diff --git a/processed_data/draft_27903/draft_27903_descriptors_canonical_success.tsv b/processed_data/draft_27903/draft_27903_descriptors_canonical_success.tsv new file mode 100644 index 0000000..f3dd7a8 --- /dev/null +++ b/processed_data/draft_27903/draft_27903_descriptors_canonical_success.tsv @@ -0,0 +1,11 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 TAE0 TAE1 TAE2 TAE3 TAE4 TAE5 TAE6 TAE7 TAE8 TAE9 TAE10 TAE11 TAE12 TAE13 TAE14 TAE15 TAE16 TAE17 TAE18 TAE19 TAE20 TAE21 TAE22 TAE23 TAE24 TAE25 TAE26 TAE27 TAE28 TAE29 TAE30 TAE31 TAE32 TAE33 TAE34 TAE35 TAE36 TAE37 TAE38 TAE39 TAE40 TAE41 TAE42 TAE43 TAE44 TAE45 TAE46 TAE47 TAE48 TAE49 TAE50 TAE51 TAE52 TAE53 TAE54 TAE55 TAE56 TAE57 TAE58 TAE59 TAE60 TAE61 TAE62 TAE63 TAE64 TAE65 TAE66 TAE67 TAE68 TAE69 TAE70 TAE71 TAE72 TAE73 TAE74 TAE75 TAE76 TAE77 TAE78 TAE79 TAE80 TAE81 TAE82 TAE83 TAE84 TAE85 TAE86 TAE87 TAE88 TAE89 TAE90 TAE91 TAE92 TAE93 TAE94 TAE95 TAE96 TAE97 TAE98 TAE99 TAE100 TAE101 TAE102 TAE103 TAE104 TAE105 TAE106 TAE107 TAE108 TAE109 TAE110 TAE111 TAE112 TAE113 TAE114 TAE115 TAE116 TAE117 TAE118 TAE119 TAE120 TAE121 TAE122 TAE123 TAE124 TAE125 TAE126 TAE127 TAE128 TAE129 TAE130 TAE131 TAE132 TAE133 TAE134 TAE135 TAE136 TAE137 TAE138 TAE139 TAE140 TAE141 TAE142 TAE143 TAE144 TAE145 TAE146 nA nR nN nD nC nF nQ nE nG nH nI nP nL nK nM nS nT nY nV nW nAtomLAC +draft_27903_00001 11.998999999999988 31.972829514950796 -0.29867762293541444 0.4155113329743907 5.238121234108093 12.526027399814044 0.9473684210526315 3.0029999999999992 370.50531428463063 0 2 2.8899999999999997 5 13 28 0 55 0 0 2.8689999999999993 8.231160999999997 94.06880000000001 1 4 0 1 0 0 0 1 3 0 0 0 0.24055774042299644 148 1410 49 51.16103548201785 2.046441419280714 15.864848613069716 12.625757315430802 0 5.807354922057604 89.05 1 0.5 0.16666666666666669 4.763321281219133 3.4982700604631765 1.788854381999832 10.5026299094428 19.49026564955579 6.724576475773662 5.026097724552823 5.282134177669156 0.25 1.2247448713915894 1.3374806099528442 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 9 0 0 0 5 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 18.367346938775512 6 2.926681783824641 0.9473684210526315 2764.06 0.68 495 18.035169427003233 11.633612260190132 12.585011773045865 10.149488997775286 8.661029577245216 7.037803533555306 5.448998176497305 4.477725996254479 15.442909195344576 10.164138645853262 9.756755699663726 8.71292877163475 7.378571738257875 5.966061009714068 4.505373625023585 3.4303084845752543 7.059531826190106 11.83632617998915 17.168297136929258 5.5376159567128855 9.299597804595058 13.625691872445785 3.870563228081136 0.5892556509887896 1.0850425217611719 0.23848394329714995 2.2046948600622183 0.23853546734577902 0.8461193040458629 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Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 TAE0 TAE1 TAE2 TAE3 TAE4 TAE5 TAE6 TAE7 TAE8 TAE9 TAE10 TAE11 TAE12 TAE13 TAE14 TAE15 TAE16 TAE17 TAE18 TAE19 TAE20 TAE21 TAE22 TAE23 TAE24 TAE25 TAE26 TAE27 TAE28 TAE29 TAE30 TAE31 TAE32 TAE33 TAE34 TAE35 TAE36 TAE37 TAE38 TAE39 TAE40 TAE41 TAE42 TAE43 TAE44 TAE45 TAE46 TAE47 TAE48 TAE49 TAE50 TAE51 TAE52 TAE53 TAE54 TAE55 TAE56 TAE57 TAE58 TAE59 TAE60 TAE61 TAE62 TAE63 TAE64 TAE65 TAE66 TAE67 TAE68 TAE69 TAE70 TAE71 TAE72 TAE73 TAE74 TAE75 TAE76 TAE77 TAE78 TAE79 TAE80 TAE81 TAE82 TAE83 TAE84 TAE85 TAE86 TAE87 TAE88 TAE89 TAE90 TAE91 TAE92 TAE93 TAE94 TAE95 TAE96 TAE97 TAE98 TAE99 TAE100 TAE101 TAE102 TAE103 TAE104 TAE105 TAE106 TAE107 TAE108 TAE109 TAE110 TAE111 TAE112 TAE113 TAE114 TAE115 TAE116 TAE117 TAE118 TAE119 TAE120 TAE121 TAE122 TAE123 TAE124 TAE125 TAE126 TAE127 TAE128 TAE129 TAE130 TAE131 TAE132 TAE133 TAE134 TAE135 TAE136 TAE137 TAE138 TAE139 TAE140 TAE141 TAE142 TAE143 TAE144 TAE145 TAE146 nA nR nN nD nC nF nQ nE nG nH nI nP nL nK nM nS nT nY nV nW nAtomLAC +draft_27903_00001 11.998999999999988 31.972829514950796 -0.29867762293541444 0.4155113329743907 5.238121234108093 12.526027399814044 0.9473684210526315 3.0029999999999992 370.50531428463063 0 2 2.8899999999999997 5 13 28 0 55 0 0 2.8689999999999993 8.231160999999997 94.06880000000001 1 4 0 1 0 0 0 1 3 0 0 0 0.24055774042299644 148 1410 49 51.16103548201785 2.046441419280714 15.864848613069716 12.625757315430802 0 5.807354922057604 89.05 1 0.5 0.16666666666666669 4.763321281219133 3.4982700604631765 1.788854381999832 10.5026299094428 19.49026564955579 6.724576475773662 5.026097724552823 5.282134177669156 0.25 1.2247448713915894 1.3374806099528442 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 9 0 0 0 5 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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1188.4169715264152 1167.4600488131784 1103.51255299668 1049.853015864033 25.548938071081892 23.664183954265127 24.438652989806073 21.664183954265127 20.664183954265127 0.19512699322621074 -0.09347328415093807 -1.954767213750777e-4 -0.003924188174311862 -8.665506545584211e-6 1 2 46.87269399999999 68.32930599999997 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22 diff --git a/processed_data/draft_27903/draft_27903_fingerprints_ecfp6_canonical_success.tsv b/processed_data/draft_27903/draft_27903_fingerprints_ecfp6_canonical_success.tsv new file mode 100644 index 0000000..6f000db --- /dev/null +++ b/processed_data/draft_27903/draft_27903_fingerprints_ecfp6_canonical_success.tsv @@ -0,0 +1,11 @@ +id bits.on +draft_27903_00001 1,15,26,60,75,86,89,104,134,146,159,197,214,222,236,245,254,285,288,292,325,347,381,400,414,453,474,492,499,508,566,586,606,609,610,626,666,676,692,698,703,712,746,752,757,772,782,783,815,820,851,923,948,949,951,952,964,1022 +draft_27903_00002 15,20,26,44,58,60,77,89,94,136,153,161,173,175,207,222,229,231,243,244,261,276,285,318,330,332,343,382,401,453,480,492,499,508,530,605,609,618,626,655,670,677,686,690,726,727,746,752,758,762,769,772,795,802,806,818,836,883,922,933,936,941,948,957,964,971,983,1009 +draft_27903_00003 20,62,94,107,153,196,207,225,231,269,283,329,390,399,454,508,531,556,626,662,707,727,755,778,781,826,948,994,1022 +draft_27903_00004 20,41,58,64,94,130,153,154,391,480,497,508,530,556,599,626,662,707,727,752,778,803,835,850,915,918,946,976 +draft_27903_00005 20,50,51,62,64,94,153,154,163,172,283,312,361,391,441,480,481,508,530,556,558,626,727,752,755,778,826,850,864,948,976,994 +draft_27903_00006 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +draft_27903_00007 20,57,62,84,96,138,142,153,183,207,267,280,283,292,308,320,347,370,390,429,430,465,497,508,530,540,542,544,556,600,625,626,640,662,700,718,727,734,748,755,763,778,779,781,826,831,833,877,911,918,919,921,932,948,954,955,987,994,1019 +draft_27903_00008 20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994 +draft_27903_00009 20,50,62,64,94,101,137,153,154,186,283,295,312,361,391,396,480,481,497,508,530,556,588,599,626,662,727,741,752,778,803,826,850,864,897,918,948,976,994 +draft_27903_00010 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994 diff --git a/processed_data/draft_27903/draft_27903_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/draft_27903/draft_27903_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 0000000..9b03951 --- /dev/null +++ b/processed_data/draft_27903/draft_27903_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,8 @@ +id bits.on +draft_27903_00001 15,26,49,60,85,86,89,109,127,134,146,197,204,222,236,245,254,274,285,297,304,310,343,347,348,381,400,424,472,477,499,508,566,586,589,601,606,609,626,632,689,703,739,741,772,787,801,804,820,841,851,879,910,923,948,964,969,1022 +draft_27903_00002 5,15,20,26,35,39,49,60,64,76,85,87,89,94,118,120,152,153,163,170,180,182,207,222,228,231,252,261,281,285,290,316,326,351,368,370,391,401,408,420,424,437,480,499,508,530,552,594,602,609,626,664,690,710,726,727,752,753,758,759,772,802,818,860,936,948,949,964,976,999,1009 +draft_27903_00005 20,50,51,62,64,94,153,154,163,172,283,312,361,391,441,480,481,508,530,556,558,626,727,752,755,778,826,850,864,948,976,994 +draft_27903_00007 20,57,62,84,96,138,142,153,183,207,267,283,292,308,320,347,370,390,429,430,444,465,497,508,530,540,542,544,556,600,625,626,640,662,700,718,727,734,748,755,763,778,779,781,826,831,833,877,911,918,919,921,932,948,954,955,987,994,1019 +draft_27903_00008 20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994 +draft_27903_00009 20,50,62,64,94,101,137,153,154,186,283,295,312,361,391,396,480,481,497,508,530,556,588,599,626,662,727,741,752,778,803,826,850,864,897,918,948,976,994 +draft_27903_00010 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994 diff --git a/processed_data/draft_27903/draft_27903_fingerprints_maccs_canonical_success.tsv b/processed_data/draft_27903/draft_27903_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 0000000..51e832f --- /dev/null +++ b/processed_data/draft_27903/draft_27903_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,11 @@ +id bits.on +draft_27903_00001 39,40,48,55,58,60,61,66,67,69,73,88,91,96,102,105,106,108,112,115,116,118,124,126,127,128,129,130,132,136,139,140,143,145,146,147,148,149,150,152,154,157,159,160,163,164,165 +draft_27903_00002 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 +draft_27903_00003 54,72,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 +draft_27903_00004 34,90,91,99,104,118,123,128,129,132,139,147,154,155,157,159,164 +draft_27903_00005 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_27903_00006 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_27903_00007 29,30,48,49,72,74,85,86,89,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +draft_27903_00008 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_27903_00009 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_27903_00010 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 diff --git a/processed_data/draft_27903/draft_27903_fingerprints_maccs_isomeric_success.tsv b/processed_data/draft_27903/draft_27903_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 0000000..0365ab6 --- /dev/null +++ b/processed_data/draft_27903/draft_27903_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,8 @@ +id bits.on +draft_27903_00001 39,40,48,55,58,60,61,66,67,69,73,88,91,96,102,105,106,108,112,115,116,118,124,126,127,128,129,130,132,136,139,140,143,145,146,147,148,149,150,152,154,157,159,160,163,164,165 +draft_27903_00002 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 +draft_27903_00005 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_27903_00007 29,30,48,49,72,74,85,86,89,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +draft_27903_00008 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_27903_00009 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_27903_00010 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 diff --git a/processed_data/draft_27903/draft_27903_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_27903/draft_27903_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 0000000..b48e055 --- /dev/null +++ b/processed_data/draft_27903/draft_27903_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,11 @@ +id bits.on +draft_27903_00001 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,409,421,433,444,459,460,536,580,583,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,861 +draft_27903_00002 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_27903_00003 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,689,690,693,697,699,705 +draft_27903_00004 10,11,12,19,20,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,491,517,536,557,580,583,600,618,638,641,680,681,685,689,690,693,697,699,705 +draft_27903_00005 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689 +draft_27903_00006 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +draft_27903_00007 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,421,426,441,444,453,457,536,541,567,568,572,580,583,615,638,640,660,663,664,680,681,685,689,690,693,697,699,705 +draft_27903_00008 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685 +draft_27903_00009 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +draft_27903_00010 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 diff --git a/processed_data/draft_27903/draft_27903_fingerprints_pubchem_isomeric_success.tsv b/processed_data/draft_27903/draft_27903_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 0000000..3bce5c9 --- /dev/null +++ b/processed_data/draft_27903/draft_27903_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,8 @@ +id bits.on +draft_27903_00001 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,409,421,433,444,459,460,536,580,583,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,861 +draft_27903_00002 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_27903_00005 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689 +draft_27903_00007 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,421,426,441,444,453,457,536,541,567,568,572,580,583,615,638,640,660,663,664,680,681,685,689,690,693,697,699,705 +draft_27903_00008 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685 +draft_27903_00009 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +draft_27903_00010 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 diff --git a/processed_data/draft_27903/draft_27903_gradient.tsv b/processed_data/draft_27903/draft_27903_gradient.tsv new file mode 100644 index 0000000..ada1ff8 --- /dev/null +++ b/processed_data/draft_27903/draft_27903_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 100 0 +1 0.28 90 10 +3 0.28 60 40 +18 0.28 0 100 diff --git a/processed_data/draft_27903/draft_27903_info.tsv b/processed_data/draft_27903/draft_27903_info.tsv new file mode 100644 index 0000000..7d47edf --- /dev/null +++ b/processed_data/draft_27903/draft_27903_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +draft_27903 Tsss Tsss diff --git a/processed_data/draft_27903/draft_27903_metadata.tsv b/processed_data/draft_27903/draft_27903_metadata.tsv new file mode 100644 index 0000000..67251ea --- /dev/null +++ b/processed_data/draft_27903/draft_27903_metadata.tsv @@ -0,0 +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 +draft_27903 Waters ACQUITY UPLC HSS T3 L1 150 40 1.8 40 0.28 428.57142857142856 100 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 diff --git a/processed_data/draft_27903/draft_27903_report_canonical.pdf b/processed_data/draft_27903/draft_27903_report_canonical.pdf new file mode 100644 index 0000000..88d8c40 Binary files /dev/null and b/processed_data/draft_27903/draft_27903_report_canonical.pdf differ diff --git a/processed_data/draft_27903/draft_27903_report_isomeric.pdf b/processed_data/draft_27903/draft_27903_report_isomeric.pdf new file mode 100644 index 0000000..26070dd Binary files /dev/null and b/processed_data/draft_27903/draft_27903_report_isomeric.pdf differ diff --git a/processed_data/draft_27903/draft_27903_rtdata_canonical_success.tsv b/processed_data/draft_27903/draft_27903_rtdata_canonical_success.tsv new file mode 100644 index 0000000..4da41fc --- /dev/null +++ b/processed_data/draft_27903/draft_27903_rtdata_canonical_success.tsv @@ -0,0 +1,11 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +draft_27903_00001 3?-hydroxy-5?-androstan-17-one 3-sulfate C19H30O5S 1 CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OS(=O)(=O)O InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23) ZMITXKRGXGRMKS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Sulfated steroids (CHEMONTID:0001692) NA (NA) NA (NA) +draft_27903_00002 cholic acid C24H40O5 1 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) BHQCQFFYRZLCQQ-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) Hydroxy bile acids, alcohols and derivatives (CHEMONTID:0002194) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +draft_27903_00003 2-hydroxymyristic acid C14H28O3 0.92 CCCCCCCCCCCCC(C(=O)O)O InChI=1S/C14H28O3/c1-2-3-4-5-6-7-8-9-10-11-12-13(15)14(16)17/h13,15H,2-12H2,1H3,(H,16,17) JYZJYKOZGGEXSX-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +draft_27903_00004 undecylenic acid C11H20O2 1 C=CCCCCCCCCC(=O)O InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13) FRPZMMHWLSIFAZ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +draft_27903_00005 cis-5-dodecenoic acid C12H22O2 1 CCCCCCC=CCCCC(=O)O InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14) IJBFSOLHRKELLR-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +draft_27903_00006 lauric acid C12H24O2 1 CCCCCCCCCCCC(=O)O InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) POULHZVOKOAJMA-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +draft_27903_00007 LPC(16:0/0:0) C24H50NO7P 1.35 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 Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Lysophosphatidylcholines (CHEMONTID:0001413) 1-acyl-sn-glycero-3-phosphocholines (CHEMONTID:0001638) +draft_27903_00008 arachidonic acid C20H32O2 2 CCCCCC=CCC=CCC=CCC=CCCCC(=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22) YZXBAPSDXZZRGB-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +draft_27903_00009 linoleic acid C18H32O2 2 CCCCCC=CCC=CCCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20) OYHQOLUKZRVURQ-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) +draft_27903_00010 cis-13-docosenoic acid C22H42O2 4 CCCCCCCCC=CCCCCCCCCCCCC(=O)O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24) DPUOLQHDNGRHBS-UHFFFAOYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Very long-chain fatty acids (CHEMONTID:0002950) NA (NA) diff --git a/processed_data/draft_27903/draft_27903_rtdata_isomeric_failed.tsv b/processed_data/draft_27903/draft_27903_rtdata_isomeric_failed.tsv new file mode 100644 index 0000000..ccb0bb0 --- /dev/null +++ b/processed_data/draft_27903/draft_27903_rtdata_isomeric_failed.tsv @@ -0,0 +1,4 @@ +id name formula rt smiles.std status inchi.std inchikey.std +draft_27903_00003 2-hydroxymyristic acid C14H28O3 0.92 missing SMILES +draft_27903_00004 undecylenic acid C11H20O2 1 missing SMILES +draft_27903_00006 lauric acid C12H24O2 1 missing SMILES diff --git a/processed_data/draft_27903/draft_27903_rtdata_isomeric_success.tsv b/processed_data/draft_27903/draft_27903_rtdata_isomeric_success.tsv new file mode 100644 index 0000000..6c9a870 --- /dev/null +++ b/processed_data/draft_27903/draft_27903_rtdata_isomeric_success.tsv @@ -0,0 +1,8 @@ +id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfire.superclass classyfire.class classyfire.subclass classyfire.level5 classyfire.level6 comment +draft_27903_00001 3?-hydroxy-5?-androstan-17-one 3-sulfate C19H30O5S 1 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,18-,19-/m0/s1 ZMITXKRGXGRMKS-HLUDHZFRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Sulfated steroids (CHEMONTID:0001692) NA (NA) NA (NA) +draft_27903_00002 cholic acid C24H40O5 1 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 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 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) Trihydroxy bile acids, alcohols and derivatives (CHEMONTID:0001104) +draft_27903_00005 cis-5-dodecenoic acid C12H22O2 1 CCCCCC/C=C\CCCC(=O)O InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h7-8H,2-6,9-11H2,1H3,(H,13,14)/b8-7- IJBFSOLHRKELLR-FPLPWBNLSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Medium-chain fatty acids (CHEMONTID:0003086) NA (NA) +draft_27903_00007 LPC(16:0/0:0) C24H50NO7P 1.35 CCCCCCCCCCCCCCCC(=O)OC[C@H](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/t23-/m1/s1 ASWBNKHCZGQVJV-HSZRJFAPSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Glycerophospholipids (CHEMONTID:0000256) Glycerophosphocholines (CHEMONTID:0002213) Lysophosphatidylcholines (CHEMONTID:0001413) 1-acyl-sn-glycero-3-phosphocholines (CHEMONTID:0001638) +draft_27903_00008 arachidonic acid C20H32O2 2 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15- YZXBAPSDXZZRGB-DOFZRALJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Long-chain fatty acids (CHEMONTID:0002949) NA (NA) +draft_27903_00009 linoleic acid C18H32O2 2 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- OYHQOLUKZRVURQ-HZJYTTRNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Lineolic acids and derivatives (CHEMONTID:0000504) NA (NA) NA (NA) +draft_27903_00010 cis-13-docosenoic acid C22H42O2 4 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9- DPUOLQHDNGRHBS-KTKRTIGZSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Fatty Acyls (CHEMONTID:0003909) Fatty acids and conjugates (CHEMONTID:0000262) Very long-chain fatty acids (CHEMONTID:0002950) NA (NA) diff --git a/processed_data/studies.tsv b/processed_data/studies.tsv index 314bd34..2280917 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -1,390 +1,391 @@ -id name url pmid source method.type comment missing information authors -0001 FEM_short https://doi.org/10.1007/s11306-014-0638-x PredRet RP guard column P. Arapitsas, G. Speri, A. Angeli, D. Perenzoni, Fulvio Mattivi -0002 FEM_long https://doi.org/10.1007/s11306-011-0298-z PredRet RP G. Theodoridis, H. Gika, P. Franceschi, L. Caputi, P. Arapitsas, M. Scholz, D. Masuero, R. Wehrens, U. Vrhovsek, F. Mattivi -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. -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 -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 -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. -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 -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. -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. -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. -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. -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 -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.2021.129758 PredRet RP Low et al. -0051 CS17 https://doi.org/10.1016/j.foodchem.2021.129759 PredRet RP Low et al. -0052 CS14 https://doi.org/10.1016/j.foodchem.2021.129760 PredRet RP Low et al. -0053 CS20 https://doi.org/10.1016/j.foodchem.2021.129761 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. -0057 CS5 https://doi.org/10.1016/j.foodchem.2021.129758 PredRet RP Low et al. -0058 CS18 https://doi.org/10.1016/j.foodchem.2021.129759 PredRet RP column name not specific Low et al. -0059 CS19 https://doi.org/10.1016/j.foodchem.2021.129760 PredRet RP column name not specific Low et al. -0060 CS22 https://doi.org/10.1016/j.foodchem.2021.129761 PredRet RP Low et al. -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 -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 -0072 RP8 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 -0073 RP9 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 -0074 RP10 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 -0075 RP11 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 -0076 RP12 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 -0077 RP13 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 -0078 RP14 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 -0079 RP15 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 -0080 RP16 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 -0081 RP17 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 -0082 RP18 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 -0083 RP19 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 -0084 RP20 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 -0085 RP21 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 -0086 RP22 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 -0087 RP23 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 -0088 RP24 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 -0089 RP25 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 -0090 RP26 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 -0091 RP27 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 -0092 RP28 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 -0093 RP29 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 -0094 RP30 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 -0095 RP31 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 -0096 RP32 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 -0097 RP33 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 -0098 RP34 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 -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 -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 -0106 HILIC4 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 -0107 HILIC5 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 -0108 HILIC6 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 -0109 HILIC7 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 -0110 HILIC8 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 -0111 HILIC9 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 -0112 HILIC10 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 -0113 HILIC11 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 -0114 HILIC12 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 -0115 HILIC13 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 -0116 HILIC14 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 -0117 HILIC15 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 -0118 HILIC16 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 -0119 HILIC17 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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -0163 HILIC4 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 238 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0164 HILIC5 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 -0165 HILIC6 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 -0166 HILIC7 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 -0167 HILIC8 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 -0168 HILIC9 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 255 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0169 HILIC10 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 -0170 HILIC11 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 240 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0171 HILIC12 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 -0172 HILIC13 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 -0173 HILIC14 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 -0174 HILIC15 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 -0175 HILIC16 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 -0176 HILIC17 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 -0177 HILIC18 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 -0178 HILIC19 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 -0179 RP Geneva DB maXisQTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0180 RP Geneva DB maXisQTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0181 RP VION QTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP sometimes two RTs; removed 12 entries with no retention times J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0182 RP VION QTOF new https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP sometimes two RTs; removed 3 entries with no retention times J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0183 aHILIC Geneva DB maXisQTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0184 aHILIC Geneva DB maXisQTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0185 zHILIC Geneva DB VION QTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0186 SMRT_METLIN https://doi.org/10.1038/s41467-019-13680-7 31862874 Publication - Domingo-Almenara RP temperature Xavier Domingo-Almenara, Carlos Guijas, Elizabeth Billings, J. Rafael Montenegro-Burke, Winnie Uritboonthai, Aries E. Aisporna, Emily Chen, H. Paul Benton, Gary Siuzdak -0187 Standard_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0188 Standard_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0189 flow0.2_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0190 flow0.2_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0191 flow0.25_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0192 flow0.25_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0193 flow0.35_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0194 flow0.35_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0195 flow0.4_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0196 flow0.4_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0197 temp37.5_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0198 temp37.5_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0199 temp39_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0200 temp39_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0201 temp41_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -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 -0206 RP_PSB_HF PredRet RP gradient, temperatur, flow rate -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 -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 -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 -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 -0225 AjsTestF PredRet HILIC temperature, flow rate -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 -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 -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 -0237 MSMS_neg_30_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0238 MSMS_pos_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0239 MSMS_neg_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0240 MSMS_pos_50_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -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 -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 -0255 MSMS_neg_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0256 MSMS_pos_50_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0257 MSMS_neg_50_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -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 -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 -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 -0269 Kruve Lab_4 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0270 Kruve Lab_5 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -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 -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 -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 -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 -0297 reserved for Kruve Lab -0298 reserved for Kruve Lab -0299 reserved for Kruve Lab -0300 reserved for Kruve Lab -0301 reserved for Kruve Lab -0302 reserved for Kruve Lab -0303 reserved for Kruve Lab -0304 reserved for Kruve Lab -0305 reserved for Kruve Lab -0306 reserved for Kruve Lab -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 -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 -0345 MSMS_neg_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0346 MSMS_pos_50_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0347 MSMS_neg_50_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0348 CCS_pos_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0349 CCS_neg_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0350 MSMS_pos_30_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0351 MSMS_neg_30_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0352 MSMS_pos_40_MeOH_HSS C18 Dataset - BGC RP removed 44 entries with no retention times E.-M. Harrieder, M. Witting -0353 MSMS_neg_40_MeOH_HSS C18 Dataset - BGC RP removed 15 entries with no retention times E.-M. Harrieder, M. Witting -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 -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 -0366 JB_MM09 Dataset - Buescher HILIC J. Büscher -0367 JB_MM11 Dataset - Buescher HILIC J. Büscher -0368 JB_MM13 Dataset - Buescher HILIC J. Büscher -0369 JB_MM15 Dataset - Buescher HILIC J. Büscher -0370 JB_MM18 Dataset - Buescher HILIC J. Büscher -0371 JB_MM20 Dataset - Buescher HILIC J. Büscher -0372 JB_1 Dataset - Buescher HILIC J. Büscher -0373 JB_2 Dataset - Buescher HILIC J. Büscher -0374 JB_3 Dataset - Buescher HILIC J. Büscher -0375 JB_4 Dataset - Buescher HILIC J. Büscher -0376 JB_5 Dataset - Buescher HILIC J. Büscher -0377 JB_6 Dataset - Buescher HILIC J. Büscher -0378 JB_7 Dataset - Buescher HILIC J. Büscher -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 -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 -0390 reserved for Robin Schmid -0391 reserved for Robin Schmid +id name url pmid source method.type comment missing information authors mail +0001 FEM_short https://doi.org/10.1007/s11306-014-0638-x PredRet RP guard column P. Arapitsas, G. Speri, A. Angeli, D. Perenzoni, Fulvio Mattivi +0002 FEM_long https://doi.org/10.1007/s11306-011-0298-z PredRet RP G. Theodoridis, H. Gika, P. Franceschi, L. Caputi, P. Arapitsas, M. Scholz, D. Masuero, R. Wehrens, U. Vrhovsek, F. Mattivi +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. +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 +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 +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. +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 +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. +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. +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. +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. +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 +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.2021.129758 PredRet RP Low et al. +0051 CS17 https://doi.org/10.1016/j.foodchem.2021.129759 PredRet RP Low et al. +0052 CS14 https://doi.org/10.1016/j.foodchem.2021.129760 PredRet RP Low et al. +0053 CS20 https://doi.org/10.1016/j.foodchem.2021.129761 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. +0057 CS5 https://doi.org/10.1016/j.foodchem.2021.129758 PredRet RP Low et al. +0058 CS18 https://doi.org/10.1016/j.foodchem.2021.129759 PredRet RP column name not specific Low et al. +0059 CS19 https://doi.org/10.1016/j.foodchem.2021.129760 PredRet RP column name not specific Low et al. +0060 CS22 https://doi.org/10.1016/j.foodchem.2021.129761 PredRet RP Low et al. +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 +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 +0072 RP8 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 +0073 RP9 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 +0074 RP10 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 +0075 RP11 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 +0076 RP12 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 +0077 RP13 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 +0078 RP14 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 +0079 RP15 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 +0080 RP16 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 +0081 RP17 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 +0082 RP18 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 +0083 RP19 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 +0084 RP20 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 +0085 RP21 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 +0086 RP22 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 +0087 RP23 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 +0088 RP24 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 +0089 RP25 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 +0090 RP26 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 +0091 RP27 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 +0092 RP28 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 +0093 RP29 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 +0094 RP30 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 +0095 RP31 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 +0096 RP32 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 +0097 RP33 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 +0098 RP34 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 +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 +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 +0106 HILIC4 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 +0107 HILIC5 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 +0108 HILIC6 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 +0109 HILIC7 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 +0110 HILIC8 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 +0111 HILIC9 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 +0112 HILIC10 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 +0113 HILIC11 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 +0114 HILIC12 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 +0115 HILIC13 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 +0116 HILIC14 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 +0117 HILIC15 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 +0118 HILIC16 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 +0119 HILIC17 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 +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 +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 +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 +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 +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 +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 +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 +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 +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 +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 +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 +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 +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 +0163 HILIC4 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 238 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0164 HILIC5 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 +0165 HILIC6 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 +0166 HILIC7 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 +0167 HILIC8 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 +0168 HILIC9 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 255 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0169 HILIC10 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 +0170 HILIC11 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 240 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0171 HILIC12 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 +0172 HILIC13 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 +0173 HILIC14 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 +0174 HILIC15 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 +0175 HILIC16 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 +0176 HILIC17 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 +0177 HILIC18 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 +0178 HILIC19 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 +0179 RP Geneva DB maXisQTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0180 RP Geneva DB maXisQTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0181 RP VION QTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP sometimes two RTs; removed 12 entries with no retention times J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0182 RP VION QTOF new https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP sometimes two RTs; removed 3 entries with no retention times J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0183 aHILIC Geneva DB maXisQTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0184 aHILIC Geneva DB maXisQTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0185 zHILIC Geneva DB VION QTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0186 SMRT_METLIN https://doi.org/10.1038/s41467-019-13680-7 31862874 Publication - Domingo-Almenara RP temperature Xavier Domingo-Almenara, Carlos Guijas, Elizabeth Billings, J. Rafael Montenegro-Burke, Winnie Uritboonthai, Aries E. Aisporna, Emily Chen, H. Paul Benton, Gary Siuzdak +0187 Standard_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0188 Standard_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0189 flow0.2_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0190 flow0.2_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0191 flow0.25_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0192 flow0.25_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0193 flow0.35_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0194 flow0.35_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0195 flow0.4_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0196 flow0.4_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0197 temp37.5_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0198 temp37.5_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0199 temp39_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0200 temp39_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0201 temp41_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +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 +0206 RP_PSB_HF PredRet RP gradient, temperatur, flow rate +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 +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 +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 +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 +0225 AjsTestF PredRet HILIC temperature, flow rate +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 +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 +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 +0237 MSMS_neg_30_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +0238 MSMS_pos_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +0239 MSMS_neg_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +0240 MSMS_pos_50_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +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 +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 +0255 MSMS_neg_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0256 MSMS_pos_50_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0257 MSMS_neg_50_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +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 +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 +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 +0269 Kruve Lab_4 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0270 Kruve Lab_5 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +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 +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 +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 +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 +0297 reserved for Kruve Lab +0298 reserved for Kruve Lab +0299 reserved for Kruve Lab +0300 reserved for Kruve Lab +0301 reserved for Kruve Lab +0302 reserved for Kruve Lab +0303 reserved for Kruve Lab +0304 reserved for Kruve Lab +0305 reserved for Kruve Lab +0306 reserved for Kruve Lab +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 +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 +0345 MSMS_neg_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0346 MSMS_pos_50_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0347 MSMS_neg_50_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0348 CCS_pos_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0349 CCS_neg_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0350 MSMS_pos_30_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0351 MSMS_neg_30_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0352 MSMS_pos_40_MeOH_HSS C18 Dataset - BGC RP removed 44 entries with no retention times E.-M. Harrieder, M. Witting +0353 MSMS_neg_40_MeOH_HSS C18 Dataset - BGC RP removed 15 entries with no retention times E.-M. Harrieder, M. Witting +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 +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 +0366 JB_MM09 Dataset - Buescher HILIC J. Büscher +0367 JB_MM11 Dataset - Buescher HILIC J. Büscher +0368 JB_MM13 Dataset - Buescher HILIC J. Büscher +0369 JB_MM15 Dataset - Buescher HILIC J. Büscher +0370 JB_MM18 Dataset - Buescher HILIC J. Büscher +0371 JB_MM20 Dataset - Buescher HILIC J. Büscher +0372 JB_1 Dataset - Buescher HILIC J. Büscher +0373 JB_2 Dataset - Buescher HILIC J. Büscher +0374 JB_3 Dataset - Buescher HILIC J. Büscher +0375 JB_4 Dataset - Buescher HILIC J. Büscher +0376 JB_5 Dataset - Buescher HILIC J. Büscher +0377 JB_6 Dataset - Buescher HILIC J. Büscher +0378 JB_7 Dataset - Buescher HILIC J. Büscher +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 +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 +0390 reserved for Robin Schmid +0391 reserved for Robin Schmid +draft_27903 Tsss Tsss diff --git a/raw_data/draft_27903/draft_27903_gradient.tsv b/raw_data/draft_27903/draft_27903_gradient.tsv new file mode 100644 index 0000000..ada1ff8 --- /dev/null +++ b/raw_data/draft_27903/draft_27903_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 100 0 +1 0.28 90 10 +3 0.28 60 40 +18 0.28 0 100 diff --git a/raw_data/draft_27903/draft_27903_info.tsv b/raw_data/draft_27903/draft_27903_info.tsv new file mode 100644 index 0000000..7d47edf --- /dev/null +++ b/raw_data/draft_27903/draft_27903_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +draft_27903 Tsss Tsss diff --git a/raw_data/draft_27903/draft_27903_metadata.tsv b/raw_data/draft_27903/draft_27903_metadata.tsv new file mode 100644 index 0000000..02f02ee --- /dev/null +++ b/raw_data/draft_27903/draft_27903_metadata.tsv @@ -0,0 +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 +draft_27903 Waters ACQUITY UPLC HSS T3 L1 150.0 40.0 1.8 40.0 0.28 100 0 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 0 0 0 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 0.0 100.0 0 0 diff --git a/raw_data/draft_27903/draft_27903_metadata.yaml b/raw_data/draft_27903/draft_27903_metadata.yaml new file mode 100644 index 0000000..8438533 --- /dev/null +++ b/raw_data/draft_27903/draft_27903_metadata.yaml @@ -0,0 +1,16 @@ +column: + name: Waters ACQUITY UPLC HSS T3 + id: 40 + temperature: 40 + flowrate: 0.28 + usp.code: L1 + length: 150 + particle.size: '1.8' +eluent: + A: + h2o: 100 + meoh: 0 + B: + h2o: 0 + meoh: 100 +id: draft_27903 diff --git a/raw_data/draft_27903/draft_27903_rtdata.tsv b/raw_data/draft_27903/draft_27903_rtdata.tsv new file mode 100644 index 0000000..54c875a --- /dev/null +++ b/raw_data/draft_27903/draft_27903_rtdata.tsv @@ -0,0 +1,11 @@ +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 +draft_27903_00001 3?-hydroxy-5?-androstan-17-one 3-sulfate C19H30O5S 1.0 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OS(=O)(=O)O +draft_27903_00002 cholic acid C24H40O5 1.0 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 +draft_27903_00003 2-hydroxymyristic acid C14H28O3 0.92 CCCCCCCCCCCCC(C(=O)O)O +draft_27903_00004 undecylenic acid C11H20O2 1.0 C=CCCCCCCCCC(=O)O +draft_27903_00005 cis-5-dodecenoic acid C12H22O2 1.0 CCCCCC/C=C\CCCC(=O)O CCCCCCC=CCCCC(=O)O +draft_27903_00006 lauric acid C12H24O2 1.0 CCCCCCCCCCCC(=O)O +draft_27903_00007 LPC(16:0/0:0) C24H50NO7P 1.35 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O +draft_27903_00008 arachidonic acid C20H32O2 2.0 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O CCCCCC=CCC=CCC=CCC=CCCCC(=O)O +draft_27903_00009 linoleic acid C18H32O2 2.0 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O CCCCCC=CCC=CCCCCCCCC(=O)O +draft_27903_00010 cis-13-docosenoic acid C22H42O2 4.0 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O CCCCCCCCC=CCCCCCCCCCCCC(=O)O diff --git a/raw_data/studies.tsv b/raw_data/studies.tsv index fcc7e0e..2dc98a2 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -1,390 +1,391 @@ -id name url pmid source method.type comment missing information authors -0001 FEM_short https://doi.org/10.1007/s11306-014-0638-x PredRet RP guard column P. Arapitsas, G. Speri, A. Angeli, D. Perenzoni, Fulvio Mattivi -0002 FEM_long https://doi.org/10.1007/s11306-011-0298-z PredRet RP G. Theodoridis, H. Gika, P. Franceschi, L. Caputi, P. Arapitsas, M. Scholz, D. Masuero, R. Wehrens, U. Vrhovsek, F. Mattivi -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. -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 -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 -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. -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 -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. -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. -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. -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. -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 -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.2021.129758 PredRet RP Low et al. -0051 CS17 https://doi.org/10.1016/j.foodchem.2021.129759 PredRet RP Low et al. -0052 CS14 https://doi.org/10.1016/j.foodchem.2021.129760 PredRet RP Low et al. -0053 CS20 https://doi.org/10.1016/j.foodchem.2021.129761 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. -0057 CS5 https://doi.org/10.1016/j.foodchem.2021.129758 PredRet RP Low et al. -0058 CS18 https://doi.org/10.1016/j.foodchem.2021.129759 PredRet RP column name not specific Low et al. -0059 CS19 https://doi.org/10.1016/j.foodchem.2021.129760 PredRet RP column name not specific Low et al. -0060 CS22 https://doi.org/10.1016/j.foodchem.2021.129761 PredRet RP Low et al. -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 -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 -0072 RP8 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 -0073 RP9 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 -0074 RP10 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 -0075 RP11 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 -0076 RP12 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 -0077 RP13 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 -0078 RP14 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 -0079 RP15 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 -0080 RP16 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 -0081 RP17 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 -0082 RP18 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 -0083 RP19 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 -0084 RP20 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 -0085 RP21 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 -0086 RP22 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 -0087 RP23 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 -0088 RP24 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 -0089 RP25 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 -0090 RP26 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 -0091 RP27 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 -0092 RP28 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 -0093 RP29 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 -0094 RP30 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 -0095 RP31 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 -0096 RP32 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 -0097 RP33 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 -0098 RP34 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 -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 -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 -0106 HILIC4 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 -0107 HILIC5 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 -0108 HILIC6 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 -0109 HILIC7 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 -0110 HILIC8 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 -0111 HILIC9 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 -0112 HILIC10 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 -0113 HILIC11 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 -0114 HILIC12 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 -0115 HILIC13 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 -0116 HILIC14 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 -0117 HILIC15 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 -0118 HILIC16 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 -0119 HILIC17 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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -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 -0163 HILIC4 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 238 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0164 HILIC5 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 -0165 HILIC6 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 -0166 HILIC7 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 -0167 HILIC8 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 -0168 HILIC9 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 255 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0169 HILIC10 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 -0170 HILIC11 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 240 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0171 HILIC12 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 -0172 HILIC13 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 -0173 HILIC14 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 -0174 HILIC15 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 -0175 HILIC16 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 -0176 HILIC17 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 -0177 HILIC18 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 -0178 HILIC19 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 -0179 RP Geneva DB maXisQTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0180 RP Geneva DB maXisQTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0181 RP VION QTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP sometimes two RTs; removed 12 entries with no retention times J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0182 RP VION QTOF new https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP sometimes two RTs; removed 3 entries with no retention times J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0183 aHILIC Geneva DB maXisQTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0184 aHILIC Geneva DB maXisQTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0185 zHILIC Geneva DB VION QTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz -0186 SMRT_METLIN https://doi.org/10.1038/s41467-019-13680-7 31862874 Publication - Domingo-Almenara RP temperature Xavier Domingo-Almenara, Carlos Guijas, Elizabeth Billings, J. Rafael Montenegro-Burke, Winnie Uritboonthai, Aries E. Aisporna, Emily Chen, H. Paul Benton, Gary Siuzdak -0187 Standard_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0188 Standard_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0189 flow0.2_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0190 flow0.2_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0191 flow0.25_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0192 flow0.25_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0193 flow0.35_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0194 flow0.35_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0195 flow0.4_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0196 flow0.4_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0197 temp37.5_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0198 temp37.5_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0199 temp39_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0200 temp39_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0201 temp41_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -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 -0206 RP_PSB_HF PredRet RP gradient, temperatur, flow rate -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 -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 -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 -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 -0225 AjsTestF PredRet HILIC temperature, flow rate -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 -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 -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 -0237 MSMS_neg_30_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0238 MSMS_pos_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0239 MSMS_neg_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0240 MSMS_pos_50_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -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 -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 -0255 MSMS_neg_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0256 MSMS_pos_50_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0257 MSMS_neg_50_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -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 -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 -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 -0269 Kruve Lab_4 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0270 Kruve Lab_5 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -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 -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 -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 -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 -0297 reserved for Kruve Lab -0298 reserved for Kruve Lab -0299 reserved for Kruve Lab -0300 reserved for Kruve Lab -0301 reserved for Kruve Lab -0302 reserved for Kruve Lab -0303 reserved for Kruve Lab -0304 reserved for Kruve Lab -0305 reserved for Kruve Lab -0306 reserved for Kruve Lab -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 -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 -0345 MSMS_neg_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0346 MSMS_pos_50_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0347 MSMS_neg_50_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0348 CCS_pos_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0349 CCS_neg_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0350 MSMS_pos_30_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0351 MSMS_neg_30_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0352 MSMS_pos_40_MeOH_HSS C18 Dataset - BGC RP removed 44 entries with no retention times E.-M. Harrieder, M. Witting -0353 MSMS_neg_40_MeOH_HSS C18 Dataset - BGC RP removed 15 entries with no retention times E.-M. Harrieder, M. Witting -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 -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 -0366 JB_MM09 Dataset - Buescher HILIC J. Büscher -0367 JB_MM11 Dataset - Buescher HILIC J. Büscher -0368 JB_MM13 Dataset - Buescher HILIC J. Büscher -0369 JB_MM15 Dataset - Buescher HILIC J. Büscher -0370 JB_MM18 Dataset - Buescher HILIC J. Büscher -0371 JB_MM20 Dataset - Buescher HILIC J. Büscher -0372 JB_1 Dataset - Buescher HILIC J. Büscher -0373 JB_2 Dataset - Buescher HILIC J. Büscher -0374 JB_3 Dataset - Buescher HILIC J. Büscher -0375 JB_4 Dataset - Buescher HILIC J. Büscher -0376 JB_5 Dataset - Buescher HILIC J. Büscher -0377 JB_6 Dataset - Buescher HILIC J. Büscher -0378 JB_7 Dataset - Buescher HILIC J. Büscher -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 -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 -0390 Brungs_NIH MZmine RP C. Brungs, R. Schmid, T. Pluskal -0391 Brungs_MCE MZmine RP C. Brungs, R. Schmid, T. Pluskal +id name url pmid source method.type comment missing information authors mail +0001 FEM_short https://doi.org/10.1007/s11306-014-0638-x PredRet RP guard column P. Arapitsas, G. Speri, A. Angeli, D. Perenzoni, Fulvio Mattivi +0002 FEM_long https://doi.org/10.1007/s11306-011-0298-z PredRet RP G. Theodoridis, H. Gika, P. Franceschi, L. Caputi, P. Arapitsas, M. Scholz, D. Masuero, R. Wehrens, U. Vrhovsek, F. Mattivi +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. +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 +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 +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. +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 +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. +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. +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. +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. +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 +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.2021.129758 PredRet RP Low et al. +0051 CS17 https://doi.org/10.1016/j.foodchem.2021.129759 PredRet RP Low et al. +0052 CS14 https://doi.org/10.1016/j.foodchem.2021.129760 PredRet RP Low et al. +0053 CS20 https://doi.org/10.1016/j.foodchem.2021.129761 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. +0057 CS5 https://doi.org/10.1016/j.foodchem.2021.129758 PredRet RP Low et al. +0058 CS18 https://doi.org/10.1016/j.foodchem.2021.129759 PredRet RP column name not specific Low et al. +0059 CS19 https://doi.org/10.1016/j.foodchem.2021.129760 PredRet RP column name not specific Low et al. +0060 CS22 https://doi.org/10.1016/j.foodchem.2021.129761 PredRet RP Low et al. +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 +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 +0072 RP8 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 +0073 RP9 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 +0074 RP10 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 +0075 RP11 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 +0076 RP12 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 +0077 RP13 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 +0078 RP14 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 +0079 RP15 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 +0080 RP16 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 +0081 RP17 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 +0082 RP18 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 +0083 RP19 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 +0084 RP20 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 +0085 RP21 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 +0086 RP22 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 +0087 RP23 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 +0088 RP24 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 +0089 RP25 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 +0090 RP26 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 +0091 RP27 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 +0092 RP28 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 +0093 RP29 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 +0094 RP30 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 +0095 RP31 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 +0096 RP32 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 +0097 RP33 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 +0098 RP34 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 +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 +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 +0106 HILIC4 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 +0107 HILIC5 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 +0108 HILIC6 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 +0109 HILIC7 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 +0110 HILIC8 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 +0111 HILIC9 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 +0112 HILIC10 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 +0113 HILIC11 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 +0114 HILIC12 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 +0115 HILIC13 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 +0116 HILIC14 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 +0117 HILIC15 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 +0118 HILIC16 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 +0119 HILIC17 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 +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 +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 +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 +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 +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 +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 +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 +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 +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 +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 +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 +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 +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 +0163 HILIC4 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 238 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0164 HILIC5 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 +0165 HILIC6 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 +0166 HILIC7 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 +0167 HILIC8 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 +0168 HILIC9 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 255 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0169 HILIC10 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 +0170 HILIC11 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC removed 240 entries with no retention times temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0171 HILIC12 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 +0172 HILIC13 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 +0173 HILIC14 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 +0174 HILIC15 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 +0175 HILIC16 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 +0176 HILIC17 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 +0177 HILIC18 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 +0178 HILIC19 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 +0179 RP Geneva DB maXisQTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0180 RP Geneva DB maXisQTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0181 RP VION QTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP sometimes two RTs; removed 12 entries with no retention times J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0182 RP VION QTOF new https://doi.org/10.1016/j.chroma.2019.01.023 Publication - Pezzatti RP sometimes two RTs; removed 3 entries with no retention times J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0183 aHILIC Geneva DB maXisQTOF pos https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0184 aHILIC Geneva DB maXisQTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0185 zHILIC Geneva DB VION QTOF neg https://doi.org/10.1016/j.chroma.2019.01.023 30685186 Publication - Pezzatti HILIC J. Pezzatti, V. González-Ruiz, S. Codesido, Y. Gagnebin, A. Joshi, D. Guillarme, J. Schappler, D. Picard, J. Boccard, S. Rudaz +0186 SMRT_METLIN https://doi.org/10.1038/s41467-019-13680-7 31862874 Publication - Domingo-Almenara RP temperature Xavier Domingo-Almenara, Carlos Guijas, Elizabeth Billings, J. Rafael Montenegro-Burke, Winnie Uritboonthai, Aries E. Aisporna, Emily Chen, H. Paul Benton, Gary Siuzdak +0187 Standard_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0188 Standard_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0189 flow0.2_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0190 flow0.2_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0191 flow0.25_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0192 flow0.25_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0193 flow0.35_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0194 flow0.35_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0195 flow0.4_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0196 flow0.4_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0197 temp37.5_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0198 temp37.5_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0199 temp39_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0200 temp39_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +0201 temp41_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting +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 +0206 RP_PSB_HF PredRet RP gradient, temperatur, flow rate +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 +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 +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 +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 +0225 AjsTestF PredRet HILIC temperature, flow rate +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 +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 +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 +0237 MSMS_neg_30_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +0238 MSMS_pos_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +0239 MSMS_neg_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +0240 MSMS_pos_50_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting +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 +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 +0255 MSMS_neg_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0256 MSMS_pos_50_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0257 MSMS_neg_50_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +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 +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 +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 +0269 Kruve Lab_4 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +0270 Kruve Lab_5 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve +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 +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 +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 +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 +0297 reserved for Kruve Lab +0298 reserved for Kruve Lab +0299 reserved for Kruve Lab +0300 reserved for Kruve Lab +0301 reserved for Kruve Lab +0302 reserved for Kruve Lab +0303 reserved for Kruve Lab +0304 reserved for Kruve Lab +0305 reserved for Kruve Lab +0306 reserved for Kruve Lab +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 +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 +0345 MSMS_neg_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0346 MSMS_pos_50_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0347 MSMS_neg_50_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0348 CCS_pos_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0349 CCS_neg_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0350 MSMS_pos_30_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0351 MSMS_neg_30_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting +0352 MSMS_pos_40_MeOH_HSS C18 Dataset - BGC RP removed 44 entries with no retention times E.-M. Harrieder, M. Witting +0353 MSMS_neg_40_MeOH_HSS C18 Dataset - BGC RP removed 15 entries with no retention times E.-M. Harrieder, M. Witting +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 +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 +0366 JB_MM09 Dataset - Buescher HILIC J. Büscher +0367 JB_MM11 Dataset - Buescher HILIC J. Büscher +0368 JB_MM13 Dataset - Buescher HILIC J. Büscher +0369 JB_MM15 Dataset - Buescher HILIC J. Büscher +0370 JB_MM18 Dataset - Buescher HILIC J. Büscher +0371 JB_MM20 Dataset - Buescher HILIC J. Büscher +0372 JB_1 Dataset - Buescher HILIC J. Büscher +0373 JB_2 Dataset - Buescher HILIC J. Büscher +0374 JB_3 Dataset - Buescher HILIC J. Büscher +0375 JB_4 Dataset - Buescher HILIC J. Büscher +0376 JB_5 Dataset - Buescher HILIC J. Büscher +0377 JB_6 Dataset - Buescher HILIC J. Büscher +0378 JB_7 Dataset - Buescher HILIC J. Büscher +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 +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 +0390 Brungs_NIH MZmine RP C. Brungs, R. Schmid, T. Pluskal +0391 Brungs_MCE MZmine RP C. Brungs, R. Schmid, T. Pluskal +draft_27903 Tsss Tsss