Data for Microbial ecology of nontuberculous mycobacteria (NTM) in cystic fibrosis (CF) sputum (Study ST000711)
(Analysis AN001111)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| Metabolite | F1 | F2 | F3 | F4 | F5 | F6 |
|---|---|---|---|---|---|---|
| 16:0-18:0 PC (M+H)+ | 0.7018 | 0.8710 | 0.9689 | 1.1355 | 1.1357 | 0.8499 |
| 16:0-18:0 PC (M+NA)+ | 1.0036 | 0.4923 | 1.3439 | 1.1251 | 0.9712 | 0.6883 |
| 16:0 LYSO PC (M+H)+ | 0.1073 | 0.6517 | 1.4188 | 1.3139 | 0.5573 | 0.3433 |
| 16:0 LYSO PC (M+NA)+ | 0.1354 | 0.8006 | 1.3794 | 1.3039 | 0.4505 | 0.4051 |
| 18:0 LYSO-PE (2M+NA)+ | NA | 0.7061 | 0.9876 | 1.0407 | 0.8944 | 1.1785 |
| 18:0 LYSO-PE (M+H)+ | 0.4265 | 0.9259 | 0.9538 | 1.1323 | 1.1477 | 1.0288 |
| 18:0 LYSO-PE (M+NA)+ | 0.4875 | 0.9315 | 1.0906 | 1.1393 | 1.0567 | 0.7504 |
| 1-METHYLXANTHINE (M+H)+ | 0.6944 | 0.9509 | 1.1145 | 1.0051 | 0.9841 | 1.0042 |
| 20:0 LYSO PC (M+NA)+ | NA | 0.7701 | 1.3183 | 0.8181 | 0.5543 | 1.1345 |
| 25-HYDROXYCHOLESTEROL (M+H)+[-H2O] | 0.8975 | 1.0785 | 1.0163 | 1.0383 | 0.7992 | 1.0033 |
| 3-HYDROXYLAUROYLCARNITINE (*) (M+H)+ | 0.4750 | 2.8475 | 0.9297 | 1.2048 | 0.5968 | 0.6679 |
| 3-METHYLXANTHINE (M+H)+ | 0.6981 | 0.9229 | 1.0850 | 1.0402 | 0.9664 | 0.9845 |
| 5-HYDROXYTRYPTOPHAN (M+H)+ | 0.2243 | 1.1719 | 1.0332 | 1.2201 | 0.7852 | 0.8780 |
| 5^-METHYLTHIOADENOSINE (M+H)+ | 1.0398 | 0.7643 | 1.1962 | 1.0244 | 0.7857 | 0.8079 |
| 5-OXOPROLINE (M+H)+ | 0.9256 | NA | 0.9867 | 0.7446 | 1.5295 | 1.2943 |
| 6-HYDROXYNICOTINIC ACID (M+H)+ | 3.2182 | NA | 0.4626 | 2.0184 | 0.3803 | 0.2290 |
| ACETAMINOPHEN (TN TYLENOL) (M+H)+ | 0.4834 | NA | 1.5028 | 0.5018 | NA | NA |
| ACETYLCARNITINE (M+H)+ | 0.7486 | 1.0009 | 0.9087 | 0.9953 | 0.9803 | 1.3768 |
| ADENOSINE 5^-MONOPHOSPHATE (M+H)+ | 0.5712 | 0.8262 | 0.5386 | 1.5219 | 0.2566 | NA |
| ALPHA-TOCOPHEROL (M+H)+ | 0.1989 | 1.1439 | 0.9084 | 1.2983 | 0.8387 | 0.8338 |
| AZELAIC ACID (M+H)+[-H2O] | 1.4009 | 2.6726 | 0.8244 | 0.8631 | 0.5375 | 0.5837 |
| AZELAIC ACID (M+NA)+ | 1.7880 | 2.1201 | 0.9020 | 0.9061 | 0.7540 | 0.2743 |
| BILIVERDIN (M+H)+ | 0.3265 | 0.6082 | 1.1382 | 0.9842 | 1.1144 | 1.2212 |
| BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+H)+ | 1.0169 | NA | 1.1125 | 0.9708 | NA | NA |
| BIS(2-ETHYLHEXYL)PHTHALIC ACID (M+NA)+ | 0.9722 | 0.9841 | 1.0000 | 1.0432 | 1.0220 | 0.8849 |
| CADAVERINE (M+H)+ | 0.1352 | 0.3647 | 2.5603 | 0.3606 | 0.3227 | 0.7491 |
| CAFFEINE (M+H)+ | 1.1406 | 4.8185 | 0.9823 | 1.0056 | 0.0352 | 0.0129 |
| CARNITINE (M+H)+ | 2.5370 | 0.0879 | 0.2105 | 1.6204 | 0.7023 | 0.2778 |
| CARNOSINE (M+H)+ | 1.1131 | 1.3389 | 0.9284 | 0.7436 | 1.7656 | 0.9059 |
| CHOLESTEROL (M+H)+[-H2O] | 0.7700 | 0.8623 | 0.9111 | 1.0256 | 1.3126 | 1.1379 |
| CHOLINE M+ | 0.6378 | 0.6517 | 1.6492 | 1.2029 | 0.0865 | 0.1754 |
| CITRIC ACID (M+NA)+ | 1.3141 | 1.9256 | 1.4781 | 0.4589 | 0.5162 | 1.1108 |
| CITRULLINE (M+NA)+ | 0.6850 | 0.8734 | 0.9470 | 1.2953 | 0.3808 | 0.4670 |
| CYTIDINE 5^-DIPHOSPHOCHOLINE (M+H)+ | 0.3567 | 1.1420 | 1.3905 | 1.0700 | 0.5090 | 0.5553 |
| DECANOIC ACID (2M+NA)+ | 0.1703 | 1.6548 | 1.1781 | 0.8876 | 0.8834 | 1.2424 |
| DEOXYCHOLIC ACID (M+NA)+ | NA | 2.4205 | 1.0853 | 0.6485 | 0.3641 | NA |
| DESMOSTEROL (M+H)+[-H2O] | NA | 0.9120 | 1.2611 | 0.9781 | 1.0637 | 0.7695 |
| DETHIOBIOTIN (2M+H)+ | 0.5328 | 0.4320 | 0.9741 | 1.0026 | 1.0550 | 1.3523 |
| DETHIOBIOTIN (M+H)+ | 0.4457 | 0.6313 | 0.8880 | 1.3280 | 1.0673 | 0.9196 |
| D-GALACTOSAMINE (M+H)+ | 1.8354 | 0.4058 | 0.8794 | NA | NA | NA |
| DGDP (M+H)+ | NA | NA | 2.1954 | 0.9805 | 0.2264 | 0.3464 |
| EICOSADIENOYLCARNITINE (*) (M+H)+ | 0.5094 | 0.7205 | 1.6301 | 0.8919 | 0.7414 | 0.7500 |
| ELAIDIC ACID (M+H)+ | 0.6392 | NA | 1.2670 | 0.9083 | 0.8910 | 1.0544 |
| ETHANOLAMINE PHOSPHATE (M+H)+ | NA | 0.9192 | 0.6851 | 1.2002 | 1.4046 | 0.7079 |
| FLUCYTOSINE (M+H)+ | 0.5079 | 0.8301 | 1.7793 | 0.8377 | 0.8441 | 0.5001 |
| GAMMA-LINOLENIC ACID (M+NA)+ | 1.3660 | 0.9747 | 1.0347 | 0.8406 | 1.2486 | 1.0161 |
| GLUCOSE (M+NA)+ | 3.6126 | 4.5888 | 0.9144 | 0.1940 | 0.0136 | 0.0838 |
| GLUTARYLCARNITINE (*) (M+H)+ | 0.8551 | 0.8479 | 1.9793 | 0.4904 | 0.1240 | 0.1616 |
| GLYCEROL MYRISTATE (M+NA)+ | 0.2900 | 0.4801 | 1.7027 | 0.3447 | 1.1186 | 2.5356 |
| GLYCOCHENODEOXYCHOLIC ACID (M+H)+ | NA | NA | 1.4796 | 0.0407 | NA | NA |
| GLYCOCHENODEOXYCHOLIC ACID (M+NA)+ | NA | NA | 1.9784 | 0.0216 | NA | NA |
| GLYCOCHOLIC ACID (M+H)+ | 0.2864 | 0.2238 | 3.5958 | 0.1096 | 0.0552 | 0.1026 |
| GLYCOCHOLIC ACID (M+H)+[-H2O] | 0.3288 | 0.1402 | 3.2325 | 0.0943 | 0.0395 | 0.0461 |
| GLYCOCHOLIC ACID (M+NA)+ | 0.1679 | 0.0854 | 2.2133 | 0.0534 | NA | NA |
| HEXANOYLCARNITINE (*) M+ | 0.7101 | 1.1706 | 0.9375 | 1.2062 | 0.5185 | 0.8860 |
| HOMOSERINE (M+NA)+ | NA | 0.9480 | 0.9636 | 1.3157 | 0.3826 | 0.7529 |
| HYPOXANTHINE (M+H)+ | 0.6211 | 0.2908 | 1.1452 | 1.1277 | 1.0040 | 0.9656 |
| HYPOXANTHINE (M+NA)+ | 1.9222 | 0.1301 | 0.7535 | 0.8455 | 1.2635 | 1.0857 |
| IBUPROFEN CARBOXYLIC ACID (M+H)+[-H2O] | NA | NA | 0.1355 | 1.4322 | NA | NA |
| IBUPROFEN CARBOXYLIC ACID (M+NA)+ | NA | NA | 0.1516 | 1.6787 | NA | NA |
| INDOLE-3-ACETIC ACID (M+H)+ | NA | 0.6028 | 0.2458 | 0.3851 | 1.0825 | 3.8552 |
| INOSINE 5^-PHOSPHATE (M+H)+ | NA | NA | 0.6535 | 1.3779 | 0.8331 | 0.8280 |
| ISOLEUCINE (M+H)+ | 0.8144 | 0.8129 | 1.0563 | 1.0125 | 1.0448 | 1.0687 |
| ISOLEUCINE (M+NA)+ | 1.3406 | 0.6399 | 0.8276 | 1.0149 | 1.2231 | 1.1643 |
| ISOVALERYLCARNITINE (*) (M+H)+ | 0.5897 | 0.6425 | 1.2122 | 1.1015 | 0.7418 | 1.1672 |
| KYNURENIC ACID (M+H)+ | 1.8246 | 0.1383 | 0.1268 | 0.4153 | 2.7262 | 2.3902 |
| KYNURENINE (M+H)+ | 0.4393 | 0.9326 | 0.7278 | 1.3957 | 0.8403 | 0.8824 |
| L-ARGININE (M+H)+ | 1.2016 | 1.7522 | 0.8983 | 1.0427 | 0.2040 | 0.1567 |
| L-ARGININE (M+NA)+ | 0.4232 | 1.2101 | 0.9237 | 1.0867 | 1.0257 | 1.1233 |
| LEUKOTRIENE B4 (M+NA)+ | NA | 1.4716 | 1.5422 | 0.6381 | 0.1732 | 0.2721 |
| LEVORPHANOL (M+H)+ | 0.3002 | 0.3346 | 0.7908 | 0.5099 | 2.9491 | 1.3911 |
| L-HISTIDINE (M+H)+ | 0.6545 | 1.8151 | 1.2419 | 0.9211 | 0.6755 | 0.6563 |
| L-HISTIDINE (M+NA)+ | 0.4319 | 1.3167 | 1.3319 | 1.0255 | 0.6556 | 0.6569 |
| L-TRYPTOPHAN-15N2 [ISTD] (M+H)+ | 1.3751 | 1.1378 | 0.8147 | 0.9395 | 1.3445 | 0.9806 |
| LUMICHROME (M+H)+ | NA | 0.4518 | 1.8403 | 0.9149 | 0.4648 | 0.4378 |
| LYSINE (M+H)+ | 0.3261 | 1.1365 | 1.2155 | 1.0272 | 0.9590 | 0.8730 |
| LYSINE (M+NA)+ | 0.3228 | 0.9163 | 1.1922 | 1.1133 | 0.8664 | 0.8722 |
| MALIC ACID (M+NA)+ | 1.0822 | 0.3607 | NA | 1.1857 | NA | NA |
| MANNITOL (M+NA)+ | 6.4262 | 0.6983 | 0.2401 | 0.2966 | NA | 0.2656 |
| METHIONINE (M+H)+ | 0.7139 | 0.7768 | 0.9049 | 0.9791 | 1.3556 | 1.2529 |
| N-ACETYL-DL-METHIONINE (M+H)+ | 0.5820 | 1.3220 | 0.9864 | 0.9964 | 1.0340 | 1.0794 |
| N-ACETYL-DL-METHIONINE (M+H)+[-H2O] | 0.5567 | 1.3296 | 0.9033 | 1.0155 | 1.1613 | 1.1152 |
| N-ACETYL-DL-SERINE (M+H)+[-H2O] | NA | 1.0327 | 1.1170 | 0.8869 | 1.1601 | 0.9390 |
| N-ACETYL-D-MANNOSAMINE (M+H)+ | 0.6863 | 2.1942 | 0.9982 | 0.7896 | 0.8481 | 1.1959 |
| N-ACETYL-L-LEUCINE (M+H)+ | 0.7789 | 0.4088 | 0.7733 | 1.3089 | 0.8413 | 1.1365 |
| N-ACETYL-L-PHENYLALANINE (M+H)+ | 0.1473 | 0.7130 | 1.3215 | 1.2505 | 0.3763 | 0.5803 |
| N-ACETYLNEURAMINIC ACID (M+H)+ | 0.1419 | 0.3163 | 2.3363 | 0.6104 | 0.0284 | 0.2352 |
| NAD (M+H)+ | 0.1922 | 0.6493 | 1.3192 | 1.2085 | 0.6824 | 0.8591 |
| NICOTINIC ACID (M+H)+ | 1.0134 | 1.0437 | 1.1425 | 0.8963 | 0.7862 | 1.2081 |
| OCTANOYLCARNITINE (*) (M+H)+ | 0.3932 | 0.7750 | 0.8936 | 1.4154 | 0.5161 | 0.8436 |
| OLEAMIDE (M+H)+ | 0.5283 | 4.4936 | 0.8842 | 0.7057 | 0.4587 | 0.4609 |
| OLEIC ACID (M+H)+ | 2.5196 | 0.9237 | 0.7289 | 0.7359 | 1.1894 | 1.1557 |
| OLEOYL-GLYCEROL (M+H)+ | 0.7479 | 0.6996 | 0.8879 | 0.2799 | 2.1906 | 2.5977 |
| OLEOYL-GLYCEROL (M+NA)+ | 0.1731 | 0.7850 | 0.8598 | 0.2603 | 2.1868 | 3.4028 |
| ORNITHINE (M+H)+ | 0.2672 | 0.8599 | 1.0842 | 1.1082 | 1.0028 | 1.0870 |
| PANTOTHENIC ACID (M+H)+ | 0.6327 | 0.7598 | 0.9906 | 1.1666 | 0.8830 | 1.0019 |
| PROLINE (M+H)+ | 2.1898 | 0.0561 | 1.6139 | 1.0764 | 0.0326 | 0.0496 |
| PROLINE (M+NA)+ | 12.0832 | 0.5741 | 0.4461 | 0.4974 | 0.2639 | 0.3861 |
| PROSTAGLANDIN E2 (M+H)+ | NA | NA | 1.3879 | 0.3335 | NA | 0.1696 |
| PROSTAGLANDIN E2 (M+H)+[-H2O] | 0.4471 | 0.8922 | 1.7060 | 0.9311 | 0.2325 | 0.6036 |
| PROSTAGLANDIN E2 (M+NA)+ | 0.9097 | 0.5785 | 1.3564 | 0.8995 | 0.2148 | 1.1463 |
| PURINE (M+H)+ | NA | 2.4433 | 0.3403 | 0.2164 | NA | NA |
| PYRIDOXINE (M+H)+ | 1.4111 | NA | NA | 0.5889 | NA | NA |
| RAFFINOSE (M+NA)+ | 1.3946 | 3.0523 | 1.0137 | 0.0354 | NA | 0.0192 |
| SEBACIC ACID (M+H)+[-H2O] | 11.0784 | 0.3140 | 0.1269 | 0.1826 | 0.0554 | 0.1470 |
| SEBACIC ACID (M+NA)+ | 8.4804 | 0.1975 | 0.0899 | 0.1422 | 0.0940 | 0.1029 |
| SPERMIDINE (M+H)+ | 0.1914 | 0.1004 | 0.7130 | 1.2229 | 0.9542 | 1.9791 |
| STACHYOSE (M+K)+ | 0.7202 | 0.6362 | 0.8000 | 1.3963 | 0.9701 | 0.8311 |
| STACHYOSE (M+NA)+ | 0.5724 | 0.7349 | 1.4210 | 1.0181 | 0.6265 | 0.8207 |
| SUCROSE (M+NA)+ | 0.0090 | 0.6724 | 1.4628 | NA | NA | 0.0046 |
| TAUROCHENODEOXYCHOLIC ACID (M+H)+ | NA | NA | 1.2324 | 0.7676 | NA | NA |
| TAUROCHOLIC ACID (M+H)+[-H2O] | 0.3122 | NA | 1.5333 | 0.0879 | NA | NA |
| THEOBROMINE (M+H)+ | 0.7123 | 0.8141 | 0.7760 | 1.5026 | 0.8698 | 0.6747 |
| THYMIDINE (M+H)+ | NA | 0.5281 | 0.7872 | 1.8975 | NA | NA |
| THYMINE (M+H)+ | 0.0741 | 0.2871 | 1.2855 | 1.1446 | 0.8333 | 1.1299 |
| TRYPTOPHAN (M+H)+ | 0.6422 | 1.0017 | 1.1265 | 1.0460 | 0.8629 | 0.9379 |
| TRYPTOPHAN (M+NA)+ | 1.2955 | 0.9711 | 0.9801 | 0.9481 | 1.0948 | 0.9479 |
| TYROSINE (M+H)+ | 2.3202 | 0.6011 | 0.9084 | 0.6586 | 1.0373 | 1.3629 |
| UDP-N-ACETYL-D-GALACTOSAMINE (M+NA)+ | NA | 1.2478 | 0.8641 | 1.1263 | 0.7130 | 0.8447 |
| UROCANIC ACID (M+H)+ | NA | 0.8776 | 0.9486 | 1.1756 | 0.8558 | 0.6143 |
| VALINE (M+H)+ | 0.6513 | 0.3358 | 0.7706 | 1.1235 | 1.4554 | 1.1269 |
| XANTHINE (M+H)+ | 0.7727 | NA | 1.2036 | 0.8474 | 1.0409 | 1.1749 |
| XANTHOSINE (M+H)+ | 0.7868 | 0.8886 | 0.9189 | 1.1905 | 0.5560 | 1.1666 |
| ZEATIN [ISTD] (M+H)+ | 1.4215 | 1.1933 | 0.8459 | 0.9305 | 1.1911 | 0.9793 |
Factors:
| F1 | M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:no |
| F2 | M. abscessus:no | NTM pulmonary disease:no | pre-infection sample:yes |
| F3 | M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:no |
| F4 | M. abscessus:no | NTM pulmonary disease:yes | pre-infection sample:yes |
| F5 | M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:no |
| F6 | M. abscessus:yes | NTM pulmonary disease:yes | pre-infection sample:yes |
