 0.01019 0.07213 0.104 0.125 0.03163 0.05997 0.05265 0.00607 0.01285 0.01116 0.297 0.2818 0.2954 0.07627 0.0907 0.08073 0.0139 0.006769 0.005899 0.1118 0.1126 0.1041 0.03262 0.03922 0.03466 0.03126 0.02793 0.008273 0.06365 0.05018 0.06988 0.06566 0.05922 0.04256 0.01065 0.0101 0.02022 NA NA NA 0.05989 0.06183 0.06065 5.85 3.686 3.772 0.3855 0.3782 0.3929 0.06342 0.06115 0.06224 NA NA 7.059 12.01 0.08494 0.08386 0.08258 0.07956 0.1126 0.07831 0.1181 0.1217 0.111 0.1173 0.1427 0.1631 0.1314 0.1668 0.1052 0.18 0.1671 0.1863 0.1538 0.1141 0.1101 0.03026 0.03516 0.0313 0.03174 0.02991 0.02578 0.03945 0.08694 0.04421 0.03642 0.04114 0.0488 0.02587 0.04863 0.02729 Malic acid 0.01739 0.02141 0.02234 0.01305 0.02082 0.02772 0.03535 0.037 0.02766 0.01529 0.02388 0.02486 0.01844 0.02349 0.01806 0.0616 0.01894 0.01743 0.05456 0.03682 0.009506 0.007731 0.01147 0.04219 0.04326 0.025 0.03559 0.01843 0.01944 0.01031 0.01239 0.01851 0.00988 0.01421 0.0397 0.02078 0.03682 0.02623 0.02184 0.01972 0.01194 0.02031 0.02172 0.05217 0.02913 0.01919 0.02205 0.01277 0.008893 0.008368 0.03357 0.02725 0.02341 0.02568 0.01597 0.04687 0.01117 0.00668 0.01615 0.02581 0.0154 0.03075 0.02378 0.03548 0.01525 0.02476 0.006152 0.007839 0.02711 0.02437 0.03434 0.0146 0.03765 0.03289 0.01282 0.009757 0.008578 0.04073 0.01549 0.04021 0.01463 0.01739 0.01672 0.02653 0.005317 0.01067 0.02352 0.03847 0.06851 0.02738 0.0344 0.04198 0.008571 0.01289 0.009613 0.01755 0.02314 0.02209 0.04896 0.01846 0.04098 0.006918 0.00814 0.008787 0.019 0.01746 0.01646 0.03439 0.03199 0.02687 0.009249 0.01383 0.007844 4.66 3.95 5.685 0.1017 0.2904 0.2796 104.1 4.744 4.252 0.01905 0.04275 0.04065 0.01951 0.05342 0.04238 11.71 16.89 2.792 3.667 0.06481 0.04713 0.103 0.08038 0.04292 0.06569 0.07445 0.07859 0.1092 0.08758 0.08925 0.1676 0.07327 0.08141 0.1261 0.07262 0.08765 0.1127 0.05852 0.05241 0.08324 0.04187 0.06216 0.08414 0.06096 0.08172 0.07468 0.05264 0.091 0.09021 0.05706 0.04936 0.07416 0.05409 0.06812 0.04058 Sucrose 0.003422 0.01073 0.1054 0.0958 0.1035 0.1049 0.108 0.1073 0.09928 0.09715 0.0992 0.0991 0.1169 0.1115 0.1811 0.2384 0.1259 0.1474 0.1722 0.139 0.002972 0.005037 0.004142 0.1282 0.1503 0.1185 0.04982 0.07967 0.06987 0.006501 0.005957 0.02101 0.1372 0.1381 0.1641 0.2265 0.2476 0.2175 0.001417 0.002933 0.009235 0.2133 0.1454 0.2896 0.181 0.1862 0.1814 0.0009531 0.00677 0.01054 0.009562 0.01382 0.03127 0.0342 0.03959 0.05213 0.006552 0.001567 0.002452 0.1212 0.1458 0.1661 0.08892 0.1118 0.08889 0.004915 0.0009633 0.007837 0.2009 0.2585 0.2788 0.2366 0.2491 0.2161 0.002003 0.001441 0.002195 0.2227 0.236 0.4006 0.2207 0.2021 0.161 0.001954 0 0.001656 0.07039 0.0654 0.1025 0.09697 0.08572 0.1121 0.01194 0 0 0.1847 0.1512 0.2007 0.1494 0.1719 0.1391 0.008906 0.003027 0.004053 0.387 0.295 0.3678 0.2816 0.3482 0.3004 0.006742 0.008176 0.004357 NA NA NA 0.3609 0.4267 0.3979 NA NA NA 0.3807 0.4168 0.4295 0.09812 0.1081 0.1118 0.255 0.3962 0.3124 0.3274 0.01611 0.002647 0.003748 0.01017 0 0 0.01361 0.005869 0.006649 0.009806 0.01274 0.02002 0.003143 0.004615 0.003045 0.01039 0.005207 0.0031 0.003028 0.001448 0.0008886 0 0.001799 0.001291 0.01868 0.009307 0.008777 0.00191 0.003699 0.002549 0.00474 0 0.002183 0.01366 0.001266 0 Taurine 0 0.000297 0.179 0.2124 0.2413 0.2266 0.1836 0.2168 0.191 0.2072 0.2438 0.2185 0.1997 0.2066 0.3498 0.4652 0.2915 0.07229 0.222 0.1361 0.06996 0.06333 0.08664 0.1841 0.2401 0.4081 0.1318 0.1904 0.1138 0.1656 0.02741 0.1193 0.3344 0.2982 0.2374 0.248 0.2974 0.1693 0.1031 0.0793 0.06349 0.1995 0.1711 0.271 0.161 0.07117 0.1358 0.08289 0.0731 0.06189 0.2664 0.1651 0.4065 0.1066 0.1268 0.2099 0.07097 0.06915 0.1317 0.2955 0.4185 0.3513 0.1481 0.1318 0.1847 0.06905 0.06963 0.0872 0.2448 0.4193 0.7559 0.4259 0.1716 0.2062 0.05243 0.04535 0.06761 0.2193 0.3719 0.3259 9.057 0.2027 0.1953 0.02229 0.09519 0.05225 0.7525 0.5846 0.4886 0.2367 0.2796 0.2008 0.1649 0.03595 0.03591 0.4359 0.4339 0.3524 0.1172 0.1537 0.1262 0.1041 0.1158 0.03718 0.296 0.2189 0.4091 0.27 0.179 0.2558 0.07397 0.08324 0.09086 0 0 0 0.1129 0.1271 0.1558 41.28 16.24 0.03807 0.4099 0.364 0.3614 0.1911 0.1853 0.209 NA NA 3.769 4.744 0.1101 0.1081 0.1054 0.114 0.1139 0.1295 0.1607 0.1312 0.155 0.1466 0.3441 0.2318 0.1717 0.2301 0.1081 0.1806 0.1493 0.2124 0.1037 0.1145 0.095 0.06406 0.07443 0.0686 0.06003 0.06266 0.03735 0.07435 0.1029 0.4324 0.058 0.06624 0.06351 0.04464 0.06835 0.03258 Trehalose 0.000196 0.001452 NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA NA 1.308 6.585 0.3255 1.378 0.004172 0.0007309 0.00161 0.0007432 0.001741 0.001694 0.004355 0.008243 0.001131 0.009493 0.01775 0.03669 0.0007097 0.006151 0.006575 0.002854 0.00598 0.004458 0.001799 0.00122 0.001561 0.0011 0.001347 0.001359 0.00449 0.00107 0.007511 0.002585 0.002771 0.002485 0.0009857 7.716e-05 0.002433 0.0002139 0.001154 0.001463 metabolite_name formula stan_mz stan_rt_expected which_standard_mix concentration_added kegg_id (2R)-3-sulfopropanediol C3H8O5S 155.001422 10.67 Mix2 4 cpd:C19675 Pyroglutamic acid C5H7NO3 128.034768 7.97 Mix1 4 cpd:C01879 AMP C10H14N5O7P 346.055262 11.585 Mix2 4 cpd:C00020 2-Hydroxyethanesulfonate C2H6O4S 124.990857 7.2 Mix2 4 cpd:C05123 Malic acid C4H6O5 133.0137 11.97 Mix1 4 cpd:C00149 Sucrose C12H22O11 341.10839 11.93 Mix1 5 cpd:C00089 Taurine C2H7NO3S 124.006841 11.13 Mix2 4 cpd:C00245 Trehalose C12H22O11 341.10839 13 Mix2 4 cpd:C01083