From de70aebf749100458b042c4b1d2c91f58552dc2d Mon Sep 17 00:00:00 2001 From: albertogilf Date: Tue, 21 Apr 2026 16:38:33 +0200 Subject: [PATCH 1/4] Update gradient data in 0055_gradient.tsv Update gradient data in 0055_gradient.tsv according to the chromatographic method described in https://www.sciencedirect.com/science/article/pii/S0003267012000062?via%3Dihub --- processed_data/0055/0055_gradient.tsv | 13 +++++++++++-- 1 file changed, 11 insertions(+), 2 deletions(-) diff --git a/processed_data/0055/0055_gradient.tsv b/processed_data/0055/0055_gradient.tsv index 506252b29..6045093a0 100644 --- a/processed_data/0055/0055_gradient.tsv +++ b/processed_data/0055/0055_gradient.tsv @@ -1,3 +1,12 @@ t [min] A [%] B [%] C [%] D [%] flow rate [ml/min] -0 100 0 0 0 -7 0 100 0 0 +0.0 95 5 0 0 0.5 +1.0 92 8 0 0 0.5 +2.0 85 15 0 0 0.6 +3.0 60 40 0 0 0.7 +4.0 30 70 0 0 0.8 +4.5 0 100 0 0 1.0 +5.0 0 100 0 0 1.2 +6.4 0 100 0 0 1.2 +6.6 95 5.0 0 0 1.0 +6.8 95 5.0 0 0 0.5 +7.0 95 5.0 0 0 0.5 From c2d40b96a9493d2977fb25f744db03effd922106 Mon Sep 17 00:00:00 2001 From: Github Actions Date: Tue, 21 Apr 2026 14:43:16 +0000 Subject: [PATCH 2/4] Preprocessing 0055 --- .../0055_descriptors_isomeric_success.tsv | 1 + ...55_fingerprints_ecfp6_isomeric_success.tsv | 1 + ...55_fingerprints_maccs_isomeric_success.tsv | 1 + ..._fingerprints_pubchem_isomeric_success.tsv | 1 + processed_data/0055/0055_gradient.tsv | 13 +- processed_data/0055/0055_metadata.tsv | 4 +- processed_data/0055/0055_report_canonical.pdf | Bin 17710 -> 17710 bytes processed_data/0055/0055_report_isomeric.pdf | Bin 13410 -> 13334 bytes .../0055/0055_rtdata_canonical_success.tsv | 12 +- .../0055/0055_rtdata_isomeric_failed.tsv | 1 - .../0055/0055_rtdata_isomeric_success.tsv | 1 + .../0055/0055_validation_qspr_outliers.tsv | 15 ++ processed_data/studies.tsv | 248 +++++++++--------- raw_data/0055/0055_rtdata.tsv | 2 +- raw_data/0055/0055_rtdata.tsv.old | 185 +++++++++++++ 15 files changed, 340 insertions(+), 145 deletions(-) create mode 100644 processed_data/0055/0055_validation_qspr_outliers.tsv create mode 100644 raw_data/0055/0055_rtdata.tsv.old diff --git a/processed_data/0055/0055_descriptors_isomeric_success.tsv b/processed_data/0055/0055_descriptors_isomeric_success.tsv index 625117ba9..3e5a2db02 100644 --- a/processed_data/0055/0055_descriptors_isomeric_success.tsv +++ b/processed_data/0055/0055_descriptors_isomeric_success.tsv @@ -75,3 +75,4 @@ id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.un 0055_00173 11.890000000000006 15.997938828051705 -0.3932186718973638 0.2589628320941065 3.913243274651522 12.809865657581307 0.9583333333333334 5.7559999999999985 392.572911386221 1 4 3.6599999999999997 2 15 31 0 68 0 0 4.056799999999995 16.457626239999957 109.1956 1 4 0 1 0 0 0 1 3 0 0 0 0.19821935996493653 160 1901 57 57.04836618110744 2.037441649325266 9.881769100995323 9.881769100995323 0 5.954196310386876 77.76 1 0.5 0.520020955762976 6.644929333312817 6.949060755165436 2.112473971090738 10.739942760971246 25.596044524726818 6.290291670756787 9.763685728496458 6.908518168455544 0.25 0.7841369378620654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 10 0 0 0 8 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21.240374609781476 7.601832569762599 3.3525094227335845 0.9583333333333334 4285.04 0.6071428571428571 618 20.26722023457211 13.174411604617962 13.171581756237732 11.466622076041944 9.571683714608989 8.314899130804026 5.9245760677336206 4.577546174077757 17.93975904234622 11.754444350465102 11.296200311141263 10.316808654585062 8.712491440829606 7.0857227049426355 5.195915754630255 3.9838048849987957 7.651442510279255 12.87152112212384 21.062236811028786 6.657712211105776 11.522208723817158 17.783130687081908 3.059714684257983 0.21407617506269555 1.2778431760034685 0.25364688940716357 2.443603374195274 0.21407617506269555 1.1099378201754309 0.21603453863569563 0 0 0.08333333333333333 0.3739926982280069 1.001671947753726 0 0 0.08333333333333333 0.3739926982280069 0.9207872473599497 0 0 1 0 0 3 12 6 2 2486.214359294495 3106.293439258381 4926.681294956688 5479.5112587029635 4798.945111583956 31.097876142163784 32.328367908530254 51.76702089833633 59.65673581706051 55.98882779419308 0.34240524165762254 -0.1411517607809036 -0.022472679403921062 -0.00606050041672299 0.008138482098459278 3 4 44.68627999999999 72.11971999999996 0055_00177 11.889999999999995 15.998941079708317 -0.3884144475325456 0.18997765378575146 4.534894954898401 12.590285800001043 0.7619047619047619 0.14000000000000007 360.44481957751697 0 2 3.2199999999999998 4 13 29 0 54 0 0 1.0341999999999987 1.0695696399999972 96.699699999999993 0 4 0 1 0 0 0 1 3 0 0 0 0.2545019709147074 154 1425 59 52.97222990848459 2.0373934580186384 12.555494826861647 12.555494826861647 0 5.857980995127573 91.67 1 0.5 0.16666666666666669 4.439191750381925 3.9971965059329175 2.3189837636060755 9.152369232604341 20.196722169625932 8.842297859754169 6.86643562625151 8.003868130077175 1.1052094495921163 1.642784601307477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 8 0 1 0 3 0 0 4 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19.322235434007133 6.25 2.4860198911615687 0.7619047619047619 2599.05 0.6538461538461539 496 18.905412915006313 12.170504622625403 12.320085418354878 11.540204071145046 9.7161073600805 7.819332561635056 5.811462434821476 4.4308475600904345 15.585427388642392 9.803619654183983 9.380845364107817 8.411492937876579 6.976356761966987 5.3133177013901705 3.870424957381794 2.797157560552959 8.850815589820842 15.53077527549387 24.765232620502644 5.839662140621031 9.809733181499942 14.276588361815376 3.1703650942824857 0.32197527542968946 1.7814460640440457 0.5575667563086659 2.2351696409284947 0.24365261598403629 1.0354664317882458 0.2822980823269193 0 0 0.07216878364870323 0.4250237345359898 1.1166452579993968 0 0 0.07216878364870323 0.34499748902910643 0.7810258976872542 0 0 0 4 1 3 7 4 2 2288.5603998730635 2908.6643804824985 4750.539595968491 5325.088049417382 4509.9777937012395 29.87234517770473 30.66045988566282 51.320919771325634 64.86613377380522 60.42003264679453 0.5647014403345761 -0.10447778072342012 -0.2095146515732088 0.06537632352608462 0.01671951418461386 2 5 33.483796 59.64020399999997 0055_00178 11.996400465180818 15.998259300190785 -0.34967491172470044 0.29543348035092254 3.9458704518369685 7.677255243282732 0.8 -0.185 115.13065933054693 0 1 1.6799999999999997 2 5 8 1 17 0 0 -0.05659999999999932 0.0032035599999999226 28.1386 1 1 0 1 0 0 0 1 0 0 0 0 0.4287204324801707 36 62 6 15.420097821147108 1.9275122276433885 7.751338833153556 4.795523035494459 2.955815797659098 4 49.33 1 0.5 0 0 0 0 2.381101577952299 2.94168275343288 0 1 0 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.125 2.52 1.487603305785124 0.8 233.03 0.625 51 5.983127663125441 3.804530452640311 3.28855364161831 2.342638955843123 1.624056763549215 0.6380711874576984 0.3333333333333333 0 4.55413249871309 2.7668828932286735 1.9871761961701537 1.3584088961206904 0.8953267200055975 0.2511099295092309 0.0873102131254305 0 1.040440114519881 1.054737854124365 0.8047378541243652 0.29526789388256997 0.32155461010685266 0.1454725836900335 0.5 0 0.16666666666666666 0 0.15476670028543876 0 0.018633899812498248 0 0 0 0.14433756729740646 0.08333333333333333 0.16666666666666666 0 0 0.10206207261596577 0.051031036307982884 0.04365510656271525 0 0 1 0 0 1 3 0 0 306.5393215390627 331.2284393632814 396.9579260937503 191.11735959375005 107.41659675000005 9.908918372358372 8.996547820626018 11.93719878934741 7.771107148398363 5.32836790853026 0.2695486392402554 -0.12355758310869669 -0.0746472717744818 0.10851764305227353 -0.045087107789222716 2 3 11.456863 17.505136999999998 +0055_00179 11.993511702959225 15.995921210637375 -0.34640802487808453 0.2762861106208434 4.046579748564851 8.37057680114076 0.42857142857142855 -2.811 169.1814190458465 0 3 1.68 5 8 12 1 23 0 0 -1.9208999999999996 3.6898568099999984 44.34040000000002 1 1 1 1 1 0 0 1 0 0 0 0 0.46674714417288216 56 211 12 23.133633348255835 1.9278027790213195 13.403351443206216 4.749273807096124 8.654077636110092 4.584962500721156 78.92 0.75 0.42857142857142855 0 1.1905507889761497 0.6694329500821695 0 1.3103706971044482 4.196420878394961 0 1.6509636244473134 0 0 0.4999999999999999 0 0 0 0.25 0.19999999999999996 0 0.4999999999999999 0 0 0 0 0 0 0 1 0 1 0 0 2 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10.083333333333334 4.296875 3.114186851211073 0.42857142857142855 397.05 0.4166666666666667 130 9.137828201504695 5.5922241528750165 5.24125272933664 3.646606042027291 2.3369830364861177 1.4751011574348107 0.7778910852482664 0.5273516436051779 6.766396934908789 3.5456332890534275 2.6793302802082373 1.5046004367249795 0.8849878595734482 0.46435341147484366 0.21083103780752002 0.10035570295839988 1.9273535175993557 1.7772212582015732 1.9288995378043008 0.5148758961003184 0.5044362162240148 0.40692671248337886 1.0618348735555936 0 0.23570226039551587 0 0.4109140492847446 0 0.02151657414559676 0 0 0 0.11785113019775793 0.20118446353109126 0.13144585576580214 0 0 0.03333333333333333 0.05690355937288492 0.037178502388347016 0 0 2 1 0 0 2 0 0 542.3703006950076 594.4832671324466 751.5368943375859 532.8432032050782 401.2139391518555 14.628878974911334 13.6612755533478 18.629542956984782 14.43583488112014 10.522710055082946 0.3898052208090605 -0.1889829281948778 0.0011825001887207955 -0.019196622068457778 -0.06634625004894013 2 5 15.623276999999998 24.558723 diff --git a/processed_data/0055/0055_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0055/0055_fingerprints_ecfp6_isomeric_success.tsv index fe41e40e7..8f53c015f 100644 --- a/processed_data/0055/0055_fingerprints_ecfp6_isomeric_success.tsv +++ b/processed_data/0055/0055_fingerprints_ecfp6_isomeric_success.tsv @@ -75,3 +75,4 @@ id bits.on 0055_00173 5,15,20,26,49,60,76,85,87,89,94,108,118,153,163,182,207,222,228,231,252,261,281,285,290,316,326,340,351,352,401,402,408,424,437,480,482,499,508,530,566,609,626,657,690,710,713,727,752,753,759,772,777,802,818,851,860,879,936,948,964,969,976,987,999,1003,1009,1015,1022 0055_00177 15,20,21,25,26,36,61,72,85,89,117,129,134,139,141,148,153,208,216,222,245,255,302,305,313,315,326,351,357,358,399,401,408,449,458,472,499,508,513,566,603,626,627,648,649,681,713,727,733,749,751,755,768,772,782,801,836,852,855,862,898,926,948,968,973,1019,1022 0055_00178 15,20,32,79,89,94,199,233,237,411,438,508,626,662,677,727,772,924 +0055_00179 19,20,77,83,94,107,110,134,141,153,207,275,319,340,347,384,405,422,430,472,481,508,524,626,686,727,776,789,823,824,948,965,968,989 diff --git a/processed_data/0055/0055_fingerprints_maccs_isomeric_success.tsv b/processed_data/0055/0055_fingerprints_maccs_isomeric_success.tsv index ab8bf781d..beeb8f7d7 100644 --- a/processed_data/0055/0055_fingerprints_maccs_isomeric_success.tsv +++ b/processed_data/0055/0055_fingerprints_maccs_isomeric_success.tsv @@ -75,3 +75,4 @@ id bits.on 0055_00173 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 0055_00177 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 0055_00178 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 +0055_00179 54,65,75,77,79,80,83,84,85,90,93,95,96,104,108,111,120,121,122,123,131,137,139,142,148,151,154,155,156,157,158,159,160,161,162,164,165 diff --git a/processed_data/0055/0055_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0055/0055_fingerprints_pubchem_isomeric_success.tsv index 75ae6237a..7ba43e92d 100644 --- a/processed_data/0055/0055_fingerprints_pubchem_isomeric_success.tsv +++ b/processed_data/0055/0055_fingerprints_pubchem_isomeric_success.tsv @@ -75,3 +75,4 @@ id bits.on 0055_00173 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 0055_00177 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 0055_00178 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 +0055_00179 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 diff --git a/processed_data/0055/0055_gradient.tsv b/processed_data/0055/0055_gradient.tsv index 6045093a0..506252b29 100644 --- a/processed_data/0055/0055_gradient.tsv +++ b/processed_data/0055/0055_gradient.tsv @@ -1,12 +1,3 @@ t [min] A [%] B [%] C [%] D [%] flow rate [ml/min] -0.0 95 5 0 0 0.5 -1.0 92 8 0 0 0.5 -2.0 85 15 0 0 0.6 -3.0 60 40 0 0 0.7 -4.0 30 70 0 0 0.8 -4.5 0 100 0 0 1.0 -5.0 0 100 0 0 1.2 -6.4 0 100 0 0 1.2 -6.6 95 5.0 0 0 1.0 -6.8 95 5.0 0 0 0.5 -7.0 95 5.0 0 0 0.5 +0 100 0 0 0 +7 0 100 0 0 diff --git a/processed_data/0055/0055_metadata.tsv b/processed_data/0055/0055_metadata.tsv index 75e2754a4..1af1c0c87 100644 --- a/processed_data/0055/0055_metadata.tsv +++ b/processed_data/0055/0055_metadata.tsv @@ -1,2 +1,2 @@ -id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.A.heptafluorobutyric eluent.A.heptafluorobutyric.unit eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.B.heptafluorobutyric eluent.B.heptafluorobutyric.unit eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.C.heptafluorobutyric eluent.C.heptafluorobutyric.unit eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH eluent.D.heptafluorobutyric eluent.D.heptafluorobutyric.unit gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D -0055 Waters ACQUITY UPLC HSS T3 L1 100 2.1 1.8 0 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 30 70 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 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eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut 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1 - ...55_fingerprints_maccs_isomeric_success.tsv | 1 - ..._fingerprints_pubchem_isomeric_success.tsv | 1 - processed_data/0055/0055_gradient.tsv | 13 +- processed_data/0055/0055_metadata.tsv | 4 +- processed_data/0055/0055_report_canonical.pdf | Bin 17710 -> 17710 bytes processed_data/0055/0055_report_isomeric.pdf | Bin 13334 -> 13410 bytes .../0055/0055_rtdata_canonical_success.tsv | 12 +- .../0055/0055_rtdata_isomeric_failed.tsv | 1 + .../0055/0055_rtdata_isomeric_success.tsv | 1 - .../0055/0055_validation_qspr_outliers.tsv | 15 -- processed_data/studies.tsv | 248 +++++++++--------- raw_data/0055/0055_rtdata.tsv | 2 +- raw_data/0055/0055_rtdata.tsv.old | 185 ------------- 15 files changed, 145 insertions(+), 340 deletions(-) delete mode 100644 processed_data/0055/0055_validation_qspr_outliers.tsv delete mode 100644 raw_data/0055/0055_rtdata.tsv.old diff --git a/processed_data/0055/0055_descriptors_isomeric_success.tsv b/processed_data/0055/0055_descriptors_isomeric_success.tsv index 3e5a2db02..625117ba9 100644 --- a/processed_data/0055/0055_descriptors_isomeric_success.tsv +++ b/processed_data/0055/0055_descriptors_isomeric_success.tsv @@ -75,4 +75,3 @@ id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.un 0055_00173 11.890000000000006 15.997938828051705 -0.3932186718973638 0.2589628320941065 3.913243274651522 12.809865657581307 0.9583333333333334 5.7559999999999985 392.572911386221 1 4 3.6599999999999997 2 15 31 0 68 0 0 4.056799999999995 16.457626239999957 109.1956 1 4 0 1 0 0 0 1 3 0 0 0 0.19821935996493653 160 1901 57 57.04836618110744 2.037441649325266 9.881769100995323 9.881769100995323 0 5.954196310386876 77.76 1 0.5 0.520020955762976 6.644929333312817 6.949060755165436 2.112473971090738 10.739942760971246 25.596044524726818 6.290291670756787 9.763685728496458 6.908518168455544 0.25 0.7841369378620654 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 10 0 0 0 8 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 21.240374609781476 7.601832569762599 3.3525094227335845 0.9583333333333334 4285.04 0.6071428571428571 618 20.26722023457211 13.174411604617962 13.171581756237732 11.466622076041944 9.571683714608989 8.314899130804026 5.9245760677336206 4.577546174077757 17.93975904234622 11.754444350465102 11.296200311141263 10.316808654585062 8.712491440829606 7.0857227049426355 5.195915754630255 3.9838048849987957 7.651442510279255 12.87152112212384 21.062236811028786 6.657712211105776 11.522208723817158 17.783130687081908 3.059714684257983 0.21407617506269555 1.2778431760034685 0.25364688940716357 2.443603374195274 0.21407617506269555 1.1099378201754309 0.21603453863569563 0 0 0.08333333333333333 0.3739926982280069 1.001671947753726 0 0 0.08333333333333333 0.3739926982280069 0.9207872473599497 0 0 1 0 0 3 12 6 2 2486.214359294495 3106.293439258381 4926.681294956688 5479.5112587029635 4798.945111583956 31.097876142163784 32.328367908530254 51.76702089833633 59.65673581706051 55.98882779419308 0.34240524165762254 -0.1411517607809036 -0.022472679403921062 -0.00606050041672299 0.008138482098459278 3 4 44.68627999999999 72.11971999999996 0055_00177 11.889999999999995 15.998941079708317 -0.3884144475325456 0.18997765378575146 4.534894954898401 12.590285800001043 0.7619047619047619 0.14000000000000007 360.44481957751697 0 2 3.2199999999999998 4 13 29 0 54 0 0 1.0341999999999987 1.0695696399999972 96.699699999999993 0 4 0 1 0 0 0 1 3 0 0 0 0.2545019709147074 154 1425 59 52.97222990848459 2.0373934580186384 12.555494826861647 12.555494826861647 0 5.857980995127573 91.67 1 0.5 0.16666666666666669 4.439191750381925 3.9971965059329175 2.3189837636060755 9.152369232604341 20.196722169625932 8.842297859754169 6.86643562625151 8.003868130077175 1.1052094495921163 1.642784601307477 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 8 0 1 0 3 0 0 4 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 19.322235434007133 6.25 2.4860198911615687 0.7619047619047619 2599.05 0.6538461538461539 496 18.905412915006313 12.170504622625403 12.320085418354878 11.540204071145046 9.7161073600805 7.819332561635056 5.811462434821476 4.4308475600904345 15.585427388642392 9.803619654183983 9.380845364107817 8.411492937876579 6.976356761966987 5.3133177013901705 3.870424957381794 2.797157560552959 8.850815589820842 15.53077527549387 24.765232620502644 5.839662140621031 9.809733181499942 14.276588361815376 3.1703650942824857 0.32197527542968946 1.7814460640440457 0.5575667563086659 2.2351696409284947 0.24365261598403629 1.0354664317882458 0.2822980823269193 0 0 0.07216878364870323 0.4250237345359898 1.1166452579993968 0 0 0.07216878364870323 0.34499748902910643 0.7810258976872542 0 0 0 4 1 3 7 4 2 2288.5603998730635 2908.6643804824985 4750.539595968491 5325.088049417382 4509.9777937012395 29.87234517770473 30.66045988566282 51.320919771325634 64.86613377380522 60.42003264679453 0.5647014403345761 -0.10447778072342012 -0.2095146515732088 0.06537632352608462 0.01671951418461386 2 5 33.483796 59.64020399999997 0055_00178 11.996400465180818 15.998259300190785 -0.34967491172470044 0.29543348035092254 3.9458704518369685 7.677255243282732 0.8 -0.185 115.13065933054693 0 1 1.6799999999999997 2 5 8 1 17 0 0 -0.05659999999999932 0.0032035599999999226 28.1386 1 1 0 1 0 0 0 1 0 0 0 0 0.4287204324801707 36 62 6 15.420097821147108 1.9275122276433885 7.751338833153556 4.795523035494459 2.955815797659098 4 49.33 1 0.5 0 0 0 0 2.381101577952299 2.94168275343288 0 1 0 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 1 0 0 1 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 6.125 2.52 1.487603305785124 0.8 233.03 0.625 51 5.983127663125441 3.804530452640311 3.28855364161831 2.342638955843123 1.624056763549215 0.6380711874576984 0.3333333333333333 0 4.55413249871309 2.7668828932286735 1.9871761961701537 1.3584088961206904 0.8953267200055975 0.2511099295092309 0.0873102131254305 0 1.040440114519881 1.054737854124365 0.8047378541243652 0.29526789388256997 0.32155461010685266 0.1454725836900335 0.5 0 0.16666666666666666 0 0.15476670028543876 0 0.018633899812498248 0 0 0 0.14433756729740646 0.08333333333333333 0.16666666666666666 0 0 0.10206207261596577 0.051031036307982884 0.04365510656271525 0 0 1 0 0 1 3 0 0 306.5393215390627 331.2284393632814 396.9579260937503 191.11735959375005 107.41659675000005 9.908918372358372 8.996547820626018 11.93719878934741 7.771107148398363 5.32836790853026 0.2695486392402554 -0.12355758310869669 -0.0746472717744818 0.10851764305227353 -0.045087107789222716 2 3 11.456863 17.505136999999998 -0055_00179 11.993511702959225 15.995921210637375 -0.34640802487808453 0.2762861106208434 4.046579748564851 8.37057680114076 0.42857142857142855 -2.811 169.1814190458465 0 3 1.68 5 8 12 1 23 0 0 -1.9208999999999996 3.6898568099999984 44.34040000000002 1 1 1 1 1 0 0 1 0 0 0 0 0.46674714417288216 56 211 12 23.133633348255835 1.9278027790213195 13.403351443206216 4.749273807096124 8.654077636110092 4.584962500721156 78.92 0.75 0.42857142857142855 0 1.1905507889761497 0.6694329500821695 0 1.3103706971044482 4.196420878394961 0 1.6509636244473134 0 0 0.4999999999999999 0 0 0 0.25 0.19999999999999996 0 0.4999999999999999 0 0 0 0 0 0 0 1 0 1 0 0 2 1 0 0 1 1 0 0 0 1 0 0 0 0 0 0 0 1 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 10.083333333333334 4.296875 3.114186851211073 0.42857142857142855 397.05 0.4166666666666667 130 9.137828201504695 5.5922241528750165 5.24125272933664 3.646606042027291 2.3369830364861177 1.4751011574348107 0.7778910852482664 0.5273516436051779 6.766396934908789 3.5456332890534275 2.6793302802082373 1.5046004367249795 0.8849878595734482 0.46435341147484366 0.21083103780752002 0.10035570295839988 1.9273535175993557 1.7772212582015732 1.9288995378043008 0.5148758961003184 0.5044362162240148 0.40692671248337886 1.0618348735555936 0 0.23570226039551587 0 0.4109140492847446 0 0.02151657414559676 0 0 0 0.11785113019775793 0.20118446353109126 0.13144585576580214 0 0 0.03333333333333333 0.05690355937288492 0.037178502388347016 0 0 2 1 0 0 2 0 0 542.3703006950076 594.4832671324466 751.5368943375859 532.8432032050782 401.2139391518555 14.628878974911334 13.6612755533478 18.629542956984782 14.43583488112014 10.522710055082946 0.3898052208090605 -0.1889829281948778 0.0011825001887207955 -0.019196622068457778 -0.06634625004894013 2 5 15.623276999999998 24.558723 diff --git a/processed_data/0055/0055_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/0055/0055_fingerprints_ecfp6_isomeric_success.tsv index 8f53c015f..fe41e40e7 100644 --- a/processed_data/0055/0055_fingerprints_ecfp6_isomeric_success.tsv +++ b/processed_data/0055/0055_fingerprints_ecfp6_isomeric_success.tsv @@ -75,4 +75,3 @@ id bits.on 0055_00173 5,15,20,26,49,60,76,85,87,89,94,108,118,153,163,182,207,222,228,231,252,261,281,285,290,316,326,340,351,352,401,402,408,424,437,480,482,499,508,530,566,609,626,657,690,710,713,727,752,753,759,772,777,802,818,851,860,879,936,948,964,969,976,987,999,1003,1009,1015,1022 0055_00177 15,20,21,25,26,36,61,72,85,89,117,129,134,139,141,148,153,208,216,222,245,255,302,305,313,315,326,351,357,358,399,401,408,449,458,472,499,508,513,566,603,626,627,648,649,681,713,727,733,749,751,755,768,772,782,801,836,852,855,862,898,926,948,968,973,1019,1022 0055_00178 15,20,32,79,89,94,199,233,237,411,438,508,626,662,677,727,772,924 -0055_00179 19,20,77,83,94,107,110,134,141,153,207,275,319,340,347,384,405,422,430,472,481,508,524,626,686,727,776,789,823,824,948,965,968,989 diff --git a/processed_data/0055/0055_fingerprints_maccs_isomeric_success.tsv b/processed_data/0055/0055_fingerprints_maccs_isomeric_success.tsv index beeb8f7d7..ab8bf781d 100644 --- a/processed_data/0055/0055_fingerprints_maccs_isomeric_success.tsv +++ b/processed_data/0055/0055_fingerprints_maccs_isomeric_success.tsv @@ -75,4 +75,3 @@ id bits.on 0055_00173 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 0055_00177 26,50,53,66,72,76,82,89,90,91,96,99,104,105,108,109,112,115,116,118,127,128,129,131,132,136,139,140,143,145,146,147,149,150,152,153,154,155,157,159,160,163,164,165 0055_00178 54,82,83,90,91,95,96,100,104,111,118,121,123,131,137,139,147,151,153,154,156,157,158,159,161,164,165 -0055_00179 54,65,75,77,79,80,83,84,85,90,93,95,96,104,108,111,120,121,122,123,131,137,139,142,148,151,154,155,156,157,158,159,160,161,162,164,165 diff --git a/processed_data/0055/0055_fingerprints_pubchem_isomeric_success.tsv b/processed_data/0055/0055_fingerprints_pubchem_isomeric_success.tsv index 7ba43e92d..75ae6237a 100644 --- a/processed_data/0055/0055_fingerprints_pubchem_isomeric_success.tsv +++ b/processed_data/0055/0055_fingerprints_pubchem_isomeric_success.tsv @@ -75,4 +75,3 @@ id bits.on 0055_00173 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,820,840,861 0055_00177 10,11,12,13,19,20,21,144,145,179,180,183,186,187,193,284,285,287,309,333,334,335,336,338,342,345,347,353,367,375,407,417,421,431,433,435,442,444,447,463,491,525,536,538,554,557,572,580,583,600,618,638,640,641,661,672,679,680,681,685,687,689,690,693,695,697,698,699,700,705,707,709,710,711,712,713,777,798,819,840,841,861,862 0055_00178 10,11,15,19,20,144,146,147,284,285,286,287,300,309,333,339,341,345,346,352,353,366,381,391,393,394,407,421,441,444,453,529,536,537,541,567,580,583,593,603,614,618,638,644,657,660,681,684,685,692,696 -0055_00179 10,11,15,16,19,20,144,146,147,256,257,284,285,286,287,300,309,333,339,341,345,346,352,353,356,358,359,366,371,373,374,375,376,377,380,381,388,390,391,392,394,397,398,404,407,417,419,421,432,436,438,441,442,443,444,446,447,448,450,451,453,454,473,483,485,486,488,491,492,496,500,503,505,507,520,522,524,529,536,537,539,540,541,546,547,548,557,561,567,570,571,573,580,583,586,593,594,596,597,600,608,609,612,614,618,637,638,641,644,655,658,666,675,681,683,684,685,686,692,696,703 diff --git a/processed_data/0055/0055_gradient.tsv b/processed_data/0055/0055_gradient.tsv index 506252b29..6045093a0 100644 --- a/processed_data/0055/0055_gradient.tsv +++ b/processed_data/0055/0055_gradient.tsv @@ -1,3 +1,12 @@ t [min] A [%] B [%] C [%] D [%] flow rate [ml/min] -0 100 0 0 0 -7 0 100 0 0 +0.0 95 5 0 0 0.5 +1.0 92 8 0 0 0.5 +2.0 85 15 0 0 0.6 +3.0 60 40 0 0 0.7 +4.0 30 70 0 0 0.8 +4.5 0 100 0 0 1.0 +5.0 0 100 0 0 1.2 +6.4 0 100 0 0 1.2 +6.6 95 5.0 0 0 1.0 +6.8 95 5.0 0 0 0.5 +7.0 95 5.0 0 0 0.5 diff --git a/processed_data/0055/0055_metadata.tsv b/processed_data/0055/0055_metadata.tsv index 1af1c0c87..75e2754a4 100644 --- a/processed_data/0055/0055_metadata.tsv +++ b/processed_data/0055/0055_metadata.tsv @@ -1,2 +1,2 @@ -id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D -0055 Waters ACQUITY UPLC HSS T3 L1 100 2.1 1.8 0 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 30 70 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 100 0 0 +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.A.heptafluorobutyric eluent.A.heptafluorobutyric.unit eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.B.heptafluorobutyric eluent.B.heptafluorobutyric.unit eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.C.heptafluorobutyric eluent.C.heptafluorobutyric.unit eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit 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indole-3-acetic acid-glucuronide C16H17NO8 3.461483333 C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O InChI=1S/C16H17NO8/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-4,6,11-14,16-17,19-21H,5H2,(H,22,23) BPTLUNCVRGWZSW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) 0055_00017 kahweol C20H26O3 3.8099 CC12C=CC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3 InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3 JEKMKNDURXDJAD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Naphthofurans (CHEMONTID:0001634) NA (NA) NA (NA) NA (NA) 0055_00018 levulinic acid C5H8O3 1.46105 CC(=O)CCC(=O)O InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) JOOXCMJARBKPKM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Keto acids and derivatives (CHEMONTID:0000389) Gamma-keto acids and derivatives (CHEMONTID:0001115) NA (NA) NA (NA) -0055_00019 pc(18:0/22:6) C48H84NO8P 5.5145 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3 FAUYAENFVCNTAL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Phosphatidylcholines (CHEMONTID:0001408) NA (NA) standardized from inchi +0055_00019 pc(18:0/22:6) C48H84NO8P 5.5145 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC InChI=1S/C48H84NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-48(51)57-46(45-56-58(52,53)55-43-42-49(3,4)5)44-54-47(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14,16,20,22,24-25,29,31,35,37,46H,6-7,9,11-13,15,17-19,21,23,26-28,30,32-34,36,38-45H2,1-5H3 FAUYAENFVCNTAL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Phosphatidylcholines (CHEMONTID:0001408) NA (NA) 0055_00020 proline betaine C7H13NO2 0.542866667 C[N+]1(CCCC1C(=O)[O-])C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3 CMUNUTVVOOHQPW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 0055_00021 testosterone C19H28O2 4.322016667 CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3 MUMGGOZAMZWBJJ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA) 0055_00022 theobromine C7H8N4O2 2.1422 CN1C=NC2=C1C(=O)NC(=O)N2C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) 0055_00023 TMAO C3H9NO 0.467933333 C[N+](C)(C)[O-] InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 UYPYRKYUKCHHIB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic nitrogen compounds (CHEMONTID:0004707) Organonitrogen compounds (CHEMONTID:0000278) Aminoxides (CHEMONTID:0003993) Trialkyl amine oxides (CHEMONTID:0004184) NA (NA) -0055_00024 octanoic acid glucuronide C14H24O8 3.920966667 CCCCCCCC(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O InChI=1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20) ASFORWUCPCKFPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) standardized from inchi +0055_00024 octanoic acid glucuronide C14H24O8 3.920966667 CCCCCCCC(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O InChI=1S/C14H24O8/c1-2-3-4-5-6-7-8(15)21-14-11(18)9(16)10(17)12(22-14)13(19)20/h9-12,14,16-18H,2-7H2,1H3,(H,19,20) ASFORWUCPCKFPY-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) 0055_00025 1-methyluric acid C6H6N4O3 1.270566667 CN1C(=O)C2=C(NC(=O)N2)NC1=O InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12) QFDRTQONISXGJA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) 0055_00026 7-methyluric acid C6H6N4O3 1.07905 CN1C2=C(NC(=O)NC2=O)NC1=O InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13) YHNNPKUFPWLTOP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) Xanthines (CHEMONTID:0000247) NA (NA) 0055_00027 indole-3-carboxylic acid glucuronide C15H15NO8 3.420941667 C1=CC=C2C(=C1)C(=CN2)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O InChI=1S/C15H15NO8/c17-9-10(18)12(13(20)21)23-15(11(9)19)24-14(22)7-5-16-8-4-2-1-3-6(7)8/h1-5,9-12,15-19H,(H,20,21) BDNWJTRKUBXAGH-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar acids and derivatives (CHEMONTID:0000215) Glucuronic acid derivatives (CHEMONTID:0002094) @@ -70,12 +70,12 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 0055_00069 d(-)-mannitol C6H11O6 0.483116667 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Sugar alcohols (CHEMONTID:0002210) NA (NA) 0055_00070 dehydrocholic acid C24H34O5 4.051966667 CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29) OHXPGWPVLFPUSM-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) NA (NA) NA (NA) 0055_00071 delta-valerolactam C5H9NO 1.686283333 C1CCNC(=O)C1 InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) XUWHAWMETYGRKB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Piperidines (CHEMONTID:0000195) Piperidinones (CHEMONTID:0001581) NA (NA) NA (NA) -0055_00072 dl-2-aminoadipic acid C6H11NO4 0.509633333 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) manual SMILES standardization +0055_00072 dl-2-aminoadipic acid C6H11NO4 0.509633333 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 0055_00073 dl-3-indolelactic acid C11H11NO3 3.521083333 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Indoles and derivatives (CHEMONTID:0000211) Indolyl carboxylic acids and derivatives (CHEMONTID:0001290) NA (NA) NA (NA) 0055_00074 dopamine C8H11NO2 0.711891667 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 VYFYYTLLBUKUHU-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) Catecholamines and derivatives (CHEMONTID:0000182) 0055_00075 epinephrine C9H13NO3 0.564433333 CNCC(C1=CC(=C(C=C1)O)O)O InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3 UCTWMZQNUQWSLP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Benzenoids (CHEMONTID:0002448) Phenols (CHEMONTID:0000134) Benzenediols (CHEMONTID:0001286) Catechols (CHEMONTID:0000135) NA (NA) 0055_00076 g-h1 ((2s)-2-amino-5-(4-oxo-4,5-dihydro-1h-imidazol-2-ylamino)-pentanoic acid) C8H14N4O3 0.458516667 C1C(=O)NC(=N1)NCCCC(C(=O)O)N InChI=1S/C8H14N4O3/c9-5(7(14)15)2-1-3-10-8-11-4-6(13)12-8/h5H,1-4,9H2,(H,14,15)(H2,10,11,12,13) HNPMYKAKAHPOGD-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -0055_00077 GALA ((2s)-2-amino-6-(2-hydroxy-acetylamino)-hexanoic acid) C8H16N2O4 0.5271 C(CCNC(=O)CO)CC(C(=O)O)N InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-7(12)5-11/h6,11H,1-5,9H2,(H,10,12)(H,13,14) CUAIAXBEFIRPKG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) standardized from inchi +0055_00077 GALA ((2s)-2-amino-6-(2-hydroxy-acetylamino)-hexanoic acid) C8H16N2O4 0.5271 C(CCNC(=O)CO)CC(C(=O)O)N InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-7(12)5-11/h6,11H,1-5,9H2,(H,10,12)(H,13,14) CUAIAXBEFIRPKG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 0055_00078 gamma-aminobutyric acid C4H9NO2 0.491183333 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) BTCSSZJGUNDROE-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Gamma amino acids and derivatives (CHEMONTID:0001880) 0055_00079 glutamic acid C5H9NO4 0.475266667 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 0055_00080 glycochenodeoxycholic acid C26H43NO5 4.231983333 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32) GHCZAUBVMUEKKP-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Glycinated bile acids and derivatives (CHEMONTID:0001124) NA (NA) @@ -117,7 +117,7 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 0055_00116 pglu-pro C10H14N2O4 2.017266667 C1CC(N(C1)C(=O)C2CCC(=O)N2)C(=O)O InChI=1S/C10H14N2O4/c13-8-4-3-6(11-8)9(14)12-5-1-2-7(12)10(15)16/h6-7H,1-5H2,(H,11,13)(H,15,16) PFEJJYZYEFRQEA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Peptides (CHEMONTID:0000348) Dipeptides (CHEMONTID:0004830) 0055_00117 phenylacetylamino-acetic acid C10H11NO3 3.3805 C1=CC=C(C=C1)CC(=O)NCC(=O)O InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) UTYVDVLMYQPLQB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 0055_00118 phenylalanine C9H11NO2 0.498 C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12) COLNVLDHVKWLRT-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) doublet -0055_00119 pipecolinic acid C6H11NO2 0.6204 C1CCNC(C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) HXEACLLIILLPRG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) manual SMILES standardization +0055_00119 pipecolinic acid C6H11NO2 0.6204 C1CCNC(C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) HXEACLLIILLPRG-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 0055_00120 Pyrocatechol glucuronide C12H14O8 2.805766667 C1=CC=C(C(=C1)O)OC2C(C(C(C(O2)C(=O)O)O)O)O InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18) ICPYZFZFSLTYID-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic oxygen compounds (CHEMONTID:0004603) Organooxygen compounds (CHEMONTID:0000323) Carbohydrates and carbohydrate conjugates (CHEMONTID:0000011) Glycosyl compounds (CHEMONTID:0002105) Phenolic glycosides (CHEMONTID:0004165) 0055_00121 pyrraline C12H18N2O4 2.314133333 C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18) VTYFITADLSVOAS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 0055_00122 pyrrole-2-carboxylic acid C5H5NO2 2.609316667 C1=CNC(=C1)C(=O)O InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) WRHZVMBBRYBTKZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Pyrroles (CHEMONTID:0000090) Pyrrole carboxylic acids and derivatives (CHEMONTID:0002554) Pyrrole carboxylic acids (CHEMONTID:0002555) Pyrrole 2-carboxylic acids (CHEMONTID:0002557) @@ -140,7 +140,7 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 0055_00139 β-Pseudouridine C9H12N2O6 0.742766667 C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16) PTJWIQPHWPFNBW-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Nucleosides, nucleotides, and analogues (CHEMONTID:0000289) Nucleoside and nucleotide analogues (CHEMONTID:0003737) NA (NA) NA (NA) NA (NA) 0055_00140 glycochenodeoxycholic acid 3-glucuronide C32H51NO11 4.3396 CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)C InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42) ABFZMYIIUREPLL-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Steroidal glycosides (CHEMONTID:0001013) Steroid glucuronide conjugates (CHEMONTID:0001447) NA (NA) 0055_00141 Arginine C6H14N4O2 0.421283333 C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10) ODKSFYDXXFIFQN-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) doublet -0055_00142 Taurine C2H7NO3S 0.469533333 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) manual SMILES standardization +0055_00142 Taurine C2H7NO3S 0.469533333 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Organic sulfonic acids and derivatives (CHEMONTID:0004434) Organosulfonic acids and derivatives (CHEMONTID:0000270) Organosulfonic acids (CHEMONTID:0001179) NA (NA) 0055_00143 Citrulline C6H13N3O3 0.469533333 C(CC(C(=O)O)N)CNC(=O)N InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12) RHGKLRLOHDJJDR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) 0055_00144 Adenine C5H5N5 0.538416667 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Imidazopyrimidines (CHEMONTID:0001797) Purines and purine derivatives (CHEMONTID:0000245) 6-aminopurines (CHEMONTID:0002987) NA (NA) 0055_00145 Ascorbic acid C6H8O6 0.560933333 C(C(C1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 CIWBSHSKHKDKBQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Organoheterocyclic compounds (CHEMONTID:0000002) Dihydrofurans (CHEMONTID:0001983) Furanones (CHEMONTID:0001982) Butenolides (CHEMONTID:0002223) NA (NA) diff --git a/processed_data/0055/0055_rtdata_isomeric_failed.tsv b/processed_data/0055/0055_rtdata_isomeric_failed.tsv index ffcb2261f..3ff240e92 100644 --- a/processed_data/0055/0055_rtdata_isomeric_failed.tsv +++ b/processed_data/0055/0055_rtdata_isomeric_failed.tsv @@ -101,6 +101,7 @@ id name formula rt smiles.std status inchi.std inchikey.std 0055_00174 lysoPC(16:0/0:0) C24H50NO7P 4.697783333 missing SMILES 0055_00175 lysoPC(18:1(9Z)/0:0) C26H52NO7P 4.719916667 missing SMILES 0055_00176 Riboflavin C17H20N4O6 3.3807 missing SMILES +0055_00179 1-Methyl-L-Histidine C7H11N3O2 0.424883333 missing SMILES 0055_00180 Creatinine C4H7N3O 0.467266667 missing SMILES 0055_00181 N,N-dimethylglycine C4H9NO2 0.469533333 missing SMILES 0055_00182 Mevalonolactone C6H10O3 1.193016667 missing SMILES diff --git a/processed_data/0055/0055_rtdata_isomeric_success.tsv b/processed_data/0055/0055_rtdata_isomeric_success.tsv index 23ecaabb0..ea5cc799b 100644 --- a/processed_data/0055/0055_rtdata_isomeric_success.tsv +++ b/processed_data/0055/0055_rtdata_isomeric_success.tsv @@ -75,4 +75,3 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi 0055_00173 Deoxycholic acid C24H40O4 4.620166667 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 KXGVEGMKQFWNSR-LLQZFEROSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Bile acids, alcohols and derivatives (CHEMONTID:0001445) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Dihydroxy bile acids, alcohols and derivatives (CHEMONTID:0000516) 0055_00177 Cortisone C21H28O5 3.844783333 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA) 0055_00178 Proline C5H9NO2 0.506216667 C1C[C@H](NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) -0055_00179 1-Methyl-L-Histidine C7H11N3O2 0.424883333 CN1C=C(N=C1)C[C@@H](C(=O)O)N InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 BRMWTNUJHUMWMS-LURJTMIESA-N Organic compounds (CHEMONTID:0000000) Organic acids and derivatives (CHEMONTID:0000264) Carboxylic acids and derivatives (CHEMONTID:0000265) Amino acids, peptides, and analogues (CHEMONTID:0000013) Amino acids and derivatives (CHEMONTID:0000347) Alpha amino acids and derivatives (CHEMONTID:0000060) diff --git a/processed_data/0055/0055_validation_qspr_outliers.tsv b/processed_data/0055/0055_validation_qspr_outliers.tsv deleted file mode 100644 index ebef7d5c5..000000000 --- a/processed_data/0055/0055_validation_qspr_outliers.tsv +++ /dev/null @@ -1,15 +0,0 @@ -id error -0055_00014 1.5001967442055637 -0055_00023 1.2306291832222758 -0055_00032 1.516260168983512 -0055_00042 2.3292073341039905 -0055_00068 1.6141054060163151 -0055_00074 1.3701559248469686 -0055_00094 1.4685179166344366 -0055_00111 1.650968889601749 -0055_00115 1.3497630465815926 -0055_00119 1.634867480747114 -0055_00120 2.184823431818418 -0055_00125 1.4895345837169232 -0055_00127 1.3755191670837255 -0055_00164 2.8314988548802296 diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index 916af7713..896cb95f5 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -4,47 +4,47 @@ id name url pmid source method.type comment missing information authors mail mod 0003 IPB_Halle https://doi.org/10.1007/s00216-013-6954-6; 10.1016/j.phytochem.2014.10.003 23615935 PredRet RP temperature, flow rate J. Stanstrup, M. Gerlich, L. O. Dragsted, S. Neumann; N. Strehmel, C. Böttcher, S. Schmidt, D. Scheel 0004 MTBLS20 https://doi.org/10.1021/ac300829f 22770225 PredRet RP different chromatographic conditions of HPLC and UHPLC but only one RT temperature A. Roux, Y. Xu, J.-F. Heilier, M.-F. Olivier, E. Ezan, J.-C. Tabe, C. Junot 0005 MTBLS38 https://doi.org/10.1002/minf.201400016 PredRet RP different flow rates during gradient (0,25 and 0,4 ml/min) Beisken et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0006 MTBLS39 https://doi.org/10.1186/gb-2013-14-6-r54 PredRet RP guard column temperature Dal Santo et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0006 MTBLS39 https://doi.org/10.1186/gb-2013-14-6-r54 PredRet RP guard column temperature Dal Santo et al. 0007 MTBLS87 https://doi.org/10.1039/C4MB00346B PredRet HILIC temperature R. Chaleckis, M. Ebe, T. Pluskal, I. Murakami, H. Kondoh, M. Yanagida -0008 MTBLS4 https://doi.org/10.1002/rcm.4015 19347970 PredRet RP A. Koulman, G. Woffendin, V. K. Narayana, H. Welchman, C. Crone, D. A. Volmer EXCLUDE_FROM_EVALUATION +0008 MTBLS4 https://doi.org/10.1002/rcm.4015 19347970 PredRet RP A. Koulman, G. Woffendin, V. K. Narayana, H. Welchman, C. Crone, D. A. Volmer 0009 RIKEN https://doi.org/10.1093/pcp/pcn183 19054808 PredRet RP column length, ID and particle size Y. Sawada, K. Akiyama, A. Sakata, A. Kuwahara, H. Otsuki, T. Sakurai, K. Saito, M. Y. Hirai -0010 FEM_lipids https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0010 FEM_lipids https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek 0011 FEM_orbitrap_plasma https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP column length, ID and particle size; temperature, gradient and flow rate A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek 0012 FEM_orbitrap_urine https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP column length, ID and particle size; temperature, gradient and flow rate A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek -0013 MTBLS17 https://doi.org/10.1016/j.aca.2012.07.013 PredRet RP column name not specific temperature Ressom et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0014 MTBLS19 https://doi.org/10.1021/pr300673x PredRet RP column name not specific temperature Xiao et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0015 MTBLS36 https://doi.org/10.1038/sdata.2014.29 PredRet RP different flow rates during gradient (0,25 and 0,4 ml/min) Beisken et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0013 MTBLS17 https://doi.org/10.1016/j.aca.2012.07.013 PredRet RP column name not specific temperature Ressom et al. +0014 MTBLS19 https://doi.org/10.1021/pr300673x PredRet RP column name not specific temperature Xiao et al. +0015 MTBLS36 https://doi.org/10.1038/sdata.2014.29 PredRet RP different flow rates during gradient (0,25 and 0,4 ml/min) Beisken et al. 0016 MTBLS52 metaboloLights PredRet RP 0017 UFZ_Phenomenex www.massbank.eu PredRet RP temperature, gradient and flow rate 0018 UniToyama_Atlantis www.massbank.eu PredRet RP temperature, gradient and flow rate 0019 Eawag_XBridgeC18 https://doi.org/10.1021/es4044374, 10.1002/jms.3131 24417318 PredRet RP E. L. Schymanski, H. P. Singer, P. Longrée, M. Loos, M. Ruff, M. A. Stravs, C. R. Vidal, J. Hollender; M. A. Stravs, E. L. Schymanski, H. P. Singer, J. Hollender 0020 Cao_HILIC https://doi.org/10.1007/s11306-014-0727-x PredRet HILIC unknown amount of solvent flow rate M. Cao, K. Fraser, J. Huege, T. Featonby, S. Rasmussen, C. Jones 0021 MPI_Symmetry https://doi.org/10.1021/ac101825k 21182243 PredRet RP incorrect particle size temperature, flow rate F. Rasche, A. Svatoš, R. K. Maddula, C. Böttcher, S. Böcker -0022 1290SQ PredRet RP temperature, gradient and flow rate EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0023 PFR-TK72 PredRet RP EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0024 Waters ACQUITY UPLC with synapt G1 PredRet RP column length, ID and particle size; temperature, gradient and flow rate EXCLUDE_FROM_EVALUATION +0022 1290SQ PredRet RP temperature, gradient and flow rate +0023 PFR-TK72 PredRet RP +0024 Waters ACQUITY UPLC with synapt G1 PredRet RP column length, ID and particle size; temperature, gradient and flow rate 0025 OBSF PredRet RP temperature 0026 re PredRet Other column length and ID; temperature, gradient and flow rate 0027 KI_GIAR_zic_HILIC_ph2_7 https://doi.org/10.1021/acs.analchem.7b00925 PredRet HILIC S. Naz, H. Gallart-Ayala, S. N. Reinke, C. Mathon, R. Blankley, R. Chaleckis, C. E. Wheelock 0028 CS6 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. 0029 CS3 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0030 CS11 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0031 CS12 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0030 CS11 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0031 CS12 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. 0032 CS13 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0033 CS15 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0034 CS16 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0033 CS15 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0034 CS16 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. 0036 CS8 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. 0037 CS9 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet Other Low et al. 0038 CS10 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0039 CS21 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0039 CS21 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. 0040 CS7 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. 0041 CS23 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP incorrect particle size flow rate Low et al. -0042 CS24 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0042 CS24 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. 0043 C18_SOP3 PredRet RP column length, ID and particle size; temperature, gradient and flow rate 0044 HILIC_BDD_2 PredRet HILIC column length, ID and particle size 0045 Bade_Publi https://doi.org/10.1016/j.scitotenv.2015.08.078 PredRet RP temperature R. Bade, L. Bijlsma, T. H. Miller, L. P. Barron, J. V. Sancho, F. Hernández -0046 Waters_Chiu_T3_pos PredRet RP column length, ID and particle size; temperature EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0047 Acquity HSST3-RP-60mn PredRet RP column length, ID and particle size; temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0046 Waters_Chiu_T3_pos PredRet RP column length, ID and particle size; temperature +0047 Acquity HSST3-RP-60mn PredRet RP column length, ID and particle size; temperature 0048 BDD_C18 PredRet RP column length and ID 0049 CS2 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. 0050 CS1 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. @@ -53,19 +53,19 @@ id name url pmid source method.type comment missing information authors mail mod 0053 CS20 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet Other Low et al. 0054 LIFE_old https://doi.org/10.1016/j.aca.2011.12.065 PredRet RP temperature and flow rate T. Barri, J. Holmer-Jensen, K. Hermansen, L. O. Dragsted 0055 LIFE_new https://doi.org/10.1016/j.aca.2011.12.065 PredRet RP temperature and flow rate T. Barri, J. Holmer-Jensen, K. Hermansen, L. O. Dragsted -0056 CS4 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0057 CS5 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0058 CS18 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0059 CS19 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0056 CS4 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0057 CS5 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. +0058 CS18 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. +0059 CS19 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. 0060 CS22 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0061 cuw PredRet RP unknown amount of solvent temperature, gradient and flow rate ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0061 cuw PredRet RP unknown amount of solvent temperature, gradient and flow rate 0062 JP_RP PredRet RP temperature, gradient and flow rate 0063 RPMMFDA PredRet RP column length, ID and particle size; temperature, gradient and flow rate 0064 RPFDAMM PredRet RP column length, ID and particle size; temperature, gradient and flow rate 0065 RP1 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0066 RP2 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0067 RP3 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0068 RP4 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0068 RP4 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0069 RP5 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth Other temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0070 RP6 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0071 RP7 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman @@ -99,7 +99,7 @@ id name url pmid source method.type comment missing information authors mail mod 0099 RP35 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0100 RP36 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0101 RP37 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0102 RP38 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0102 RP38 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0103 HILIC1 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0104 HILIC2 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0105 HILIC3 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman @@ -120,43 +120,43 @@ id name url pmid source method.type comment missing information authors mail mod 0120 HILIC18 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0121 HILIC19 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0122 RP1 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0123 RP2 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0123 RP2 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0124 RP3 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0125 RP4 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0125 RP4 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0126 RP5 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth Other temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0127 RP6 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0128 RP7 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0128 RP7 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0129 RP8 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0130 RP9 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION -0131 RP10 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION -0132 RP11 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION -0133 RP12 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0130 RP9 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0131 RP10 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0132 RP11 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0133 RP12 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0134 RP13 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0135 RP14 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0136 RP15 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION -0137 RP16 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0136 RP15 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0137 RP16 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0138 RP17 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0139 RP18 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0139 RP18 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0140 RP19 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0141 RP20 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0142 RP21 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0143 RP22 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0143 RP22 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0144 RP23 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0145 RP24 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0145 RP24 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0146 RP25 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0147 RP26 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0148 RP27 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION -0149 RP28 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0148 RP27 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0149 RP28 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0150 RP29 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0151 RP30 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION -0152 RP31 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0151 RP30 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0152 RP31 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0153 RP32 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0154 RP33 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION -0155 RP34 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION -0156 RP35 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION -0157 RP36 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0154 RP33 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0155 RP34 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0156 RP35 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0157 RP36 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0158 RP37 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0159 RP38 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0159 RP38 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0160 HILIC1 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0161 HILIC2 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0162 HILIC3 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman @@ -202,22 +202,22 @@ id name url pmid source method.type comment missing information authors mail mod 0202 temp41_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting 0203 temp42.5_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting 0204 temp42.5_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0205 Orbitrap1 PredRet RP temperature and flow rate EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0205 Orbitrap1 PredRet RP temperature and flow rate 0206 RP_PSB_HF PredRet RP gradient, temperatur, flow rate -0207 hypergold_pea PredRet RP gradient, temperatur, flow rate EXCLUDE_FROM_EVALUATION +0207 hypergold_pea PredRet RP gradient, temperatur, flow rate 0208 IJM_TEST PredRet HILIC column length, ID, particle size, gradient, temperature, flow rate 0209 SMRT PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0210 ABC PredRet RP column name not specific temperature, gradient, flow rate ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0211 SNU-Test PredRet RP gradient: missing times temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0210 ABC PredRet RP column name not specific temperature, gradient, flow rate +0211 SNU-Test PredRet RP gradient: missing times temperature 0212 SNU_RP_70 PredRet RP column length, ID, particle size, gradient, temperature, flow rate 0213 SNU_RP_108 PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0214 SNU_RP_10 PredRet RP column length, ID, particle size, gradient, temperature, flow rate EXCLUDE_FROM_EVALUATION -0215 SNU_RP_20 PredRet RP column length, ID, particle size, gradient, temperature, flow rate EXCLUDE_FROM_EVALUATION +0214 SNU_RP_10 PredRet RP column length, ID, particle size, gradient, temperature, flow rate +0215 SNU_RP_20 PredRet RP column length, ID, particle size, gradient, temperature, flow rate 0216 SNU_RP_30 PredRet RP column length, ID, particle size, gradient, temperature, flow rate 0217 SNU_RP_50 PredRet RP column length, ID, particle size, gradient, temperature, flow rate 0218 #HILIC_tip PredRet all 0219 SNU_RIKEN_POS PredRet RP column length, ID, particle size, gradient, temperature, flow rate -0220 cecum_JS PredRet RP gradient: missing times temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0220 cecum_JS PredRet RP gradient: missing times temperature 0221 SNU_RP_indole_annotation PredRet RP column length, ID, particle size, gradient, temperature, flow rate 0223 SNU_RP_indole_order PredRet RP column length, ID, particle size, gradient, temperature, flow rate 0224 JKD_Probiotics PredRet RP column length, ID, particle size, gradient, temperature, flow rate @@ -225,11 +225,11 @@ id name url pmid source method.type comment missing information authors mail mod 0226 SNU_organoid PredRet RP column length, ID, temperature, gradient, flow rate 0227 Meister zic-pHILIC ph9.3 PredRet HILIC gradient: missing times - 0228 AnnieTestFiehn PredRet HILIC temperature, flow rate -0229 Dafachronic acids BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0229 Dafachronic acids BGC RP E.-M. Harrieder, M. Witting 0230 AjsUoB PredRet column length, ID, particle size, gradient, temperature, flow rate 0231 HPOS_ROI_V_3_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics HILIC -0232 LNEG_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0233 LPOS_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0232 LNEG_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP +0233 LPOS_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP 0234 RNEG_ROI_V_3_1_0 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP 0235 RPOS_ROI_V_3_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP 0236 MSMS_pos_30_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting @@ -240,14 +240,14 @@ id name url pmid source method.type comment missing information authors mail mod 0241 MSMS_neg_50_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting 0242 CCS_pos_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting 0243 CCS_neg_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0244 MSMS_pos_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0245 MSMS_neg_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0246 MSMS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0247 MSMS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0248 MSMS_pos_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0249 MSMS_neg_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0250 CCS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0251 CCS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0244 MSMS_pos_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0245 MSMS_neg_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0246 MSMS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0247 MSMS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0248 MSMS_pos_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0249 MSMS_neg_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0250 CCS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0251 CCS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0252 MSMS_pos_30_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0253 MSMS_neg_30_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0254 MSMS_pos_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting @@ -257,11 +257,11 @@ id name url pmid source method.type comment missing information authors mail mod 0258 CCS_pos_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0259 CCS_neg_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0260 Synergi_Pos https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber -0261 Synergi_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0262 SPECIMEN_Pos https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0263 SPECIMEN_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0261 Synergi_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber +0262 SPECIMEN_Pos https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber +0263 SPECIMEN_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber 0264 AR Dataset - Rutz RP Adriano Rutz -0265 MZ Dataset - Zdouc RP Mitja Zdouc EXCLUDE_FROM_EVALUATION +0265 MZ Dataset - Zdouc RP Mitja Zdouc 0266 Kruve Lab_1 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0267 Kruve Lab_2 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0268 Kruve Lab_3 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve @@ -270,26 +270,26 @@ id name url pmid source method.type comment missing information authors mail mod 0271 Kruve Lab_6 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0272 Kruve Lab_7 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0273 Kruve Lab_8 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0274 Kruve Lab_9 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0275 Kruve Lab_10 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0276 Kruve Lab_11 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0277 Kruve Lab_12 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0278 Kruve Lab_13 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0279 Kruve Lab_14 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0280 Kruve Lab_15 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0281 Kruve Lab_16 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0274 Kruve Lab_9 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0275 Kruve Lab_10 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0276 Kruve Lab_11 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0277 Kruve Lab_12 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0278 Kruve Lab_13 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0279 Kruve Lab_14 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0280 Kruve Lab_15 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0281 Kruve Lab_16 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0282 Kruve Lab_17 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi HILIC A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0283 Kruve Lab_18 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi HILIC A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0284 Kruve Lab_19 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0285 Kruve Lab_20 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0286 Kruve Lab_21 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0287 Kruve Lab_22 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0284 Kruve Lab_19 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0285 Kruve Lab_20 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0286 Kruve Lab_21 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0287 Kruve Lab_22 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0288 Kruve Lab_23 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0289 Kruve Lab_24 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0290 Kruve Lab_25 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0291 Kruve Lab_26 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0292 Kruve Lab_27 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0293 Kruve Lab_28 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0292 Kruve Lab_27 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0293 Kruve Lab_28 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0294 Kruve Lab_29 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0295 Kruve Lab_30 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0296 reserved for Kruve Lab @@ -306,38 +306,38 @@ id name url pmid source method.type comment missing information authors mail mod 0307 reserved for Kruve Lab 0308 reserved for Kruve Lab 0309 reserved for Kruve Lab -0310 MSMS_pos_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0311 MSMS_neg_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0312 MSMS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0313 MSMS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0314 MSMS_pos_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0315 MSMS_neg_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0316 CCS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP removed 1 entries with no retention times E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0317 CCS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0318 MSMS_pos_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0319 MSMS_neg_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0320 MSMS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0321 MSMS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0322 MSMS_pos_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0323 MSMS_neg_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0324 CCS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0325 CCS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0326 MSMS_pos_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0327 MSMS_neg_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0328 MSMS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0329 MSMS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0330 MSMS_pos_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0331 MSMS_neg_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0332 CCS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0333 CCS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0334 MSMS_pos_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0335 MSMS_neg_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0336 MSMS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0337 MSMS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0338 MSMS_pos_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0339 MSMS_neg_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0340 CCS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0341 CCS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0310 MSMS_pos_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0311 MSMS_neg_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0312 MSMS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0313 MSMS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0314 MSMS_pos_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0315 MSMS_neg_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0316 CCS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP removed 1 entries with no retention times E.-M. Harrieder, M. Witting +0317 CCS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0318 MSMS_pos_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0319 MSMS_neg_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0320 MSMS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0321 MSMS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0322 MSMS_pos_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0323 MSMS_neg_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0324 CCS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0325 CCS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting +0326 MSMS_pos_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0327 MSMS_neg_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0328 MSMS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0329 MSMS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0330 MSMS_pos_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0331 MSMS_neg_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0332 CCS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0333 CCS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0334 MSMS_pos_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0335 MSMS_neg_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0336 MSMS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0337 MSMS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0338 MSMS_pos_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0339 MSMS_neg_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0340 CCS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0341 CCS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0342 MSMS_pos_30_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0343 MSMS_neg_30_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0344 MSMS_pos_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting @@ -353,12 +353,12 @@ id name url pmid source method.type comment missing information authors mail mod 0354 MSMS_pos_50_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0355 MSMS_neg_50_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0356 CCS_pos_40_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0357 CCS_neg_40_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting EXCLUDE_FROM_EVALUATION -0358 EM_1 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION -0359 EM_2 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0360 EM_3 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION -0361 EM_4 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION -0362 EM_5 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION +0357 CCS_neg_40_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0358 EM_1 Dataset - Monge RP E. Monge +0359 EM_2 Dataset - Monge RP E. Monge +0360 EM_3 Dataset - Monge RP E. Monge +0361 EM_4 Dataset - Monge RP E. Monge +0362 EM_5 Dataset - Monge RP E. Monge 0363 JB_MM03 Dataset - Buescher HILIC J. Büscher 0364 JB_MM05 Dataset - Buescher HILIC J. Büscher 0365 JB_MM07 Dataset - Buescher HILIC J. Büscher @@ -378,11 +378,11 @@ id name url pmid source method.type comment missing information authors mail mod 0379 JB_8 Dataset - Buescher HILIC J. Büscher 0380 JB_9 Dataset - Buescher HILIC J. Büscher 0381 JB_10 Dataset - Buescher HILIC J. Büscher -0382 AA_LC1 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0383 AA_LC2 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0384 AA_LC3 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0385 AA_LC4 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0386 AA_LC5 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0382 AA_LC1 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis +0383 AA_LC2 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis +0384 AA_LC3 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis +0385 AA_LC4 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis +0386 AA_LC5 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis 0387 AA_LC6 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis 0388 AA_LC7 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis 0389 AA_LC8 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis diff --git a/raw_data/0055/0055_rtdata.tsv b/raw_data/0055/0055_rtdata.tsv index 4323909cd..067ae3a52 100644 --- a/raw_data/0055/0055_rtdata.tsv +++ b/raw_data/0055/0055_rtdata.tsv @@ -177,7 +177,7 @@ id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical 0055_00176 Riboflavin C17H20N4O6 3.3807 1072 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) AUNGANRZJHBGPY-UHFFFAOYSA-N 0055_00177 Cortisone C21H28O5 3.844783333 222786 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N 0055_00178 Proline C5H9NO2 0.506216667 145742 C1C[C@H](NC1)C(=O)O C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N -0055_00179 1-Methyl-L-Histidine C7H11N3O2 0.424883333 92105 CN1C=C(N=C1)C[C@@H](C(=O)O)N CN1C=C(N=C1)CC(C(=O)O)N InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 BRMWTNUJHUMWMS-LURJTMIESA-N +0055_00179 1-Methyl-L-Histidine C7H11N3O2 0.424883333 92105 CN1C=C(N=C1)CC(C(=O)O)N InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 BRMWTNUJHUMWMS-LURJTMIESA-N 0055_00180 Creatinine C4H7N3O 0.467266667 588 CN1CC(=O)N=C1N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) DDRJAANPRJIHGJ-UHFFFAOYSA-N 0055_00181 N,N-dimethylglycine C4H9NO2 0.469533333 673 CN(C)CC(=O)O InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) FFDGPVCHZBVARC-UHFFFAOYSA-N 0055_00182 Mevalonolactone C6H10O3 1.193016667 10428 CC1(CCOC(=O)C1)O InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 JYVXNLLUYHCIIH-UHFFFAOYSA-N diff --git a/raw_data/0055/0055_rtdata.tsv.old b/raw_data/0055/0055_rtdata.tsv.old deleted file mode 100644 index 067ae3a52..000000000 --- a/raw_data/0055/0055_rtdata.tsv.old +++ /dev/null @@ -1,185 +0,0 @@ -id name formula rt pubchem.cid pubchem.smiles.isomeric pubchem.smiles.canonical pubchem.inchi pubchem.inchikey id.chebi id.hmdb id.lipidmaps id.kegg comment -0055_00001 (DL)-p-hydroxyphenyllactic acid C9H10O4 2.66345 9378 C1=CC(=CC=C1CC(C(=O)O)O)O InChI=1S/C9H10O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,8,10-11H,5H2,(H,12,13) JVGVDSSUAVXRDY-UHFFFAOYSA-N -0055_00002 2-hydroxy-2-methylbutyric acid C5H10O3 2.23045 95433 CCC(C)(C(=O)O)O InChI=1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) MBIQENSCDNJOIY-UHFFFAOYSA-N -0055_00003 2-hydroxyisovaleric acid C5H10O3 2.544616667 5289545 CC(C)[C@H](C(=O)O)O CC(C)C(C(=O)O)O InChI=1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m1/s1 NGEWQZIDQIYUNV-SCSAIBSYSA-N -0055_00004 androstan C9H10O4 3.0216 96384 C1=CC(=C(C=C1O)O)CCC(=O)O InChI=1S/C9H10O4/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) HMCMTJPPXSGYJY-UHFFFAOYSA-N -0055_00005 3-hydroxy-3-methyl butanoic acid C5H10O3 1.6329 69362 CC(C)(CC(=O)O)O InChI=1S/C5H10O3/c1-5(2,8)3-4(6)7/h8H,3H2,1-2H3,(H,6,7) AXFYFNCPONWUHW-UHFFFAOYSA-N -0055_00006 3,4-dihydroxyphenylglycol C8H10O4 0.8577 91528 C1=CC(=C(C=C1C(CO)O)O)O InChI=1S/C8H10O4/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8-12H,4H2 MTVWFVDWRVYDOR-UHFFFAOYSA-N -0055_00007 5-hydroxyindole-acetic acid C10H9NO3 2.920883333 1826 C1=CC2=C(C=C1O)C(=CN2)CC(=O)O InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) DUUGKQCEGZLZNO-UHFFFAOYSA-N -0055_00008 5a-androstan-17ß-ol-3-one C19H30O2 4.474333333 15 CC12CCC(=O)CC1CCC3C2CCC4(C3CCC4O)C InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-17,21H,3-11H2,1-2H3 NVKAWKQGWWIWPM-UHFFFAOYSA-N -0055_00009 aamu C7H10N4O3 0.666383333 88299 CC(=O)NC1=C(NC(=O)N(C1=O)C)N InChI=1S/C7H10N4O3/c1-3(12)9-4-5(8)10-7(14)11(2)6(4)13/h8H2,1-2H3,(H,9,12)(H,10,14) POQOTWQIYYNXAT-UHFFFAOYSA-N -0055_00010 alpha-ketoisovaleric acid C5H8O3 1.916766667 49 CC(C)C(=O)C(=O)O InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8) QHKABHOOEWYVLI-UHFFFAOYSA-N -0055_00011 Cyclic(pro-thr) C9H14N2O3 1.541883333 11937742 C[C@H]([C@H]1C(=O)N2CCC[C@H]2C(=O)N1)O CC(C1C(=O)N2CCCC2C(=O)N1)O InChI=1S/C9H14N2O3/c1-5(12)7-9(14)11-4-2-3-6(11)8(13)10-7/h5-7,12H,2-4H2,1H3,(H,10,13)/t5-,6+,7+/m1/s1 UBLWFFBGMBRBMC-VQVTYTSYSA-N -0055_00012 cyclo-(pro-val) C10H16N2O2 3.10075 98951 CC(C)C1C(=O)N2CCCC2C(=O)N1 InChI=1S/C10H16N2O2/c1-6(2)8-10(14)12-5-3-4-7(12)9(13)11-8/h6-8H,3-5H2,1-2H3,(H,11,13) XLUAWXQORJEMBD-UHFFFAOYSA-N -0055_00013 dihydroxymandelic acid C8H8O5 0.828833333 85782 C1=CC(=C(C=C1C(C(=O)O)O)O)O InChI=1S/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13) RGHMISIYKIHAJW-UHFFFAOYSA-N -0055_00014 hydroquinone-glucuronide C12H14O8 0.90965 115166 C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O C1=CC(=CC=C1O)OC2C(C(C(C(O2)C(=O)O)O)O)O InChI=1S/C12H14O8/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18)/t7-,8-,9+,10-,12+/m0/s1 KCWGTTYNHQOGSJ-GOVZDWNOSA-N -0055_00015 iberin C5H9NOS2 3.241816667 10455 CS(=O)CCCN=C=S InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3 LELAOEBVZLPXAZ-UHFFFAOYSA-N -0055_00016 indole-3-acetic acid-glucuronide C16H17NO8 3.461483333 124202110 C1=CC=C2C(=C1)C(=CN2)CC(=O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O C1=CC=C2C(=C1)C(=CN2)CC(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O InChI=1S/C16H17NO8/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-13(21)11(19)12(20)14(25-16)15(22)23/h1-4,6,11-14,16-17,19-21H,5H2,(H,22,23)/t11-,12-,13+,14-,16+/m0/s1 BPTLUNCVRGWZSW-JHZZJYKESA-N -0055_00017 kahweol C20H26O3 3.8099 114778 C[C@@]12C=CC3=C([C@H]1CC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO)O)C=CO3 CC12C=CC3=C(C1CCC45C2CCC(C4)C(C5)(CO)O)C=CO3 InChI=1S/C20H26O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h5-7,9,13,15,17,21-22H,2-4,8,10-12H2,1H3/t13-,15-,17+,18-,19+,20+/m1/s1 JEKMKNDURXDJAD-HWUKTEKMSA-N -0055_00018 levulinic acid C5H8O3 1.46105 11579 CC(=O)CCC(=O)O InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8) JOOXCMJARBKPKM-UHFFFAOYSA-N -0055_00019 pc(18:0/22:6) 5.5145 133026175 CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC standardized from inchi -0055_00020 proline betaine C7H13NO2 0.542866667 115244 C[N+]1(CCC[C@H]1C(=O)[O-])C C[N+]1(CCCC1C(=O)[O-])C InChI=1S/C7H13NO2/c1-8(2)5-3-4-6(8)7(9)10/h6H,3-5H2,1-2H3/t6-/m0/s1 CMUNUTVVOOHQPW-LURJTMIESA-N -0055_00021 testosterone C19H28O2 4.322016667 6013 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C CC12CCC3C(C1CCC2O)CCC4=CC(=O)CCC34C InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 MUMGGOZAMZWBJJ-DYKIIFRCSA-N -0055_00022 theobromine C7H8N4O2 2.1422 5429 CN1C=NC2=C1C(=O)NC(=O)N2C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2/h3H,1-2H3,(H,9,12,13) YAPQBXQYLJRXSA-UHFFFAOYSA-N -0055_00023 TMAO C3H9NO 0.467933333 1145 C[N+](C)(C)[O-] InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 UYPYRKYUKCHHIB-UHFFFAOYSA-N -0055_00024 octanoic acid glucuronide 3.920966667 74945580 CCCCCCCC(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O standardized from inchi -0055_00025 1-methyluric acid C6H6N4O3 1.270566667 69726 CN1C(=O)C2=C(NC(=O)N2)NC1=O InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12) QFDRTQONISXGJA-UHFFFAOYSA-N -0055_00026 7-methyluric acid C6H6N4O3 1.07905 69160 CN1C2=C(NC(=O)NC2=O)NC1=O InChI=1S/C6H6N4O3/c1-10-2-3(8-6(10)13)7-5(12)9-4(2)11/h1H3,(H3,7,8,9,11,12,13) YHNNPKUFPWLTOP-UHFFFAOYSA-N -0055_00027 indole-3-carboxylic acid glucuronide C15H15NO8 3.420941667 53481645 C1=CC=C2C(=C1)C(=CN2)C(=O)O[C@H]3[C@@H]([C@H]([C@@H](C(O3)C(=O)O)O)O)O C1=CC=C2C(=C1)C(=CN2)C(=O)OC3C(C(C(C(O3)C(=O)O)O)O)O InChI=1S/C15H15NO8/c17-9-10(18)12(13(20)21)23-15(11(9)19)24-14(22)7-5-16-8-4-2-1-3-6(7)8/h1-5,9-12,15-19H,(H,20,21)/t9-,10-,11+,12?,15-/m0/s1 BDNWJTRKUBXAGH-DOVARBIBSA-N -0055_00028 7-methylxanthine C6H6N4O2 1.254383333 68374 CN1C=NC2=C1C(=O)NC(=O)N2 InChI=1S/C6H6N4O2/c1-10-2-7-4-3(10)5(11)9-6(12)8-4/h2H,1H3,(H2,8,9,11,12) PFWLFWPASULGAN-UHFFFAOYSA-N -0055_00029 cmpf C12H16O5 4.079016667 123979 CCCC1=C(C(=C(O1)CCC(=O)O)C(=O)O)C InChI=1S/C12H16O5/c1-3-4-8-7(2)11(12(15)16)9(17-8)5-6-10(13)14/h3-6H2,1-2H3,(H,13,14)(H,15,16) WMCQWXZMVIETAO-UHFFFAOYSA-N -0055_00030 3-methylxanthine C6H6N4O2 1.44605 70639 CN1C2=C(C(=O)NC1=O)NC=N2 InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12) GMSNIKWWOQHZGF-UHFFFAOYSA-N -0055_00031 n-methyl-4-hydroxyproline C6H11NO3 0.498233333 139065521 C[NH+]1C[C@@H](C[C@H]1C(=O)[O-])O C[NH+]1CC(CC1C(=O)[O-])O InChI=1S/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5+/m1/s1 FMIPNAUMSPFTHK-UHNVWZDZSA-N -0055_00032 (-)-Cotinine C10H12N2O 0.792733333 854019 CN1[C@@H](CCC1=O)C2=CN=CC=C2 CN1C(CCC1=O)C2=CN=CC=C2 InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3/t9-/m0/s1 UIKROCXWUNQSPJ-VIFPVBQESA-N -0055_00033 1-methyladenosine C12H18N5O7P 1.625783333 27476 CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O CN1C=NC2=C(C1=N)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 GFYLSDSUCHVORB-IOSLPCCCSA-N -0055_00034 1,7-dimethylxanthine C7H8N4O2 2.55745 4687 CN1C=NC2=C1C(=O)N(C(=O)N2)C InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13) QUNWUDVFRNGTCO-UHFFFAOYSA-N -0055_00035 2-aminoisobutyric acid C4H9NO2 0.523783333 6119 CC(C)(C(=O)O)N InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) FUOOLUPWFVMBKG-UHFFFAOYSA-N -0055_00036 2-hydroxy-5-methoxylbenzoic acid C8H8O4 3.694866667 75787 COC1=CC(=C(C=C1)O)C(=O)O InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11) IZZIWIAOVZOBLF-UHFFFAOYSA-N -0055_00037 2-methylhippuric acid C10H11NO3 3.405016667 91637 CC1=CC=CC=C1C(=O)NCC(=O)O InChI=1S/C10H11NO3/c1-7-4-2-3-5-8(7)10(14)11-6-9(12)13/h2-5H,6H2,1H3,(H,11,14)(H,12,13) YOEBAVRJHRCKRE-UHFFFAOYSA-N -0055_00038 2-thiocytidine dihydrate C9H13N3O4S 0.619166667 3011746 C1=CN(C(=S)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O C1=CN(C(=S)N=C1N)C2C(C(C(O2)CO)O)O InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(17)11-5)8-7(15)6(14)4(3-13)16-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,17)/t4-,6-,7-,8-/m1/s1 RHFUOMFWUGWKKO-XVFCMESISA-N -0055_00039 2,4-dihydroxycinnamic acid C9H10O4 3.059316667 348154 C1=CC(=C(C=C1CCC(=O)O)O)O InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5,10-11H,2,4H2,(H,12,13) DZAUWHJDUNRCTF-UHFFFAOYSA-N -0055_00040 2,6-diaminopimelic acid C7H14N2O4S 0.439783333 865 C(CC(C(=O)O)N)CC(C(=O)O)N InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) GMKMEZVLHJARHF-UHFFFAOYSA-N -0055_00041 3-hydroxy-dl-kynurenine C10H12N2O4 0.785883333 89 C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N InChI=1S/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16) VCKPUUFAIGNJHC-UHFFFAOYSA-N -0055_00042 3-hydroxybutyric acid C4H8O3 3.4358 94318 C[C@@H](CC(=O)O)O CC(CC(=O)O)O InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/t3-/m0/s1 WHBMMWSBFZVSSR-VKHMYHEASA-N -0055_00043 3-hydroxyisovaleric acid C4H8O3 1.719166667 87 CC(CO)C(=O)O InChI=1S/C4H8O3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3,(H,6,7) DBXBTMSZEOQQDU-UHFFFAOYSA-N -0055_00044 3-indoleacetic acid C10H9NO2 3.633883333 802 C1=CC=C2C(=C1)C(=CN2)CC(=O)O InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13) SEOVTRFCIGRIMH-UHFFFAOYSA-N -0055_00045 3-methylcytidine methosulfate C10H15N3O5 0.619166667 14237477 CN1C(=N)C=CN(C1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O CN1C(=N)C=CN(C1=O)C2C(C(C(O2)CO)O)O InChI=1S/C10H15N3O5/c1-12-6(11)2-3-13(10(12)17)9-8(16)7(15)5(4-14)18-9/h2-3,5,7-9,11,14-16H,4H2,1H3/t5-,7-,8-,9-/m1/s1 RDPUKVRQKWBSPK-ZOQUXTDFSA-N -0055_00046 3,7-dimethyluric acid C7H8N4O3 1.549016667 83126 CN1C2=C(NC1=O)N(C(=O)NC2=O)C InChI=1S/C7H8N4O3/c1-10-3-4(8-6(10)13)11(2)7(14)9-5(3)12/h1-2H3,(H,8,13)(H,9,12,14) HMLZLHKHNBLLJD-UHFFFAOYSA-N -0055_00047 4-acetamidobenzoic acid C9H9NO3 3.232033333 19266 CC(=O)NC1=CC=C(C=C1)C(=O)O InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) QCXJEYYXVJIFCE-UHFFFAOYSA-N -0055_00048 4-hydroxy-3-methylbenzoic acid C8H8O3 3.460016667 68138 CC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11) LTFHNKUKQYVHDX-UHFFFAOYSA-N -0055_00049 4-hydroxybenzaldehyde C7H6O2 3.304133333 126 C1=CC(=CC=C1C=O)O InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H RGHHSNMVTDWUBI-UHFFFAOYSA-N -0055_00050 4-hydroxybenzoic acid C9H9NO4 2.190266667 151012 C1=CC(=CC=C1C(=O)NCC(=O)O)O InChI=1S/C9H9NO4/c11-7-3-1-6(2-4-7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) ZMHLUFWWWPBTIU-UHFFFAOYSA-N -0055_00051 5-methylcytidine C10H15N3O5 1.182033333 92918 CC1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O CC1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5(3-14)18-9/h2,5-7,9,14-16H,3H2,1H3,(H2,11,12,17)/t5-,6-,7-,9-/m1/s1 ZAYHVCMSTBRABG-JXOAFFINSA-N -0055_00052 6-hydroxymelatonin C13H16N2O3 3.399616667 1864 CC(=O)NCCC1=CNC2=CC(=C(C=C21)OC)O InChI=1S/C13H16N2O3/c1-8(16)14-4-3-9-7-15-11-6-12(17)13(18-2)5-10(9)11/h5-7,15,17H,3-4H2,1-2H3,(H,14,16) OMYMRCXOJJZYKE-UHFFFAOYSA-N -0055_00053 7-methylguanosine C11H15N5O5 0.688333333 135445750 CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O CN1C=[N+](C2=C1C(=O)NC(=N2)N)C3C(C(C(O3)CO)O)O InChI=1S/C11H15N5O5/c1-15-3-16(8-5(15)9(20)14-11(12)13-8)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2-,12,13,14,20)/p+1/t4-,6-,7-,10-/m1/s1 OGHAROSJZRTIOK-KQYNXXCUSA-O -0055_00054 alfa-(methylamino)isobutyric acid C5H11NO2 0.530533333 75725 CC(C)(C(=O)O)NC InChI=1S/C5H11NO2/c1-5(2,6-3)4(7)8/h6H,1-3H3,(H,7,8) DLAMVQGYEVKIRE-UHFFFAOYSA-N -0055_00055 alfa-lactose monohydrate C12H22O11 0.476 6134 C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O C(C1C(C(C(C(O1)OC2C(OC(C(C2O)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11-,12+/m1/s1 GUBGYTABKSRVRQ-DCSYEGIMSA-N -0055_00056 aliin C6H11NO3S 0.63825 87310 C=CCS(=O)C[C@@H](C(=O)O)N C=CCS(=O)CC(C(=O)O)N InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-,11?/m0/s1 XUHLIQGRKRUKPH-ITZCMCNPSA-N -0055_00057 allantoic acid C4H8N4O4 0.4909 203 C(C(=O)O)(NC(=O)N)NC(=O)N InChI=1S/C4H8N4O4/c5-3(11)7-1(2(9)10)8-4(6)12/h1H,(H,9,10)(H3,5,7,11)(H3,6,8,12) NUCLJNSWZCHRKL-UHFFFAOYSA-N -0055_00058 anserine C10H16N4O3 0.44065 112072 CN1C=NC=C1C[C@@H](C(=O)O)NC(=O)CCN CN1C=NC=C1CC(C(=O)O)NC(=O)CCN InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 MYYIAHXIVFADCU-QMMMGPOBSA-N -0055_00059 arginine C6H14N4O2 0.435925 6322 C(C[C@@H](C(=O)O)N)CN=C(N)N C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N doublet -0055_00060 asp-phe C13H16N2O5 2.674383333 93078 C1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)N C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C(CC(=O)O)N InChI=1S/C13H16N2O5/c14-9(7-11(16)17)12(18)15-10(13(19)20)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7,14H2,(H,15,18)(H,16,17)(H,19,20)/t9-,10-/m0/s1 YZQCXOFQZKCETR-UWVGGRQHSA-N -0055_00061 carnosine C9H14N4O3 0.437233333 439224 C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1 CQOVPNPJLQNMDC-ZETCQYMHSA-N -0055_00062 carnosol C20H26O4 4.514416667 442009 CC(C)C1=C(C(=C2C(=C1)[C@@H]3C[C@@H]4[C@@]2(CCCC4(C)C)C(=O)O3)O)O CC(C)C1=C(C(=C2C(=C1)C3CC4C2(CCCC4(C)C)C(=O)O3)O)O InChI=1S/C20H26O4/c1-10(2)11-8-12-13-9-14-19(3,4)6-5-7-20(14,18(23)24-13)15(12)17(22)16(11)21/h8,10,13-14,21-22H,5-7,9H2,1-4H3/t13-,14-,20+/m0/s1 WKOLLVMJNQIZCI-UHFFFAOYSA-N -0055_00063 CEL C9H18N2O4 0.458516667 22283604 CC(C(=O)O)NCCCCC(C(=O)O)N InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15) XCYPSOHOIAZISD-UHFFFAOYSA-N -0055_00064 chenodeoxycholic acid C24H40O4 4.606283333 10133 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 RUDATBOHQWOJDD-BSWAIDMHSA-N doublet -0055_00065 cml C8H16N2O4 0.5271 15691192 C(CCNCC(=O)O)CC(C(=O)O)N InChI=1S/C8H16N2O4/c9-6(8(13)14)3-1-2-4-10-5-7(11)12/h6,10H,1-5,9H2,(H,11,12)(H,13,14) NUXSIDPKKIEIMI-UHFFFAOYSA-N -0055_00066 coenzyme q1 C14H18O4 4.474333333 4462 CC1=C(C(=O)C(=C(C1=O)OC)OC)CC=C(C)C InChI=1S/C14H18O4/c1-8(2)6-7-10-9(3)11(15)13(17-4)14(18-5)12(10)16/h6H,7H2,1-5H3 SOECUQMRSRVZQQ-UHFFFAOYSA-N -0055_00067 cytidine C9H13N3O5 0.532616667 6175 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 UHDGCWIWMRVCDJ-XVFCMESISA-N -0055_00068 d-pantethine C22H42N4O8S2 3.440183333 452306 CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO)O)O CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1 DJWYOLJPSHDSAL-ROUUACIJSA-N -0055_00069 d(-)-mannitol C6H11O6 0.483116667 453 C(C(C(C(C(CO)O)O)O)O)O InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2 FBPFZTCFMRRESA-UHFFFAOYSA-N -0055_00070 dehydrocholic acid C24H34O5 4.051966667 6674 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1 OHXPGWPVLFPUSM-KLRNGDHRSA-N -0055_00071 delta-valerolactam C5H9NO 1.686283333 12665 C1CCNC(=O)C1 InChI=1S/C5H9NO/c7-5-3-1-2-4-6-5/h1-4H2,(H,6,7) XUWHAWMETYGRKB-UHFFFAOYSA-N -0055_00072 dl-2-aminoadipic acid C6H11NO4 0.509633333 59366488 C(CC(C(=O)O)N)CC(=O)O InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11) OYIFNHCXNCRBQI-UHFFFAOYSA-N manual SMILES standardization -0055_00073 dl-3-indolelactic acid C11H11NO3 3.521083333 92904 C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)O InChI=1S/C11H11NO3/c13-10(11(14)15)5-7-6-12-9-4-2-1-3-8(7)9/h1-4,6,10,12-13H,5H2,(H,14,15) XGILAAMKEQUXLS-UHFFFAOYSA-N -0055_00074 dopamine C8H11NO2 0.711891667 681 C1=CC(=C(C=C1CCN)O)O InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 VYFYYTLLBUKUHU-UHFFFAOYSA-N -0055_00075 epinephrine C9H13NO3 0.564433333 5816 CNC[C@@H](C1=CC(=C(C=C1)O)O)O CNCC(C1=CC(=C(C=C1)O)O)O InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 UCTWMZQNUQWSLP-VIFPVBQESA-N -0055_00076 g-h1 ((2s)-2-amino-5-(4-oxo-4,5-dihydro-1h-imidazol-2-ylamino)-pentanoic acid) C8H14N4O3 0.458516667 25203989 C1C(=O)NC(=N1)NCCCC(C(=O)O)N InChI=1S/C8H14N4O3/c9-5(7(14)15)2-1-3-10-8-11-4-6(13)12-8/h5H,1-4,9H2,(H,14,15)(H2,10,11,12,13) HNPMYKAKAHPOGD-UHFFFAOYSA-N -0055_00077 GALA ((2s)-2-amino-6-(2-hydroxy-acetylamino)-hexanoic acid) 0.5271 86184845 C(CCNC(=O)CO)CC(C(=O)O)N standardized from inchi -0055_00078 gamma-aminobutyric acid C4H9NO2 0.491183333 119 C(CC(=O)O)CN InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7) BTCSSZJGUNDROE-UHFFFAOYSA-N -0055_00079 glutamic acid C5H9NO4 0.475266667 611 C(CC(=O)O)C(C(=O)O)N InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) WHUUTDBJXJRKMK-UHFFFAOYSA-N -0055_00080 glycochenodeoxycholic acid C26H43NO5 4.231983333 12544 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26-/m1/s1 GHCZAUBVMUEKKP-GYPHWSFCSA-N -0055_00081 glycocholic acid C26H43NO6 4.236366667 10140 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 RFDAIACWWDREDC-FRVQLJSFSA-N doublet -0055_00082 glycodeoxycholic acid C26H43NO5 4.439183333 3035026 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16-,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1 WVULKSPCQVQLCU-BUXLTGKBSA-N -0055_00083 glycolithocholic acid C26H43NO4 4.611116667 115245 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)/t16-,17-,18-,19+,20-,21+,22+,25+,26-/m1/s1 XBSQTYHEGZTYJE-OETIFKLTSA-N -0055_00084 guanosine C10H13N5O5 1.182033333 135402034 C1=NC2=C(N1C3C(C(C(O3)CO)O)O)N=C(NC2=O)N InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19) NYHBQMYGNKIUIF-UHFFFAOYSA-N -0055_00085 hypotaurine C2H7NO2S 0.468116667 107812 C(CS(=O)O)N InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) VVIUBCNYACGLLV-UHFFFAOYSA-N -0055_00086 hypoxanthine C5H4N4O 0.705516667 790 C1=NC2=C(N1)C(=O)N=CN2 InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) FDGQSTZJBFJUBT-UHFFFAOYSA-N -0055_00087 indole-3-acryloylglycine C13H12N2O3 3.564516667 5370648 C1=CC=C2C(=C1)C(=CN2)/C=C/C(=O)NCC(=O)O C1=CC=C2C(=C1)C(=CN2)C=CC(=O)NCC(=O)O InChI=1S/C13H12N2O3/c16-12(15-8-13(17)18)6-5-9-7-14-11-4-2-1-3-10(9)11/h1-7,14H,8H2,(H,15,16)(H,17,18)/b6-5+ DUIFVCFSAWHIOD-AATRIKPKSA-N -0055_00088 indoxyl beta-d-glucoside C14H17NO6 2.923466667 258533 C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)CO)O)O)O InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2 XVARCVCWNFACQC-UHFFFAOYSA-N -0055_00089 indoxyl beta-d-glucuronide cyclohexylammonium salt C14H15NO7 2.9454 2733785 C1=CC=C2C(=C1)C(=CN2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O C1=CC=C2C(=C1)C(=CN2)OC3C(C(C(C(O3)C(=O)O)O)O)O InChI=1S/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/t9-,10-,11+,12-,14+/m0/s1 KUYNOZVWCFXSNE-BYNIDDHOSA-N -0055_00090 inosine C10H12N4O5 0.905966667 135398641 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N doublet -0055_00091 isoleucine C6H13NO2 0.975716667 6306 CC[C@H](C)[C@@H](C(=O)O)N CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 AGPKZVBTJJNPAG-WHFBIAKZSA-N doublet -0055_00092 isovalerylglycine C7H13NO3 2.742783333 546304 CC(C)CC(=O)NCC(=O)O InChI=1S/C7H13NO3/c1-5(2)3-6(9)8-4-7(10)11/h5H,3-4H2,1-2H3,(H,8,9)(H,10,11) ZRQXMKMBBMNNQC-UHFFFAOYSA-N -0055_00093 kaempferol C15H10O6 3.882766667 5280863 C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H IYRMWMYZSQPJKC-UHFFFAOYSA-N -0055_00094 kinetin C10H9N5O 3.0295 3830 C1=COC(=C1)CNC2=NC=NC3=C2NC=N3 InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15) QANMHLXAZMSUEX-UHFFFAOYSA-N -0055_00095 l-carnitine inner salt C7H15NO3 0.456716667 288 C[N+](C)(C)CC(CC(=O)[O-])O InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3 PHIQHXFUZVPYII-UHFFFAOYSA-N -0055_00096 l-cysteine C3H7NO2S 0.4912 594 C(C(C(=O)O)N)S InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6) XUJNEKJLAYXESH-UHFFFAOYSA-N -0055_00097 l-cystine C6H12N2O4S2 0.447316667 595 C(C(C(=O)O)N)SSCC(C(=O)O)N InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12) LEVWYRKDKASIDU-UHFFFAOYSA-N -0055_00098 l-lysine C6H15N2O2 0.403516667 866 C(CCN)CC(C(=O)O)N InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10) KDXKERNSBIXSRK-UHFFFAOYSA-N -0055_00099 l-ornithine monohydrochloride C5H12N2O2 0.414533333 6262 C(C[C@@H](C(=O)O)N)CN C(CC(C(=O)O)N)CN InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 AHLPHDHHMVZTML-BYPYZUCNSA-N -0055_00100 lauroyl l-carnitine C19H37NO4 4.199133333 168381 CCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1 FUJLYHJROOYKRA-QGZVFWFLSA-N -0055_00101 leucine C6H13NOS 0.975716667 6106 CC(C)C[C@@H](C(=O)O)N CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 ROHFNLRQFUQHCH-YFKPBYRVSA-N doublet -0055_00102 luteolin C15H10O6 3.745875 5280445 C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H IQPNAANSBPBGFQ-UHFFFAOYSA-N -0055_00103 methione C5H11NO2S 0.703416667 6137 CSCC[C@@H](C(=O)O)N CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-N doublet -0055_00104 MG-H1 ((2s)-2-amino-5-(5-methyl-4-oxo-4,5-dihydro-1h-imidazol-2-ylamino)-pentanoic acid) C9H16N4O3 0.483783333 135879921 CC1C(=O)NC(=NCCCC(C(=O)O)N)N1 InChI=1S/C9H16N4O3/c1-5-7(14)13-9(12-5)11-4-2-3-6(10)8(15)16/h5-6H,2-4,10H2,1H3,(H,15,16)(H2,11,12,13,14) KGQMQNPFMOBJCY-UHFFFAOYSA-N -0055_00105 myo-inositol C6H12O6 0.464883333 892 C1(C(C(C(C(C1O)O)O)O)O)O InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H CDAISMWEOUEBRE-UHFFFAOYSA-N -0055_00106 n-acetyl-asp-glu C11H16N2O8 0.863283333 188803 CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O InChI=1S/C11H16N2O8/c1-5(14)12-7(4-9(17)18)10(19)13-6(11(20)21)2-3-8(15)16/h6-7H,2-4H2,1H3,(H,12,14)(H,13,19)(H,15,16)(H,17,18)(H,20,21)/t6-,7-/m0/s1 OPVPGKGADVGKTG-BQBZGAKWSA-N -0055_00107 n-acetyl-l-tyrosine C11H13NO4 2.678266667 89216 CC(=O)NC(CC1=CC=C(C=C1)O)C(=O)O InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16) CAHKINHBCWCHCF-UHFFFAOYSA-N -0055_00108 n-lauroylsarcosine C15H29NO3 4.599633333 7348 CCCCCCCCCCCC(=O)N(C)CC(=O)O InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16(2)13-15(18)19/h3-13H2,1-2H3,(H,18,19) BACYUWVYYTXETD-UHFFFAOYSA-N -0055_00109 N-phenylacetyl-methionine C13H17NO3S 3.785583333 13521048 CSCC[C@@H](C(=O)O)NC(=O)CC1=CC=CC=C1 CSCCC(C(=O)O)NC(=O)CC1=CC=CC=C1 InChI=1S/C13H17NO3S/c1-18-8-7-11(13(16)17)14-12(15)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)/t11-/m0/s1 OZQCZEAFOVHVSC-NSHDSACASA-N -0055_00110 nicotinamide C6H6N2O 0.721666667 936 C1=CC(=CN=C1)C(=O)N InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9) DFPAKSUCGFBDDF-UHFFFAOYSA-N -0055_00111 oleamide C18H35NO 4.81385 5283387 CCCCCCCC/C=C\CCCCCCCC(=O)N CCCCCCCCC=CCCCCCCCC(=O)N InChI=1S/C18H35NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H2,19,20)/b10-9- FATBGEAMYMYZAF-KTKRTIGZSA-N -0055_00112 oleoyl l-carnitine C25H47NO4 4.508408333 53477789 CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H](CCC(=O)[O-])[N+](C)(C)C CCCCCCCCC=CCCCCCCCC(=O)OC(CCC(=O)[O-])[N+](C)(C)C InChI=1S/C25H47NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(26(2,3)4)21-22-24(27)28/h12-13,23H,5-11,14-22H2,1-4H3/b13-12-/t23-/m0/s1 ASTZXVSQSSBFOS-FRHQNKJESA-N -0055_00113 orotic acid C5H4N2O4 0.588016667 1492348 C1=C(NC(=O)NC1=O)C(=O)[O-] InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/p-1 PXQPEWDEAKTCGB-UHFFFAOYSA-M -0055_00114 p-aminohippuric acid C9H10N2O3 1.2034 2148 C1=CC(=CC=C1C(=O)NCC(=O)O)N InChI=1S/C9H10N2O3/c10-7-3-1-6(2-4-7)9(14)11-5-8(12)13/h1-4H,5,10H2,(H,11,14)(H,12,13) HSMNQINEKMPTIC-UHFFFAOYSA-N -0055_00115 perillic acid C10H14O2 3.8101 2724160 CC(=C)[C@H]1CCC(=CC1)C(=O)O CC(=C)C1CCC(=CC1)C(=O)O InChI=1S/C10H14O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h5,8H,1,3-4,6H2,2H3,(H,11,12)/t8-/m1/s1 CDSMSBUVCWHORP-MRVPVSSYSA-N -0055_00116 pglu-pro C10H14N2O4 2.017266667 13306588 C1CC(N(C1)C(=O)C2CCC(=O)N2)C(=O)O InChI=1S/C10H14N2O4/c13-8-4-3-6(11-8)9(14)12-5-1-2-7(12)10(15)16/h6-7H,1-5H2,(H,11,13)(H,15,16) PFEJJYZYEFRQEA-UHFFFAOYSA-N -0055_00117 phenylacetylamino-acetic acid C10H11NO3 3.3805 68144 C1=CC=C(C=C1)CC(=O)NCC(=O)O InChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14) UTYVDVLMYQPLQB-UHFFFAOYSA-N -0055_00118 phenylalanine C9H11NO2 0.498 6140 C1=CC=C(C=C1)C[C@@H](C(=O)O)N C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 COLNVLDHVKWLRT-QMMMGPOBSA-N doublet -0055_00119 pipecolinic acid C6H11NO2 0.6204 25200477 C1CCNC(C1)C(=O)O InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9) HXEACLLIILLPRG-UHFFFAOYSA-N manual SMILES standardization -0055_00120 Pyrocatechol glucuronide C12H14O8 2.805766667 76083064 C1=CC=C(C(=C1)O)OC2C(C(C(C(O2)C(=O)O)O)O)O InChI=1S/C12H14O8/c13-5-3-1-2-4-6(5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12-16H,(H,17,18) ICPYZFZFSLTYID-UHFFFAOYSA-N -0055_00121 pyrraline C12H18N2O4 2.314133333 14274616 C1=C(N(C(=C1)C=O)CCCCC(C(=O)O)N)CO InChI=1S/C12H18N2O4/c13-11(12(17)18)3-1-2-6-14-9(7-15)4-5-10(14)8-16/h4-5,7,11,16H,1-3,6,8,13H2,(H,17,18) VTYFITADLSVOAS-UHFFFAOYSA-N -0055_00122 pyrrole-2-carboxylic acid C5H5NO2 2.609316667 12473 C1=CNC(=C1)C(=O)O InChI=1S/C5H5NO2/c7-5(8)4-2-1-3-6-4/h1-3,6H,(H,7,8) WRHZVMBBRYBTKZ-UHFFFAOYSA-N -0055_00123 quercetin C15H10O7 3.739516667 5280343 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H REFJWTPEDVJJIY-UHFFFAOYSA-N -0055_00124 quinaldic acid C10H7NO2 2.864083333 7124 C1=CC=C2C(=C1)C=CC(=N2)C(=O)O InChI=1S/C10H7NO2/c12-10(13)9-6-5-7-3-1-2-4-8(7)11-9/h1-6H,(H,12,13) LOAUVZALPPNFOQ-UHFFFAOYSA-N -0055_00125 sarcosine C3H7NO2 0.4684 1088 CNCC(=O)O InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) FSYKKLYZXJSNPZ-UHFFFAOYSA-N -0055_00126 sucrose C12H22O11 0.5045 1115 C(C1C(C(C(C(O1)OC2(C(C(C(O2)CO)O)O)CO)O)O)O)O InChI=1S/C12H22O11/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12/h4-11,13-20H,1-3H2 CZMRCDWAGMRECN-UHFFFAOYSA-N -0055_00127 sulforaphane-n-acetylcysteine C11H20N2O4S3 3.243233333 45040443 CC(=O)NC(CSC(=S)NCCCCS(=O)C)C(=O)O InChI=1S/C11H20N2O4S3/c1-8(14)13-9(10(15)16)7-19-11(18)12-5-3-4-6-20(2)17/h9H,3-7H2,1-2H3,(H,12,18)(H,13,14)(H,15,16) IIHBKTCHILXGOT-UHFFFAOYSA-N -0055_00128 taurodeoxycholic acid C26H45NO6S 4.458375 2733768 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C26H45NO6S/c1-16(4-9-24(30)27-12-13-34(31,32)33)20-7-8-21-19-6-5-17-14-18(28)10-11-25(17,2)22(19)15-23(29)26(20,21)3/h16-23,28-29H,4-15H2,1-3H3,(H,27,30)(H,31,32,33)/t16-,17-,18-,19+,20-,21+,22+,23+,25+,26-/m1/s1 AWDRATDZQPNJFN-VAYUFCLWSA-N -0055_00129 Threonine C4H9NO3 0.475266667 6288 C[C@H]([C@@H](C(=O)O)N)O CC(C(C(=O)O)N)O InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1 AYFVYJQAPQTCCC-GBXIJSLDSA-N -0055_00130 trans-3-hydroxycinnamic acid C9H8O3 3.5286 11496 C1=CC(=CC(=C1)O)C=CC(=O)O InChI=1S/C9H8O3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H,(H,11,12) KKSDGJDHHZEWEP-UHFFFAOYSA-N -0055_00131 trans-4-hydroxy-l-proline C5H9NO3 0.47875 5810 C1[C@H](CN[C@@H]1C(=O)O)O C1C(CNC1C(=O)O)O InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 PMMYEEVYMWASQN-DMTCNVIQSA-N -0055_00132 tryptamine hydrochloride C10H12N2 2.6512 1150 C1=CC=C2C(=C1)C(=CN2)CCN InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 APJYDQYYACXCRM-UHFFFAOYSA-N -0055_00133 tryptophan C11H12N2O2 2.39625 6305 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 QIVBCDIJIAJPQS-VIFPVBQESA-N doublet -0055_00134 tyrosine C9H11NO3 0.778566667 6057 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-N doublet -0055_00135 uridine C9H12N2O6 0.767633333 6029 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 DRTQHJPVMGBUCF-UHFFFAOYSA-N doublet -0055_00136 valine C5H11NO2 0.5456 1182 CC(C)C(C(=O)O)N InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8) KZSNJWFQEVHDMF-UHFFFAOYSA-N -0055_00137 Vanillic acid C8H8O4 3.17385 8468 COC1=C(C=CC(=C1)C(=O)O)O InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11) WKOLLVMJNQIZCI-UHFFFAOYSA-N -0055_00138 vanillin C8H8O3 3.446825 1183 COC1=C(C=CC(=C1)C=O)O InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3 MWOOGOJBHIARFG-UHFFFAOYSA-N -0055_00139 β-Pseudouridine C9H12N2O6 0.742766667 15047 C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O C1=C(C(=O)NC(=O)N1)C2C(C(C(O2)CO)O)O InChI=1S/C9H12N2O6/c12-2-4-5(13)6(14)7(17-4)3-1-10-9(16)11-8(3)15/h1,4-7,12-14H,2H2,(H2,10,11,15,16)/t4-,5-,6-,7+/m1/s1 PTJWIQPHWPFNBW-GBNDHIKLSA-N -0055_00140 glycochenodeoxycholic acid 3-glucuronide C32H51NO11 4.3396 44263370 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)O)C CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)O)C InChI=1S/C32H51NO11/c1-15(4-7-22(35)33-14-23(36)37)18-5-6-19-24-20(9-11-32(18,19)3)31(2)10-8-17(12-16(31)13-21(24)34)43-30-27(40)25(38)26(39)28(44-30)29(41)42/h15-21,24-28,30,34,38-40H,4-14H2,1-3H3,(H,33,35)(H,36,37)(H,41,42)/t15-,16+,17-,18-,19+,20+,21-,24+,25+,26+,27-,28+,30-,31+,32-/m1/s1 ABFZMYIIUREPLL-ASWJIRIHSA-N -0055_00141 Arginine C6H14N4O2 0.421283333 6322 C(C[C@@H](C(=O)O)N)CN=C(N)N C(CC(C(=O)O)N)CN=C(N)N InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 ODKSFYDXXFIFQN-BYPYZUCNSA-N doublet -0055_00142 Taurine C2H7NO3S 0.469533333 4068592 C(CS(=O)(=O)O)N InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) XOAAWQZATWQOTB-UHFFFAOYSA-N manual SMILES standardization -0055_00143 Citrulline C6H13N3O3 0.469533333 9750 C(C[C@@H](C(=O)O)N)CNC(=O)N C(CC(C(=O)O)N)CNC(=O)N InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 RHGKLRLOHDJJDR-BYPYZUCNSA-N -0055_00144 Adenine C5H5N5 0.538416667 190 C1=NC2=NC=NC(=C2N1)N InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) GFFGJBXGBJISGV-UHFFFAOYSA-N -0055_00145 Ascorbic acid C6H8O6 0.560933333 54676860 C(C(C1C(=C(C(=O)O1)O)O)O)O InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2 CIWBSHSKHKDKBQ-UHFFFAOYSA-N -0055_00146 Uric acid C5H4N4O3 0.618316667 1175 C12=C(NC(=O)N1)NC(=O)NC2=O InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12) LEHOTFFKMJEONL-UHFFFAOYSA-N -0055_00147 Uracil C4H4N2O2 0.627616667 1174 C1=CNC(=O)NC1=O InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8) ISAKRJDGNUQOIC-UHFFFAOYSA-N -0055_00148 Citric acid C6H8O7 0.658683333 311 C(C(=O)O)C(CC(=O)O)(C(=O)O)O InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12) KRKNYBCHXYNGOX-UHFFFAOYSA-N -0055_00149 Methionine C5H11NO2S 0.646333333 6137 CSCC[C@@H](C(=O)O)N CSCCC(C(=O)O)N InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 FFEARJCKVFRZRR-BYPYZUCNSA-N doublet -0055_00150 Pyroglutamic acid C5H7NO3 0.730941667 7405 C1CC(=O)N[C@@H]1C(=O)O C1CC(=O)NC1C(=O)O InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 ODHCTXKNWHHXJC-VKHMYHEASA-N -0055_00151 Uridine C9H12N2O6 0.730941667 6029 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O InChI=1S/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1 DRTQHJPVMGBUCF-UHFFFAOYSA-N doublet -0055_00152 Tyrosine C9H11NO3 0.660766667 6057 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O C1=CC(=CC=C1CC(C(=O)O)N)O InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 OUYCCCASQSFEME-QMMMGPOBSA-N doublet -0055_00153 Adenosine C10H13N5O4 0.857133333 60961 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 OIRDTQYFTABQOQ-KQYNXXCUSA-N -0055_00154 Inosine C10H12N4O5 0.927066667 135398641 C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O C1=NC2=C(C(=O)N1)N=CN2C3C(C(C(O3)CO)O)O InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 UGQMRVRMYYASKQ-KQYNXXCUSA-N doublet -0055_00155 Leucine C6H13NOS 0.971325 6106 CC(C)C[C@@H](C(=O)O)N CC(C)CC(C(=O)O)N InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1 ROHFNLRQFUQHCH-YFKPBYRVSA-N doublet -0055_00156 Isoleucine C6H13NO2 0.971325 6306 CC[C@H](C)[C@@H](C(=O)O)N CCC(C)C(C(=O)O)N InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 AGPKZVBTJJNPAG-WHFBIAKZSA-N doublet -0055_00157 Methylmalonic acid C4H6O4 0.539366667 487 CC(C(=O)O)C(=O)O InChI=1S/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8) ZIYVHBGGAOATLY-UHFFFAOYSA-N -0055_00158 Glutaric acid C5H8O4 1.32225 743 C(CC(=O)O)CC(=O)O InChI=1S/C5H8O4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)(H,8,9) JFCQEDHGNNZCLN-UHFFFAOYSA-N -0055_00159 Phenylalanine C9H11NO2 1.587016667 6140 C1=CC=C(C=C1)C[C@@H](C(=O)O)N C1=CC=C(C=C1)CC(C(=O)O)N InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1 COLNVLDHVKWLRT-QMMMGPOBSA-N doublet -0055_00160 Adipic acid C6H10O4 2.329066667 196 C(CCC(=O)O)CC(=O)O InChI=1S/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10) WNLRTRBMVRJNCN-UHFFFAOYSA-N -0055_00161 Tryptophan C11H12N2O2 2.424916667 6305 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 QIVBCDIJIAJPQS-VIFPVBQESA-N doublet -0055_00162 Hippuric acid C9H9NO3 3.097416667 464 C1=CC=C(C=C1)C(=O)NCC(=O)O InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) QIAFMBKCNZACKA-UHFFFAOYSA-N -0055_00163 Caffeic acid C9H8O4 3.200966667 689043 C1=CC(=C(C=C1/C=C/C(=O)O)O)O C1=CC(=C(C=C1C=CC(=O)O)O)O InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+ QAIPRVGONGVQAS-DUXPYHPUSA-N -0055_00164 Phenylacetic acid C8H8O2 0.86075 999 C1=CC=C(C=C1)CC(=O)O InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10) WLJVXDMOQOGPHL-UHFFFAOYSA-N -0055_00165 Pimelic acid C7H12O4 3.16515 385 C(CCC(=O)O)CCC(=O)O InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) WLJVNTCWHIRURA-UHFFFAOYSA-N -0055_00166 phenyllactic acid C9H10O3 3.4909 643327 C1=CC=C(C=C1)C[C@H](C(=O)O)O C1=CC=C(C=C1)CC(C(=O)O)O InChI=1S/C9H10O3/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)/t8-/m1/s1 VOXXWSYKYCBWHO-MRVPVSSYSA-N -0055_00167 Azelaic acid C9H16O4 3.626366667 2266 C(CCCC(=O)O)CCCC(=O)O InChI=1S/C9H16O4/c10-8(11)6-4-2-1-3-5-7-9(12)13/h1-7H2,(H,10,11)(H,12,13) BDJRBEYXGGNYIS-UHFFFAOYSA-N -0055_00168 hydrocortisone, cortisol C21H30O5 3.86625 5754 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 JYGXADMDTFJGBT-VWUMJDOOSA-N -0055_00169 Taurocholic acid C26H45NO7S 4.26145 6675 C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 WBWWGRHZICKQGZ-HZAMXZRMSA-N -0055_00170 Glycocholic acid C26H43NO6 4.2433 10140 C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1 RFDAIACWWDREDC-FRVQLJSFSA-N doublet -0055_00171 Cholic acid C24H40O5 4.456666667 221493 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 BHQCQFFYRZLCQQ-OELDTZBJSA-N -0055_00172 Chenodeoxycholic acid C24H40O4 4.620166667 10133 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 RUDATBOHQWOJDD-BSWAIDMHSA-N doublet -0055_00173 Deoxycholic acid C24H40O4 4.620166667 222528 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 KXGVEGMKQFWNSR-LLQZFEROSA-N -0055_00174 lysoPC(16:0/0:0) C24H50NO7P 4.697783333 86554 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3 ASWBNKHCZGQVJV-UHFFFAOYSA-N -0055_00175 lysoPC(18:1(9Z)/0:0) C26H52NO7P 4.719916667 3082003 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3 YAMUFBLWGFFICM-UHFFFAOYSA-N -0055_00176 Riboflavin C17H20N4O6 3.3807 1072 CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27) AUNGANRZJHBGPY-UHFFFAOYSA-N -0055_00177 Cortisone C21H28O5 3.844783333 222786 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C CC12CCC(=O)C=C1CCC3C2C(=O)CC4(C3CCC4(C(=O)CO)O)C InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 MFYSYFVPBJMHGN-ZPOLXVRWSA-N -0055_00178 Proline C5H9NO2 0.506216667 145742 C1C[C@H](NC1)C(=O)O C1CC(NC1)C(=O)O InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 ONIBWKKTOPOVIA-BYPYZUCNSA-N -0055_00179 1-Methyl-L-Histidine C7H11N3O2 0.424883333 92105 CN1C=C(N=C1)CC(C(=O)O)N InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1 BRMWTNUJHUMWMS-LURJTMIESA-N -0055_00180 Creatinine C4H7N3O 0.467266667 588 CN1CC(=O)N=C1N InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8) DDRJAANPRJIHGJ-UHFFFAOYSA-N -0055_00181 N,N-dimethylglycine C4H9NO2 0.469533333 673 CN(C)CC(=O)O InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7) FFDGPVCHZBVARC-UHFFFAOYSA-N -0055_00182 Mevalonolactone C6H10O3 1.193016667 10428 CC1(CCOC(=O)C1)O InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3 JYVXNLLUYHCIIH-UHFFFAOYSA-N -0055_00183 paba C7H7NO2 2.094316667 978 C1=CC(=CC=C1C(=O)O)N InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10) ALYNCZNDIQEVRV-UHFFFAOYSA-N -0055_00184 Caffeine C8H10N4O2 3.130666667 2519 CN1C=NC2=C1C(=O)N(C(=O)N2C)C InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 RYYVLZVUVIJVGH-UHFFFAOYSA-N From bbb2a8af8678971ada2dbbc715305522312245d2 Mon Sep 17 00:00:00 2001 From: Fleming Kretschmer Date: Thu, 23 Apr 2026 16:27:55 +0200 Subject: [PATCH 4/4] 0055 gradient also fixed in other files --- processed_data/0055/0055_metadata.tsv | 2 +- raw_data/0055/0055_gradient.tsv | 13 +++++++++++-- raw_data/0055/0055_metadata.tsv | 2 +- 3 files changed, 13 insertions(+), 4 deletions(-) diff --git a/processed_data/0055/0055_metadata.tsv b/processed_data/0055/0055_metadata.tsv index 75e2754a4..4af2eb404 100644 --- a/processed_data/0055/0055_metadata.tsv +++ b/processed_data/0055/0055_metadata.tsv @@ -1,2 +1,2 @@ id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.A.heptafluorobutyric eluent.A.heptafluorobutyric.unit eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.B.heptafluorobutyric eluent.B.heptafluorobutyric.unit eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.C.heptafluorobutyric eluent.C.heptafluorobutyric.unit eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH eluent.D.heptafluorobutyric eluent.D.heptafluorobutyric.unit gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D -0055 Waters ACQUITY UPLC HSS T3 L1 100 2.1 1.8 0 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 30 70 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 100 0 0 +0055 Waters ACQUITY UPLC HSS T3 L1 100 2.1 1.8 0 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 30 70 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95 5 0 0 95 5 0 0 diff --git a/raw_data/0055/0055_gradient.tsv b/raw_data/0055/0055_gradient.tsv index 4b444440f..d408f2c2c 100644 --- a/raw_data/0055/0055_gradient.tsv +++ b/raw_data/0055/0055_gradient.tsv @@ -1,3 +1,12 @@ t [min] A [%] B [%] C [%] D [%] flow rate [ml/min] -0 100 0 0 0 NA -7 0 100 0 0 NA +0.0 95 5 0 0 0.5 +1.0 92 8 0 0 0.5 +2.0 85 15 0 0 0.6 +3.0 60 40 0 0 0.7 +4.0 30 70 0 0 0.8 +4.5 0 100 0 0 1.0 +5.0 0 100 0 0 1.2 +6.4 0 100 0 0 1.2 +6.6 95 5.0 0 0 1.0 +6.8 95 5.0 0 0 0.5 +7.0 95 5.0 0 0 0.5 diff --git a/raw_data/0055/0055_metadata.tsv b/raw_data/0055/0055_metadata.tsv index 492388809..0332446b4 100644 --- a/raw_data/0055/0055_metadata.tsv +++ b/raw_data/0055/0055_metadata.tsv @@ -1,2 +1,2 @@ id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D -0055 Waters ACQUITY UPLC HSS T3 L1 100 2.1 1.8 NA NA 100 0 0 0 0 0 0 0 0 0.1 % 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 3 0 30 70 0 0 0 0 0 0 0.1 % 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 3 0 0 0 0 0 0 0 0 0 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 0 0 0 0 0 0 0 0 0 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 100 0 0 0 0 100 0 0 +0055 Waters ACQUITY UPLC HSS T3 L1 100 2.1 1.8 NA NA 100 0 0 0 0 0 0 0 0 0.1 % 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 3 0 30 70 0 0 0 0 0 0 0.1 % 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 3 0 0 0 0 0 0 0 0 0 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 0 0 0 0 0 0 0 0 0 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 95 5 0 0 95 5 0 0