Mercurial > repos > recetox > table_scipy_interpolate
diff test-data/interpolate/query_interpolate_rt.tabular @ 0:0112f08c95ed draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/tables commit d0ff40eb2b536fec6c973c3a9ea8e7f31cd9a0d6
| author | recetox |
|---|---|
| date | Wed, 29 Jan 2025 15:36:02 +0000 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/interpolate/query_interpolate_rt.tabular Wed Jan 29 15:36:02 2025 +0000 @@ -0,0 +1,266 @@ +precursor_mz license retention_index authors compound_name RT +362.18381 CC BY-NC 2520.736 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_2TMS isomer 2 7.2481219634266925 +489.1889 CC BY-NC 2566.364 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_TMS derivative 7.337700496069004 +434.22321 CC BY-NC 2415.476 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_3TMS 6.949011804243075 +362.18381 CC BY-NC 2475.613 Price et al., RECETOX, Masaryk University (CZ) Acetylserotonin_2TMS isomer 1 7.134617180165526 +136.05856 CC BY-NC 1443.328 Price et al., RECETOX, Masaryk University (CZ) Methylnicotinamide 3.3565019233430204 +261.06659 CC BY-NC 1376.073 Price et al., RECETOX, Masaryk University (CZ) Pipecolinic acid_2TMS 3.1220231604529958 +201.11786 CC BY-NC 1292.953 Price et al., RECETOX, Masaryk University (CZ) Pipecolinic acid_1TMS 2.8806192451019776 +194.06293 CC BY-NC 1316.816 Price et al., RECETOX, Masaryk University (CZ) Nicotinic acid_1TMS 2.9467540450363083 +362.16293 CC BY-NC 1664.769 Price et al., RECETOX, Masaryk University (CZ) Ribose_4TMS 4.366125473784941 +342.13101 CC BY-NC 1892.004 Price et al., RECETOX, Masaryk University (CZ) Syringic acid_2TMS 5.267193046945155 +367.16711 CC BY-NC 2118.982 Price et al., RECETOX, Masaryk University (CZ) Guanine_3TMS 6.055099291874508 +439.20303 CC BY-NC 2175.041 Price et al., RECETOX, Masaryk University (CZ) Guanine_4TMS 6.22383436145032 +260.14963 CC BY-NC 1282.975 Price et al., RECETOX, Masaryk University (CZ) Leucine_2TMS 2.853317974726836 +458.17902 CC BY-NC 1951.021 Price et al., RECETOX, Masaryk University (CZ) Gallic acid_4TMS 5.511906403839568 +396.16028 CC BY-NC 2131.329 Price et al., RECETOX, Masaryk University (CZ) trans-Caffeic acid_3TMS 6.091646562259711 +396.1604 CC BY-NC 1975.29 Price et al., RECETOX, Masaryk University (CZ) cis-Caffeic acid_3TMS 5.60867209847706 +525.24902 CC BY-NC 2071.766 Price et al., RECETOX, Masaryk University (CZ) Acetylglucosamine_5TMS isomer 1 5.920178866623973 +579.297 CC BY-NC 2081.004 Price et al., RECETOX, Masaryk University (CZ) Acetylglucosamine_5TMS isomer 2 5.946197806870793 +326.1362 CC BY-NC 1761.149 Price et al., RECETOX, Masaryk University (CZ) 4-Hydroxy-3methoxyphenylacetic acid_2TMS 4.743092088606552 +278.12305 CC BY-NC 1317.247 Price et al., RECETOX, Masaryk University (CZ) Glycine_3TMS 2.9479640752130774 +270.12137 CC BY-NC 1402.643 Price et al., RECETOX, Masaryk University (CZ) Thymine_2TMS 3.2089452712858346 +348.1713 CC BY-NC 1658.764 Price et al., RECETOX, Masaryk University (CZ) Asparagine_3TMS 4.343192519565847 +368.1339 CC BY-NC 1499.852 Price et al., RECETOX, Masaryk University (CZ) Asparagine_2TMS 3.599296072071003 +420.21198 CC BY-NC 1598.743 Price et al., RECETOX, Masaryk University (CZ) Asparagine_4TMS isomer 1 4.094203337774629 +420.21072 CC BY-NC 1619.979 Price et al., RECETOX, Masaryk University (CZ) Asparagine_4TMS isomer 2 4.188056056713636 +320.15897 CC BY-NC 1782.981 Price et al., RECETOX, Masaryk University (CZ) Azelaic acid_2TMS 4.831474397390476 +319.14154 CC BY-NC 1960.418 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetic acid_2TMS 5.549998336897806 +245.10255 CC BY-NC 1919.926 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetic acid_1TMS 5.382843094675469 +355.1398 CC BY-NC 2119.143 Price et al., RECETOX, Masaryk University (CZ) Acetyltyrosine_2TMS 6.05557260906063 +426.17551 CC BY-NC 2085.942 Price et al., RECETOX, Masaryk University (CZ) Acetyltyrosine_3TMS 5.960108811368132 +518.24091 CC BY-NC 1900.622 Price et al., RECETOX, Masaryk University (CZ) Allantoin_5TMS 5.3025649872865355 +446.20102 CC BY-NC 1877.684 Price et al., RECETOX, Masaryk University (CZ) Allantoin_4TMS 5.209118259754561 +374.16168 CC BY-NC 2065.527 Price et al., RECETOX, Masaryk University (CZ) Allantoin_3TMS 5.90253865677221 +252.10365 CC BY-NC 1988.727 Price et al., RECETOX, Masaryk University (CZ) Theobromine_1TMS 5.65944936257908 +473.1601 CC BY-NC 2310.707 Price et al., RECETOX, Masaryk University (CZ) Glucose-6-phosphate_6TMS isomer 1 6.631581399081059 +472.16409 CC BY-NC 2332.412 Price et al., RECETOX, Masaryk University (CZ) Glucose-6-phosphate_6TMS isomer 2 6.6955556780884935 +434.21536 CC BY-NC 1936.412 Price et al., RECETOX, Masaryk University (CZ) Galactitol_6TMS 5.4516307464067655 +422.21552 CC BY-NC 1713.998 Price et al., RECETOX, Masaryk University (CZ) Ribitol_5TMS 4.55441174372676 +363.17084 CC BY-NC 1611.723 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_3TMS spectra 2 4.152543026755524 +273.12088 CC BY-NC 1519.766 Price et al., RECETOX, Masaryk University (CZ) Pyroglutamic acid_2TMS 3.697004070497553 +285.13287 CC BY-NC 1528.459 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_2TMS 3.741090592975653 +460.40933 CC BY-NC 3195.161 Price et al., RECETOX, Masaryk University (CZ) Cholestanol_1TMS 8.781910602792141 +249.07844 CC BY-NC 1318.455 Price et al., RECETOX, Masaryk University (CZ) Succinic acid_1TMS 2.951359117614298 +598.29169 CC BY-NC 2734.555 Price et al., RECETOX, Masaryk University (CZ) Maltose_8TMS isomer 1 7.6623204786127275 +624.3072 CC BY-NC 2762.246 Price et al., RECETOX, Masaryk University (CZ) Maltose_8TMS isomer 2 7.714275198141205 +292.13931 CC BY-NC 1366.752 Price et al., RECETOX, Masaryk University (CZ) Alanine_3TMS 3.0929678312285684 +227.02199 CC BY-NC 1133.662 Price et al., RECETOX, Masaryk University (CZ) Alanine_2TMS 2.4134751414060034 +232.07872 CC BY-NC 1772.129 Price et al., RECETOX, Masaryk University (CZ) Indole-2-carboxylic acid_1TMS 4.7875615536883 +273.11054 CC BY-NC 1223.943 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_2TMS 2.6911733058721605 +415.03641 CC BY-NC 1722.841 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_4TMS 4.58927521444164 +300.2475 CC BY-NC 1839.995 Price et al., RECETOX, Masaryk University (CZ) Myristic acid_1TMS 5.058912058161569 +306.13684 CC BY-NC 1512.481 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_3TMS isomer 3.6606349223994292 +333.15714 CC BY-NC 2080.405 Price et al., RECETOX, Masaryk University (CZ) 3-Indolepropionic acid 5.944511539027266 +261.11783 CC BY-NC 2031.59 Price et al., RECETOX, Masaryk University (CZ) 3-Indolepropionic acid_1TMS 5.803156515758376 +305.12579 CC BY-NC 2023.71 Price et al., RECETOX, Masaryk University (CZ) Indole-3-carboxylic acid_2TMS 5.778671783789439 +451.18115 CC BY-NC 1874.721 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid-1,5-lactone 5.197193853780369 +466.20514 CC BY-NC 1888.373 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid-1,4-lactone 5.252390894554229 +614.27368 CC BY-NC 1994.983 Price et al., RECETOX, Masaryk University (CZ) Gluconic acid_6TMS 5.682207106790647 +377.16287 CC BY-NC 1917.593 Price et al., RECETOX, Masaryk University (CZ) Gluconolactone 5.373097819785549 +208.0979 CC BY-NC 1456.937 Price et al., RECETOX, Masaryk University (CZ) Methylnicotinamide_1TMS 3.410532868746583 +466.22858 CC BY-NC 1877.592 Price et al., RECETOX, Masaryk University (CZ) Mannose_5TMS isomer 1 5.208747586122066 +448.21866 CC BY-NC 1895.569 Price et al., RECETOX, Masaryk University (CZ) Mannose_5TMS isomer 2 5.281782733831239 +376.19946 CC BY-NC 2384.715 Price et al., RECETOX, Masaryk University (CZ) Melatonin_2TMS 6.852519501017385 +304.15997 CC BY-NC 2445.713 Price et al., RECETOX, Masaryk University (CZ) Melatonin_1TMS 7.04483944019245 +543.21246 CC BY-NC 2564.368 Price et al., RECETOX, Masaryk University (CZ) Inosine_4TMS 7.33402757592327 +242.02328 CC BY-NC 1433.812 Price et al., RECETOX, Masaryk University (CZ) Acetylleucine_1TMS 3.320201434849411 +304.15579 CC BY-NC 1421.252 Price et al., RECETOX, Masaryk University (CZ) Acetylleucine_2TMS 3.2740267968123633 +268.11243 CC BY-NC 1708.024 Price et al., RECETOX, Masaryk University (CZ) Homoveratric_acid_1TMS 4.53106368618474 +434.2149 CC BY-NC 1925.111 Price et al., RECETOX, Masaryk University (CZ) Mannitol_6TMS 5.404508415472799 +222.14323 CC BY-NC 1321.728 Price et al., RECETOX, Masaryk University (CZ) Thymol_1TMS 2.96058528430428 +406.18625 CC BY-NC 2212.521 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_3TMS 6.33806719094516 +331.14139 CC BY-NC 2153.768 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_2TMS 6.159109991782635 +378.10901 CC BY-NC 1733.549 Price et al., RECETOX, Masaryk University (CZ) trans-Aconitic acid_3TMS 4.631897839622167 +468.37778 CC BY-NC 3264.982 Price et al., RECETOX, Masaryk University (CZ) Ergosterol_1TMS 9.065607996257825 +277.10928 CC BY-NC 1421.292 Price et al., RECETOX, Masaryk University (CZ) 3-Methylglutaric acid_2TMS 3.2741708533160097 +396.19299 CC BY-NC 1707.47 Price et al., RECETOX, Masaryk University (CZ) Arabitol_5TMS 4.528907652076575 +413.3653 CC BY-NC 3300.418 Price et al., RECETOX, Masaryk University (CZ) Cholestenone 9.20146046060709 +434.21451 CC BY-NC 1932.941 Price et al., RECETOX, Masaryk University (CZ) Sorbitol_6TMS 5.437185139233706 +269.13876 CC BY-NC 1299.49 Price et al., RECETOX, Masaryk University (CZ) Isoleucine_2TMS 2.8985939273551 +464.2132 CC BY-NC 1861.884 Price et al., RECETOX, Masaryk University (CZ) Fructose_5TMS isomer 1 5.145817595857719 +555.26501 CC BY-NC 1871.707 Price et al., RECETOX, Masaryk University (CZ) Fructose_5TMS isomer 2 5.185091845779339 +249.05966 CC BY-NC 1350.603 Price et al., RECETOX, Masaryk University (CZ) Fumaric acid_2TMS 3.044120353339771 +468.15952 CC BY-NC 1801.269 Price et al., RECETOX, Masaryk University (CZ) Isocitric acid_4TMS 4.90508309309253 +204.09969 CC BY-NC 1246.784 Price et al., RECETOX, Masaryk University (CZ) Urea_2TMS 2.754529495614425 +276.15033 CC BY-NC 1199.655 Price et al., RECETOX, Masaryk University (CZ) Urea_3TMS 2.62171901254956 +643.29096 CC BY-NC 2761.007 Price et al., RECETOX, Masaryk University (CZ) Guanosine_5TMS 7.7118151282201906 +371.18732 CC BY-NC 1914.512 Price et al., RECETOX, Masaryk University (CZ) Histidine_3TMS 5.360237577828186 +443.22736 CC BY-NC 2146.867 Price et al., RECETOX, Masaryk University (CZ) Histidine_4TMS 6.138245931071317 +421.19458 CC BY-NC 1640.562 Price et al., RECETOX, Masaryk University (CZ) Xylose_4TMS 4.272305024440942 +190.07045 CC BY-NC 1269.712 Price et al., RECETOX, Masaryk University (CZ) Acetylalanine_1TMS 2.8171629114733294 +392.20975 CC BY-NC 1940.186 Price et al., RECETOX, Masaryk University (CZ) Glycylleucine_3TMS 5.467294206126632 +384.16013 CC BY-NC 1815.935 Price et al., RECETOX, Masaryk University (CZ) 3,4-Dihydroxybenzeneacetic acid_3TMS 4.963561365764031 +476.27365 CC BY-NC 1870.232 Price et al., RECETOX, Masaryk University (CZ) Glycylleucine_4TMS 5.179178851752336 +318.15744 CC BY-NC 2098.84 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetamide_2TMS 5.996682458626514 +389.18936 CC BY-NC 2048.997 Price et al., RECETOX, Masaryk University (CZ) Indole-3-acetamide_3TMS 5.855095226508968 +520.3761 CC BY-NC 3290.675 Price et al., RECETOX, Masaryk University (CZ) Lithocholic acid_2TMS 9.166370101937632 +464.2132 CC BY-NC 1868.664 Price et al., RECETOX, Masaryk University (CZ) Allose_5TMS isomer 1 5.172899525485256 +402.17654 CC BY-NC 1895.068 Price et al., RECETOX, Masaryk University (CZ) Allose_5TMS isomer 2 5.279728882591327 +390.23691 CC BY-NC 2274.265 Price et al., RECETOX, Masaryk University (CZ) Tetradecanedioic acid_2TMS 6.523680321414422 +596.39124 CC BY-NC 3706.675 Price et al., RECETOX, Masaryk University (CZ) Deoxycholic acid_3TMS 11.04837323084504 +396.19266 CC BY-NC 1706.712 Price et al., RECETOX, Masaryk University (CZ) Arabitol_5TMS 4.52596032049395 +459.14395 CC BY-NC 1820.179 Price et al., RECETOX, Masaryk University (CZ) Phosphoserine_4TMS 4.9804126669930415 +337.11273 CC BY-NC 1479.336 Price et al., RECETOX, Masaryk University (CZ) Malic acid_3TMS 3.505360516582923 +256.10553 CC BY-NC 1340.716 Price et al., RECETOX, Masaryk University (CZ) Uracil_2TMS 3.015030718390016 +555.25403 CC BY-NC 2626.723 Price et al., RECETOX, Masaryk University (CZ) Adenosine_4TMS 7.452865627363756 +627.2951 CC BY-NC 2694.825 Price et al., RECETOX, Masaryk University (CZ) Adenosine_5TMS 7.59024337724521 +324.98636 CC BY-NC 1925.08 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_2TMS 5.4043788999043025 +476.2366 CC BY-NC 1850.038 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_4TMS 5.09871430408975 +308.15137 CC BY-NC 1526.173 Price et al., RECETOX, Masaryk University (CZ) gamma-Aminobutyric acid_3TMS 3.729437498688706 +401.98407 CC BY-NC 1744.992 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamine_3TMS 4.677824911544123 +247.11795 CC BY-NC 1267.765 Price et al., RECETOX, Masaryk University (CZ) gamma-Aminobutyric acid_2TMS 2.81185868120309 +219.10622 CC BY-NC 1160.418 Price et al., RECETOX, Masaryk University (CZ) Sarcosine_2TMS 2.502205019183438 +262.10492 CC BY-NC 1226.577 Price et al., RECETOX, Masaryk University (CZ) 2-Methylmalonic acid_2TMS 2.698557942365996 +273.12122 CC BY-NC 1518.258 Price et al., RECETOX, Masaryk University (CZ) Pyroglutamic acid_2TMS 3.6894267466627975 +391.166 CC BY-NC 1654.213 Price et al., RECETOX, Masaryk University (CZ) Acetylaspartic acid_3TMS 4.325691812942683 +330.10126 CC BY-NC 1662.921 Price et al., RECETOX, Masaryk University (CZ) Taurine_3TMS 4.359084290952733 +508.25763 CC BY-NC 2081.314 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_4TMS 5.947070553499146 +467.15692 CC BY-NC 1800.533 Price et al., RECETOX, Masaryk University (CZ) Citric acid_4TMS 4.902135506831701 +581.29388 CC BY-NC 2068.947 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_5TMS isomer 1 5.912219445317769 +372.12848 CC BY-NC 1730.0 Price et al., RECETOX, Masaryk University (CZ) Orotic acid_3TMS 4.617727772009841 +434.20194 CC BY-NC 2091.044 Price et al., RECETOX, Masaryk University (CZ) Acetylgalactosamine_5TMS isomer 2 5.974520248099473 +373.20316 CC BY-NC 1808.72 Price et al., RECETOX, Masaryk University (CZ) Arginine_3TMS 4.934848243267241 +539.2533 CC BY-NC 3541.85 Price et al., RECETOX, Masaryk University (CZ) Maltotriose_11TMS isomer 1 10.100695082432104 +648.42804 CC BY-NC 3577.725 Price et al., RECETOX, Masaryk University (CZ) Maltotriose_11TMS isomer 2 10.282996528000915 +410.17297 CC BY-NC 1548.223 Price et al., RECETOX, Masaryk University (CZ) Threonic acid_4TMS 3.842815723157722 +325.00406 CC BY-NC 1383.911 Price et al., RECETOX, Masaryk University (CZ) Threonine_3TMS spectra 2 3.1470012548124995 +334.17438 CC BY-NC 1884.285 Price et al., RECETOX, Masaryk University (CZ) Sebacid acid_2TMS 5.235790730445155 +312.11047 CC BY-NC 1599.903 Price et al., RECETOX, Masaryk University (CZ) Hypotaurine_3TMS 4.09955385055339 +333.12225 CC BY-NC 2064.473 Price et al., RECETOX, Masaryk University (CZ) Kynurenic acid_2TMS 5.899548499050379 +390.21848 CC BY-NC 1751.486 Price et al., RECETOX, Masaryk University (CZ) Theanine_3TMS 4.704014906875879 +318.1786 CC BY-NC 1767.969 Price et al., RECETOX, Masaryk University (CZ) Theanine_2TMS 4.7707118148921275 +311.11298 CC BY-NC 1691.138 Price et al., RECETOX, Masaryk University (CZ) 4-Methoxymandelic acid_2TMS 4.466095106465019 +404.23398 CC BY-NC 2099.177 Price et al., RECETOX, Masaryk University (CZ) Acetyllysine_3TMS 5.997645646841121 +476.27362 CC BY-NC 2062.792 Price et al., RECETOX, Masaryk University (CZ) Acetyllysine_4TMS 5.894772033149257 +298.28644 CC BY-NC 2123.088 Price et al., RECETOX, Masaryk University (CZ) Methyl stearate 6.067198360535161 +334.18509 CC BY-NC 1718.079 Price et al., RECETOX, Masaryk University (CZ) 6-Aminocaproic acid_3TMS 4.5704590010394615 +275.17328 CC BY-NC 1489.369 Price et al., RECETOX, Masaryk University (CZ) 6-Aminocaproic acid_2TMS 3.5504084399804774 +305.14038 CC BY-NC 1686.939 Price et al., RECETOX, Masaryk University (CZ) Suberic acid_2TMS 4.450138621127062 +234.10721 CC BY-NC 1564.514 Price et al., RECETOX, Masaryk University (CZ) alpha-Methylcinammic acid_1TMS 3.9265310547367207 +250.96794 CC BY-NC 1308.31 Price et al., RECETOX, Masaryk University (CZ) Maleic acid_2TMS 2.9230013587187655 +334.14865 CC BY-NC 1513.131 Price et al., RECETOX, Masaryk University (CZ) Hydroxyproline_3TMS 3.663854314458941 +498.91568 CC BY-NC 2272.319 Price et al., RECETOX, Masaryk University (CZ) Cystine_4TMS 6.517884130124581 +260.14963 CC BY-NC 1316.851 Price et al., RECETOX, Masaryk University (CZ) Norleucine_2TMS 2.946852282510461 +329.17691 CC BY-NC 1545.214 Price et al., RECETOX, Masaryk University (CZ) Creatinine_3TMS 3.82727729621824 +338.13629 CC BY-NC 2077.594 Price et al., RECETOX, Masaryk University (CZ) Ferulic acid_2TMS 5.936598707420277 +263.09412 CC BY-NC 1396.082 Price et al., RECETOX, Masaryk University (CZ) Glutaric acid_2TMS 3.1868675808627214 +293.12958 CC BY-NC 1508.447 Price et al., RECETOX, Masaryk University (CZ) Methionine_2TMS 3.6407809204025168 +340.14175 CC BY-NC 2274.972 Price et al., RECETOX, Masaryk University (CZ) Cysteine_4TMS 6.52578525887413 +335.18893 CC BY-NC 1542.761 Price et al., RECETOX, Masaryk University (CZ) Cysteine_3TMS 3.8146112929910445 +305.15805 CC BY-NC 1420.506 Price et al., RECETOX, Masaryk University (CZ) beta-Alanine_3TMS 3.271343550935199 +263.10043 CC BY-NC 1674.306 Price et al., RECETOX, Masaryk University (CZ) Acetylmethionine_1TMS 4.402308260166768 +335.06458 CC BY-NC 1653.322 Price et al., RECETOX, Masaryk University (CZ) Acetylmethionine_2TMS 4.322250856539917 +434.26306 CC BY-NC 1908.314 Price et al., RECETOX, Masaryk University (CZ) Lysine_4TMS 5.334424681030788 +362.22369 CC BY-NC 1687.725 Price et al., RECETOX, Masaryk University (CZ) Lysine_3TMS 4.4531216462470935 +381.16385 CC BY-NC 1764.405 Price et al., RECETOX, Masaryk University (CZ) Methionine sulfoxide_3TMS 4.756276349442844 +261.10855 CC BY-NC 1226.034 Price et al., RECETOX, Masaryk University (CZ) Valine_2TMS 2.697037574346855 +390.15857 CC BY-NC 1883.896 Price et al., RECETOX, Masaryk University (CZ) Glucuro-3,6-lactone_3TMS isomer 1 5.234214520309086 +388.14252 CC BY-NC 1922.836 Price et al., RECETOX, Masaryk University (CZ) Glucuro-3,6-lactone_3TMS isomer 2 5.395002553931298 +451.21841 CC BY-NC 2614.971 Price et al., RECETOX, Masaryk University (CZ) Sucrose_8TMS 7.4292339824081415 +267.11365 CC BY-NC 1337.622 Price et al., RECETOX, Masaryk University (CZ) Itaconic acid_2TMS 3.006039852469469 +462.20978 CC BY-NC 1782.877 Price et al., RECETOX, Masaryk University (CZ) Shikimic acid_4TMS 4.831054089602621 +469.23215 CC BY-NC 1948.663 Price et al., RECETOX, Masaryk University (CZ) Epinepherine_4TMS 5.502251772451443 +305.16257 CC BY-NC 1883.718 Price et al., RECETOX, Masaryk University (CZ) Tryptophol_2TMS 5.233493463683389 +232.11545 CC BY-NC 1821.623 Price et al., RECETOX, Masaryk University (CZ) Tryptophol_1TMS 4.986141142621307 +383.16971 CC BY-NC 1925.553 Price et al., RECETOX, Masaryk University (CZ) Tyrosine_3TMS 5.406354990924065 +419.12936 CC BY-NC 2058.391 Price et al., RECETOX, Masaryk University (CZ) 3-Chlorotyrosine_3TMS 5.882215986133186 +229.11282 CC BY-NC 1522.196 Price et al., RECETOX, Masaryk University (CZ) Acetylproline_1TMS 3.7092619254740935 +312.1207 CC BY-NC 1746.645 Price et al., RECETOX, Masaryk University (CZ) Vanillic acid_2TMS 4.684484237650644 +335.17609 CC BY-NC 1438.379 Price et al., RECETOX, Masaryk University (CZ) Homoserine_3TMS 3.3374764380716306 +404.14093 CC BY-NC 1658.598 Price et al., RECETOX, Masaryk University (CZ) Homoserine_4TMS 4.3425561998367534 +384.16022 CC BY-NC 1813.416 Price et al., RECETOX, Masaryk University (CZ) Homogentisic acid_3TMS 4.953546998605186 +418.99484 CC BY-NC 2505.27 Price et al., RECETOX, Masaryk University (CZ) Homocysteine_4TMS 7.2128675299936 +351.15323 CC BY-NC 1645.979 Price et al., RECETOX, Masaryk University (CZ) Homocysteine_3TMS 4.2936756879718185 +464.18985 CC BY-NC 1932.408 Price et al., RECETOX, Masaryk University (CZ) Ascorbic acid_4TMS 5.4349641509970885 +498.86856 CC BY-NC 2728.015 Price et al., RECETOX, Masaryk University (CZ) Spermine_6TMS 7.650616132209053 +578.1349 CC BY-NC 2238.332 Price et al., RECETOX, Masaryk University (CZ) Spermine_derivative 6.416086991175791 +484.40952 CC BY-NC 3280.406 Price et al., RECETOX, Masaryk University (CZ) Stigmasterol_1TMS 9.127300979329974 +194.07974 CC BY-NC 1843.997 Price et al., RECETOX, Masaryk University (CZ) Caffeine 5.074763825852821 +509.22403 CC BY-NC 2077.476 Price et al., RECETOX, Masaryk University (CZ) Myo-inositol_6TMS 5.936266517174917 +176.09434 CC BY-NC 1704.209 Price et al., RECETOX, Masaryk University (CZ) Cotinine 4.516249867392151 +372.27695 CC BY-NC 2940.707 Price et al., RECETOX, Masaryk University (CZ) Progesterone 8.193381001279805 +266.10165 CC BY-NC 1791.219 Price et al., RECETOX, Masaryk University (CZ) Acetylphenylalanine_1TMS 4.864716107365632 +351.16812 CC BY-NC 1773.636 Price et al., RECETOX, Masaryk University (CZ) Acetylalanine_2TMS 4.793664466849357 +456.18604 CC BY-NC 2079.217 Price et al., RECETOX, Masaryk University (CZ) Uric acid_4TMS 5.941167396601378 +261.0784 CC BY-NC 1344.988 Price et al., RECETOX, Masaryk University (CZ) Citraconic acid_2TMS 3.0275304754301344 +314.08749 CC BY-NC 1708.782 Price et al., RECETOX, Masaryk University (CZ) Quinolinic aicd_2TMS 4.534016230539935 +405.18152 CC BY-NC 1736.717 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamic acid_3TMS 4.644578835758108 +320.11572 CC BY-NC 1759.747 Price et al., RECETOX, Masaryk University (CZ) Acetylglutamic acid_2TMS 4.7374169426080925 +464.252 CC BY-NC 2446.155 Price et al., RECETOX, Masaryk University (CZ) Serotonin_4TMS 7.046217562622479 +390.19714 CC BY-NC 2474.028 Price et al., RECETOX, Masaryk University (CZ) Serotonin_3TMS 7.1300804106966496 +368.15134 CC BY-NC 1998.854 Price et al., RECETOX, Masaryk University (CZ) Xanthine_3TMS 5.6959732671312855 +308.13397 CC BY-NC 1353.518 Price et al., RECETOX, Masaryk University (CZ) Serine_3TMS 3.052808911759839 +380.17392 CC BY-NC 1559.921 Price et al., RECETOX, Masaryk University (CZ) Serine_4TMS 3.9030499284566726 +462.21869 CC BY-NC 2362.292 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_3TMS 6.784419048717914 +390.17914 CC BY-NC 2417.979 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_2TMS isomer 1 6.956987469937696 +503.2298 CC BY-NC 2479.712 Price et al., RECETOX, Masaryk University (CZ) Tryptophan_derivative 7.146204833823661 +386.14746 CC BY-NC 2531.8 Price et al., RECETOX, Masaryk University (CZ) Acetyltryptophan_2TMS isomer 2 7.2714184152340025 +304.17181 CC BY-NC 1950.659 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_2TMS 5.5104264689439635 +475.0034 CC BY-NC 2137.466 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_derivative 6.1099807517921 +359.02829 CC BY-NC 2197.85 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_3TMS 6.293449147638638 +374.20206 CC BY-NC 2210.789 Price et al., RECETOX, Masaryk University (CZ) Tryptamine_3TMS 6.332809970388428 +416.25623 CC BY-NC 2684.039 Price et al., RECETOX, Masaryk University (CZ) Estradiol_2TMS 7.5693801047163465 +414.24042 CC BY-NC 2717.327 Price et al., RECETOX, Masaryk University (CZ) Dehydroestradiol_2TMS 7.63155219017735 +426.20065 CC BY-NC 2174.229 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_3TMS 6.22135662682439 +484.6163 CC BY-NC 2127.988 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_4TMS 6.081709833059625 +363.17108 CC BY-NC 1603.813 Price et al., RECETOX, Masaryk University (CZ) Glutamic acid_3TMS spectra 1 4.117384423223167 +328.2792 CC BY-NC 2031.754 Price et al., RECETOX, Masaryk University (CZ) Palmitic acid_1TMS 5.803658824499167 +350.14514 CC BY-NC 2149.28 Price et al., RECETOX, Masaryk University (CZ) Kynurenine_2TMS 6.1455313074683815 +341.01743 CC BY-NC 2140.445 Price et al., RECETOX, Masaryk University (CZ) 1-Octadecanol_1TMS 6.118915496630736 +440.22937 CC BY-NC 2063.897 Price et al., RECETOX, Masaryk University (CZ) Dopamine_4TMS 5.897912908699606 +369.12262 CC BY-NC 1803.491 Price et al., RECETOX, Masaryk University (CZ) Dopamine_3TMS 4.913973377151854 +371.22736 CC BY-NC 2690.648 Price et al., RECETOX, Masaryk University (CZ) Estrone_1TMS 7.582242802462567 +342.20087 CC BY-NC 2649.305 Price et al., RECETOX, Masaryk University (CZ) Estrone_1TMS 7.499117036476692 +407.17627 CC BY-NC 2196.115 Price et al., RECETOX, Masaryk University (CZ) 5-Hydroxyindole-3-acetic acid_3TMS 6.288160067297115 +519.20136 CC BY-NC 2427.129 Price et al., RECETOX, Masaryk University (CZ) Uridine_4TMS isomer 1 6.986151101623792 +517.20398 CC BY-NC 2478.395 Price et al., RECETOX, Masaryk University (CZ) Uridine_4TMS isomer 2 7.142505140598561 +326.26367 CC BY-NC 2012.293 Price et al., RECETOX, Masaryk University (CZ) Palmitoleic acid_1TMS 5.741825362676127 +246.13393 CC BY-NC 1244.507 Price et al., RECETOX, Masaryk University (CZ) Norvaline_2TMS 2.748271788709345 +323.03726 CC BY-NC 1469.973 Price et al., RECETOX, Masaryk University (CZ) Norvaline_3TMS 3.4647871443618192 +261.11807 CC BY-NC 1887.648 Price et al., RECETOX, Masaryk University (CZ) Methyl-3-indolylacetate_1TMS 5.24944199854047 +486.42563 CC BY-NC 3342.255 Price et al., RECETOX, Masaryk University (CZ) beta-Sitosterol_1TMS 9.331518986178617 +294.134 CC BY-NC 1622.569 Price et al., RECETOX, Masaryk University (CZ) Phenylalanine_2TMS 4.1989713540268445 +460.95105 CC BY-NC 1907.744 Price et al., RECETOX, Masaryk University (CZ) Homocitrulline_4TMS 5.332056095687915 +278.10501 CC BY-NC 1497.347 Price et al., RECETOX, Masaryk University (CZ) Acetylserine_2TMS 3.587440282705358 +456.37824 CC BY-NC 3220.533 Price et al., RECETOX, Masaryk University (CZ) 7-Dehydrocholesterol_1TMS 8.880998415465985 +271.08026 CC BY-NC 1506.984 Price et al., RECETOX, Masaryk University (CZ) Salicylic acid_2TMS 3.6336373506635673 +557.59625 CC BY-NC 2684.795 Price et al., RECETOX, Masaryk University (CZ) Cytidine_5TMS 7.570863137424369 +359.2977 CC BY-NC 2235.718 Price et al., RECETOX, Masaryk University (CZ) Stearic acid_1TMS 6.408213400845792 +279.13321 CC BY-NC 1866.714 Price et al., RECETOX, Masaryk University (CZ) Adenine_2TMS 5.165099297439333 +466.22934 CC BY-NC 1884.504 Price et al., RECETOX, Masaryk University (CZ) Galactose_5TMS isomer 1 5.236678361994542 +351.17252 CC BY-NC 1925.431 Price et al., RECETOX, Masaryk University (CZ) Adenine_3TMS 5.405845315491951 +480.24384 CC BY-NC 1907.299 Price et al., RECETOX, Masaryk University (CZ) Galactose_5TMS isomer 2 5.330207679514004 +323.13168 CC BY-NC 1799.822 Price et al., RECETOX, Masaryk University (CZ) Hippuric acid_2TMS 4.899286656426797 +238.07059 CC BY-NC 1842.755 Price et al., RECETOX, Masaryk University (CZ) Hippuric acid_1TMS 5.0698433745607865 +458.97305 CC BY-NC 1783.803 Price et al., RECETOX, Masaryk University (CZ) 2-Deoxyglucose_4TMS 4.834795956239019 +359.11441 CC BY-NC 1734.565 Price et al., RECETOX, Masaryk University (CZ) 2,3-Dihydroxybenzoic acid_3TMS 4.63596156580473 +468.37845 CC BY-NC 3053.203 Price et al., RECETOX, Masaryk University (CZ) Ergocalciferol_TMS 8.398530080914414 +270.25577 CC BY-NC 1925.397 Price et al., RECETOX, Masaryk University (CZ) Methyl palmitate 5.4057032730000225 +259.07892 CC BY-NC 1551.845 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_2TMS isomer 2 3.8615078611949776 +256.1189 CC BY-NC 1432.859 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_2TMS isomer 1 3.316630064434183 +331.14514 CC BY-NC 1526.203 Price et al., RECETOX, Masaryk University (CZ) Maleamic acid_3TMS 3.7295901788399397 +466.22998 CC BY-NC 1890.842 Price et al., RECETOX, Masaryk University (CZ) Glucose_5TMS isomer 1 5.262449878940552 +448.21909 CC BY-NC 1911.034 Price et al., RECETOX, Masaryk University (CZ) Glucose_5TMS isomer 2 5.345740866040592 +349.15625 CC BY-NC 1510.38 Price et al., RECETOX, Masaryk University (CZ) Aspartic acid_3TMS isomer 3.6502666916040383 +502.42047 CC BY-NC 3147.115 Price et al., RECETOX, Masaryk University (CZ) alpha-Tocopherol_1TMS 8.623829764397167 +502.332 CC BY-NC 2250.516 Price et al., RECETOX, Masaryk University (CZ) Spermidine_5TMS 6.452703139283529 +423.76837 CC BY-NC 2199.144 Price et al., RECETOX, Masaryk University (CZ) Spermidine_4TMS 6.297392320220081 +255.11404 CC BY-NC 1517.806 Price et al., RECETOX, Masaryk University (CZ) Cytosine_2TMS 3.6871602269074017 +327.16107 CC BY-NC 1621.093 Price et al., RECETOX, Masaryk University (CZ) Cytosine_3TMS 4.192763411699628 +462.2586 CC BY-NC 1850.448 Price et al., RECETOX, Masaryk University (CZ) Glycylvaline_4TMS 5.1003411431856245 +280.11725 CC BY-NC 1802.407 Price et al., RECETOX, Masaryk University (CZ) Hypoxanthine_2TMS 4.909637836313574 +417.30649 CC BY-NC 2851.973 Price et al., RECETOX, Masaryk University (CZ) Pregnenolone_1TMS 7.95575589617099 +471.2048 CC BY-NC 2088.587 Price et al., RECETOX, Masaryk University (CZ) Levodopa_4TMS 5.967573368115994 +224.08672 CC BY-NC 1457.841 Price et al., RECETOX, Masaryk University (CZ) 2-Methoxybenzoic acid_1TMS 3.414214276291812 +531.23712 CC BY-NC 2673.374 Price et al., RECETOX, Masaryk University (CZ) 5-Methylcytidine_4TMS isomer 1 7.548183869472435 +557.9187 CC BY-NC 2717.599 Price et al., RECETOX, Masaryk University (CZ) 5-Methylcytidine_4TMS isomer 2 7.632038700986074 +306.09992 CC BY-NC 1644.168 Price et al., RECETOX, Masaryk University (CZ) Acetylaspartic acid_2TMS 4.286561210670023 +322.14883 CC BY-NC 1381.929 Price et al., RECETOX, Masaryk University (CZ) Threonine_3TMS spectra 1 3.140635678354363 +326.96603 CC BY-NC 1646.616 Price et al., RECETOX, Masaryk University (CZ) 2-Oxoadipic acid_2TMS isomer 2 4.296171360077359 +328.98157 CC BY-NC 1621.799 Price et al., RECETOX, Masaryk University (CZ) 2-Oxoadipic acid_2TMS isomer 1 4.19573688603876 +517.22162 CC BY-NC 2681.155 Price et al., RECETOX, Masaryk University (CZ) Cytidine_4TMS 7.563697113127376 +456.37826 CC BY-NC 3260.078 Price et al., RECETOX, Masaryk University (CZ) Dehydrocholesterol_1TMS 9.045454406887803 +466.36206 CC BY-NC 3289.183 Price et al., RECETOX, Masaryk University (CZ) Dehydroergosterol_1TMS 9.160815942950672 +454.36246 CC BY-NC 3242.543 Price et al., RECETOX, Masaryk University (CZ) Cholestatrienol_1TMS 8.972336003301246 +258.09448 CC BY-NC 1304.064 Price et al., RECETOX, Masaryk University (CZ) Proline_2TMS 2.911226441931007