From b0b34be229585c1a2c77dcb93250153a7151a4b0 Mon Sep 17 00:00:00 2001 From: MSK Date: Fri, 19 Sep 2025 07:31:19 +0000 Subject: [PATCH 1/2] added dataset MSK_repoRTtest --- raw_data/draft_63656/draft_63656_gradient.tsv | 5 ++++ raw_data/draft_63656/draft_63656_info.tsv | 2 ++ .../draft_63656/draft_63656_metadata.yaml | 24 +++++++++++++++++++ raw_data/draft_63656/draft_63656_rtdata.tsv | 11 +++++++++ 4 files changed, 42 insertions(+) create mode 100644 raw_data/draft_63656/draft_63656_gradient.tsv create mode 100644 raw_data/draft_63656/draft_63656_info.tsv create mode 100644 raw_data/draft_63656/draft_63656_metadata.yaml create mode 100644 raw_data/draft_63656/draft_63656_rtdata.tsv diff --git a/raw_data/draft_63656/draft_63656_gradient.tsv b/raw_data/draft_63656/draft_63656_gradient.tsv new file mode 100644 index 000000000..ada1ff82d --- /dev/null +++ b/raw_data/draft_63656/draft_63656_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_63656/draft_63656_info.tsv b/raw_data/draft_63656/draft_63656_info.tsv new file mode 100644 index 000000000..8c4a0c450 --- /dev/null +++ b/raw_data/draft_63656/draft_63656_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information method.type +draft_63656 Temporary test data,submitted by: MSK MSK_repoRTtest diff --git a/raw_data/draft_63656/draft_63656_metadata.yaml b/raw_data/draft_63656/draft_63656_metadata.yaml new file mode 100644 index 000000000..22e2631c3 --- /dev/null +++ b/raw_data/draft_63656/draft_63656_metadata.yaml @@ -0,0 +1,24 @@ +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: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' +id: draft_63656 diff --git a/raw_data/draft_63656/draft_63656_rtdata.tsv b/raw_data/draft_63656/draft_63656_rtdata.tsv new file mode 100644 index 000000000..9062c7af5 --- /dev/null +++ b/raw_data/draft_63656/draft_63656_rtdata.tsv @@ -0,0 +1,11 @@ +name formula rt comment id pubchem.smiles.isomeric pubchem.smiles.canonical +3?-hydroxy-5?-androstan-17-one 3-sulfate C19H30O5S 1 draft_63656_00001 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 +cholic acid C24H40O5 1 draft_63656_00002 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 +2-hydroxymyristic acid C14H28O3 0.92 draft_63656_00003 CCCCCCCCCCCCC(C(=O)O)O +undecylenic acid C11H20O2 1 draft_63656_00004 C=CCCCCCCCCC(=O)O +cis-5-dodecenoic acid C12H22O2 1 draft_63656_00005 CCCCCC/C=C\CCCC(=O)O CCCCCCC=CCCCC(=O)O +lauric acid C12H24O2 1 draft_63656_00006 CCCCCCCCCCCC(=O)O +LPC(16:0/0:0) C24H50NO7P 1.35 draft_63656_00007 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 +arachidonic acid C20H32O2 2 draft_63656_00008 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O CCCCCC=CCC=CCC=CCC=CCCCC(=O)O +linoleic acid C18H32O2 2 draft_63656_00009 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O CCCCCC=CCC=CCCCCCCCC(=O)O +cis-13-docosenoic acid C22H42O2 4 draft_63656_00010 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O CCCCCCCCC=CCCCCCCCCCCCC(=O)O From 27cd91e4ec59799a5999203ba419a36b3c8e8c3a Mon Sep 17 00:00:00 2001 From: Github Actions Date: Fri, 19 Sep 2025 07:37:33 +0000 Subject: [PATCH 2/2] Preprocessing draft_63656 --- ...ft_63656_descriptors_canonical_success.tsv | 11 + ...aft_63656_descriptors_isomeric_success.tsv | 8 + ...6_fingerprints_ecfp6_canonical_success.tsv | 11 + ...56_fingerprints_ecfp6_isomeric_success.tsv | 8 + ...6_fingerprints_maccs_canonical_success.tsv | 11 + ...56_fingerprints_maccs_isomeric_success.tsv | 8 + ...fingerprints_pubchem_canonical_success.tsv | 11 + ..._fingerprints_pubchem_isomeric_success.tsv | 8 + .../draft_63656/draft_63656_gradient.tsv | 5 + .../draft_63656/draft_63656_info.tsv | 2 + .../draft_63656/draft_63656_metadata.tsv | 2 + .../draft_63656/draft_63656_metadata.yaml | 15 ++ .../draft_63656_report_canonical.pdf | Bin 0 -> 8796 bytes .../draft_63656_report_isomeric.pdf | Bin 0 -> 8792 bytes .../draft_63656_rtdata_canonical_success.tsv | 11 + .../draft_63656_rtdata_isomeric_failed.tsv | 4 + .../draft_63656_rtdata_isomeric_success.tsv | 8 + processed_data/studies.tsv | 249 +++++++++--------- raw_data/draft_63656/draft_63656_metadata.tsv | 2 + raw_data/draft_63656/draft_63656_rtdata.tsv | 22 +- raw_data/studies.tsv | 1 + 21 files changed, 262 insertions(+), 135 deletions(-) create mode 100644 processed_data/draft_63656/draft_63656_descriptors_canonical_success.tsv create mode 100644 processed_data/draft_63656/draft_63656_descriptors_isomeric_success.tsv create mode 100644 processed_data/draft_63656/draft_63656_fingerprints_ecfp6_canonical_success.tsv create mode 100644 processed_data/draft_63656/draft_63656_fingerprints_ecfp6_isomeric_success.tsv create mode 100644 processed_data/draft_63656/draft_63656_fingerprints_maccs_canonical_success.tsv create mode 100644 processed_data/draft_63656/draft_63656_fingerprints_maccs_isomeric_success.tsv create mode 100644 processed_data/draft_63656/draft_63656_fingerprints_pubchem_canonical_success.tsv create mode 100644 processed_data/draft_63656/draft_63656_fingerprints_pubchem_isomeric_success.tsv create mode 100644 processed_data/draft_63656/draft_63656_gradient.tsv create mode 100644 processed_data/draft_63656/draft_63656_info.tsv create mode 100644 processed_data/draft_63656/draft_63656_metadata.tsv create mode 100644 processed_data/draft_63656/draft_63656_metadata.yaml create mode 100644 processed_data/draft_63656/draft_63656_report_canonical.pdf create mode 100644 processed_data/draft_63656/draft_63656_report_isomeric.pdf create mode 100644 processed_data/draft_63656/draft_63656_rtdata_canonical_success.tsv create mode 100644 processed_data/draft_63656/draft_63656_rtdata_isomeric_failed.tsv create mode 100644 processed_data/draft_63656/draft_63656_rtdata_isomeric_success.tsv create mode 100644 raw_data/draft_63656/draft_63656_metadata.tsv diff --git a/processed_data/draft_63656/draft_63656_descriptors_canonical_success.tsv b/processed_data/draft_63656/draft_63656_descriptors_canonical_success.tsv new file mode 100644 index 000000000..5425f7115 --- /dev/null +++ b/processed_data/draft_63656/draft_63656_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 +draft_63656_00001 11.998999999999988 31.972829514950796 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b/processed_data/draft_63656/draft_63656_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,8 @@ +id bits.on +draft_63656_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_63656_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_63656_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_63656_00007 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b/processed_data/draft_63656/draft_63656_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,11 @@ +id bits.on +draft_63656_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_63656_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_63656_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_63656_00004 34,90,91,99,104,118,123,128,129,132,139,147,154,155,157,159,164 +draft_63656_00005 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_63656_00006 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_63656_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_63656_00008 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_63656_00009 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_63656_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_63656/draft_63656_fingerprints_maccs_isomeric_success.tsv b/processed_data/draft_63656/draft_63656_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..251bb3119 --- /dev/null +++ b/processed_data/draft_63656/draft_63656_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,8 @@ +id bits.on +draft_63656_00001 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a/processed_data/draft_63656/draft_63656_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_63656/draft_63656_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..5a97d8fd1 --- /dev/null +++ b/processed_data/draft_63656/draft_63656_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,11 @@ +id bits.on +draft_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656/draft_63656_fingerprints_pubchem_isomeric_success.tsv b/processed_data/draft_63656/draft_63656_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..4453e188d --- /dev/null +++ b/processed_data/draft_63656/draft_63656_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,8 @@ +id bits.on +draft_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656/draft_63656_gradient.tsv b/processed_data/draft_63656/draft_63656_gradient.tsv new file mode 100644 index 000000000..ada1ff82d --- /dev/null +++ b/processed_data/draft_63656/draft_63656_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_63656/draft_63656_info.tsv b/processed_data/draft_63656/draft_63656_info.tsv new file mode 100644 index 000000000..8c4a0c450 --- /dev/null +++ b/processed_data/draft_63656/draft_63656_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information method.type +draft_63656 Temporary test data,submitted by: MSK MSK_repoRTtest diff --git a/processed_data/draft_63656/draft_63656_metadata.tsv b/processed_data/draft_63656/draft_63656_metadata.tsv new file mode 100644 index 000000000..987686481 --- /dev/null +++ b/processed_data/draft_63656/draft_63656_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_63656 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_63656/draft_63656_metadata.yaml b/processed_data/draft_63656/draft_63656_metadata.yaml new file mode 100644 index 000000000..0e74dc485 --- /dev/null +++ b/processed_data/draft_63656/draft_63656_metadata.yaml @@ -0,0 +1,15 @@ +id: draft_63656 +column: + name: Waters ACQUITY UPLC HSS T3 + usp.code: L1 + length: 150 + id: 40 + particle.size: 1.8 + temperature: 40 + flowrate: 0.28 + t0: 428.57142857142856 +eluent: + A: + h2o: 100 + B: + meoh: 100 diff --git a/processed_data/draft_63656/draft_63656_report_canonical.pdf b/processed_data/draft_63656/draft_63656_report_canonical.pdf new file mode 100644 index 0000000000000000000000000000000000000000..5fc8a456ccf0195b06b7bc21a29295d783234ced GIT binary patch literal 8796 zcmb7qcR< z(wh`%p@Sg!0v^vf_juoV_vMe|x8Kh0Y&N?y-^_$fQ(lpqk4J!r&412+-oMv>(8P&| z55NmRSUw< 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zWtR9>)6aQ0^0tkTewpLa!RIL_Wj5P*;g@N|A4ld3BF%jTn z7dQfD2eU#D2!g>tOE{{$?Cfj{09rd)xT1nw3#bb^)`i+SL0#;v>|pKyAi~zp5(U{? zK%L+Y0N?{B7+Mh3(*g=bm469th++|KeJ z&HPya|3%OI;~zmKQ~%41`U5-L$1bpcvgGarvmy`x2#OI1{P6*Z2n!1d1FQglU?3D_ ziv9o`{=fu9Pzl|CV_;DMRL1r<4E5T=-!WkU@NfEr1t7om6#$`$)&JHf022ER1EJoH z_`4hk1o_PdNDPcRBLA&VNC5QP_=F(nW&WESL=2VA{x=4Ji2R0${ttbkf}r2*ih@9> zHU6a!;bdWJ2XjKb{s91L+j_!K>j41Xb+Cd1&|Ec|dxpaifS)|{WtM2+gt%NeQ6VAJ MizMuK)D;N+4+XVQJ^%m! literal 0 HcmV?d00001 diff --git a/processed_data/draft_63656/draft_63656_rtdata_canonical_success.tsv b/processed_data/draft_63656/draft_63656_rtdata_canonical_success.tsv new file mode 100644 index 000000000..7512217c6 --- /dev/null +++ b/processed_data/draft_63656/draft_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656/draft_63656_rtdata_isomeric_failed.tsv b/processed_data/draft_63656/draft_63656_rtdata_isomeric_failed.tsv new file mode 100644 index 000000000..df91843a7 --- /dev/null +++ b/processed_data/draft_63656/draft_63656_rtdata_isomeric_failed.tsv @@ -0,0 +1,4 @@ +id name formula rt smiles.std status inchi.std inchikey.std +draft_63656_00003 2-hydroxymyristic acid C14H28O3 0.92 missing SMILES +draft_63656_00004 undecylenic acid C11H20O2 1 missing SMILES +draft_63656_00006 lauric acid C12H24O2 1 missing SMILES diff --git a/processed_data/draft_63656/draft_63656_rtdata_isomeric_success.tsv b/processed_data/draft_63656/draft_63656_rtdata_isomeric_success.tsv new file mode 100644 index 000000000..8ec8b0df8 --- /dev/null +++ b/processed_data/draft_63656/draft_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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_63656_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 896cb95f5..6e20592d6 100644 --- a/processed_data/studies.tsv +++ b/processed_data/studies.tsv @@ -4,47 +4,47 @@ id name url pmid source method.type comment missing information authors mail mod 0003 IPB_Halle https://doi.org/10.1007/s00216-013-6954-6; 10.1016/j.phytochem.2014.10.003 23615935 PredRet RP temperature, flow rate J. Stanstrup, M. Gerlich, L. O. Dragsted, S. Neumann; N. Strehmel, C. Böttcher, S. Schmidt, D. Scheel 0004 MTBLS20 https://doi.org/10.1021/ac300829f 22770225 PredRet RP different chromatographic conditions of HPLC and UHPLC but only one RT temperature A. Roux, Y. Xu, J.-F. Heilier, M.-F. Olivier, E. Ezan, J.-C. Tabe, C. Junot 0005 MTBLS38 https://doi.org/10.1002/minf.201400016 PredRet RP different flow rates during gradient (0,25 and 0,4 ml/min) Beisken et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE -0006 MTBLS39 https://doi.org/10.1186/gb-2013-14-6-r54 PredRet RP guard column temperature Dal Santo et al. +0006 MTBLS39 https://doi.org/10.1186/gb-2013-14-6-r54 PredRet RP guard column temperature Dal Santo et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +0008 MTBLS4 https://doi.org/10.1002/rcm.4015 19347970 PredRet RP A. Koulman, G. Woffendin, V. K. Narayana, H. Welchman, C. Crone, D. A. Volmer EXCLUDE_FROM_EVALUATION 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 +0010 FEM_lipids https://doi.org/10.1016/j.talanta.2015.03.003 PredRet RP A. Della Corts, G. Chitarrini, I. Di Gangim D. Masuero, E. Soini, F. Mattivi, U. Vrhovsek ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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. +0013 MTBLS17 https://doi.org/10.1016/j.aca.2012.07.013 PredRet RP column name not specific temperature Ressom et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0014 MTBLS19 https://doi.org/10.1021/pr300673x PredRet RP column name not specific temperature Xiao et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0015 MTBLS36 https://doi.org/10.1038/sdata.2014.29 PredRet RP different flow rates during gradient (0,25 and 0,4 ml/min) Beisken et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +0022 1290SQ PredRet RP temperature, gradient and flow rate EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0023 PFR-TK72 PredRet RP EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0024 Waters ACQUITY UPLC with synapt G1 PredRet RP column length, ID and particle size; temperature, gradient and flow rate EXCLUDE_FROM_EVALUATION 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. +0030 CS11 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0031 CS12 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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. +0033 CS15 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0034 CS16 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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. +0039 CS21 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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. +0042 CS24 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +0046 Waters_Chiu_T3_pos PredRet RP column length, ID and particle size; temperature EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0047 Acquity HSST3-RP-60mn PredRet RP column length, ID and particle size; temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0048 BDD_C18 PredRet RP column length and ID 0049 CS2 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. 0050 CS1 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. @@ -53,19 +53,19 @@ id name url pmid source method.type comment missing information authors mail mod 0053 CS20 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet Other Low et al. 0054 LIFE_old https://doi.org/10.1016/j.aca.2011.12.065 PredRet RP temperature and flow rate T. Barri, J. Holmer-Jensen, K. Hermansen, L. O. Dragsted 0055 LIFE_new https://doi.org/10.1016/j.aca.2011.12.065 PredRet RP temperature and flow rate T. Barri, J. Holmer-Jensen, K. Hermansen, L. O. Dragsted -0056 CS4 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0057 CS5 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0058 CS18 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. -0059 CS19 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. +0056 CS4 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0057 CS5 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0058 CS18 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0059 CS19 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP column name not specific Low et al. EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0060 CS22 https://doi.org/10.1016/j.foodchem.2021.129757 PredRet RP Low et al. -0061 cuw PredRet RP unknown amount of solvent temperature, gradient and flow rate +0061 cuw PredRet RP unknown amount of solvent temperature, gradient and flow rate ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +0068 RP4 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0069 RP5 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth Other temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0070 RP6 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0071 RP7 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman @@ -99,7 +99,7 @@ id name url pmid source method.type comment missing information authors mail mod 0099 RP35 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0100 RP36 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0101 RP37 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0102 RP38 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0102 RP38 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0103 HILIC1 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0104 HILIC2 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0105 HILIC3 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman @@ -120,43 +120,43 @@ id name url pmid source method.type comment missing information authors mail mod 0120 HILIC18 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0121 HILIC19 pos https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0122 RP1 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman -0123 RP2 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman +0123 RP2 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 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 +0125 RP4 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +0128 RP7 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 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 +0130 RP9 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0131 RP10 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0132 RP11 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0133 RP12 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 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 +0136 RP15 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0137 RP16 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 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 +0139 RP18 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 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 +0143 RP22 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 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 +0145 RP24 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 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 +0148 RP27 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0149 RP28 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 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 +0151 RP30 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0152 RP31 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 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 +0154 RP33 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0155 RP34 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0156 RP35 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION +0157 RP36 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman EXCLUDE_FROM_EVALUATION 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 +0159 RP38 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth RP temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0160 HILIC1 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0161 HILIC2 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman 0162 HILIC3 neg https://doi.org/10.1016/j.jchromb.2020.122105 32305706 Publication - Folberth HILIC temperature J. Folberth, K. Begemann, O. Jöhren, M. Schwaninger, A. Othman @@ -202,22 +202,22 @@ id name url pmid source method.type comment missing information authors mail mod 0202 temp41_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting 0203 temp42.5_pos https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting 0204 temp42.5_neg https://doi.org/10.1007/s00216-021-03828-0 34907452 Publication - Stoffel RP R. Stoffel, M. Quilliam, N. Hardt, A. Fridstrom, M. Witting -0205 Orbitrap1 PredRet RP temperature and flow rate +0205 Orbitrap1 PredRet RP temperature and flow rate EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0206 RP_PSB_HF PredRet RP gradient, temperatur, flow rate -0207 hypergold_pea PredRet RP gradient, temperatur, flow rate +0207 hypergold_pea PredRet RP gradient, temperatur, flow rate EXCLUDE_FROM_EVALUATION 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 +0210 ABC PredRet RP column name not specific temperature, gradient, flow rate ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0211 SNU-Test PredRet RP gradient: missing times temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +0214 SNU_RP_10 PredRet RP column length, ID, particle size, gradient, temperature, flow rate EXCLUDE_FROM_EVALUATION +0215 SNU_RP_20 PredRet RP column length, ID, particle size, gradient, temperature, flow rate EXCLUDE_FROM_EVALUATION 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 +0220 cecum_JS PredRet RP gradient: missing times temperature ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0221 SNU_RP_indole_annotation PredRet RP column length, ID, particle size, gradient, temperature, flow rate 0223 SNU_RP_indole_order PredRet RP column length, ID, particle size, gradient, temperature, flow rate 0224 JKD_Probiotics PredRet RP column length, ID, particle size, gradient, temperature, flow rate @@ -225,11 +225,11 @@ id name url pmid source method.type comment missing information authors mail mod 0226 SNU_organoid PredRet RP column length, ID, temperature, gradient, flow rate 0227 Meister zic-pHILIC ph9.3 PredRet HILIC gradient: missing times - 0228 AnnieTestFiehn PredRet HILIC temperature, flow rate -0229 Dafachronic acids BGC RP E.-M. Harrieder, M. Witting +0229 Dafachronic acids BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +0232 LNEG_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0233 LPOS_ROI_V_5_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0234 RNEG_ROI_V_3_1_0 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP 0235 RPOS_ROI_V_3_1_1 The National Phenome Centre’s Open Platform for LC-MS-Based Metabolomics RP 0236 MSMS_pos_30_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting @@ -240,14 +240,14 @@ id name url pmid source method.type comment missing information authors mail mod 0241 MSMS_neg_50_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting 0242 CCS_pos_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting 0243 CCS_neg_40_ACN_HSS T3 Dataset - BGC RP E.-M. Harrieder, M. Witting -0244 MSMS_pos_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -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 +0244 MSMS_pos_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0245 MSMS_neg_30_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0246 MSMS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0247 MSMS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0248 MSMS_pos_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0249 MSMS_neg_50_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0250 CCS_pos_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0251 CCS_neg_40_ACN_XB-C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0252 MSMS_pos_30_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0253 MSMS_neg_30_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0254 MSMS_pos_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting @@ -257,11 +257,11 @@ id name url pmid source method.type comment missing information authors mail mod 0258 CCS_pos_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0259 CCS_neg_40_ACN_BEH C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0260 Synergi_Pos https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber -0261 Synergi_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber -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 +0261 Synergi_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0262 SPECIMEN_Pos https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0263 SPECIMEN_Neg https://doi.org/10.1021/acs.analchem.1c00972 Dataset - Huber RP C. Huber ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0264 AR Dataset - Rutz RP Adriano Rutz -0265 MZ Dataset - Zdouc RP Mitja Zdouc +0265 MZ Dataset - Zdouc RP Mitja Zdouc EXCLUDE_FROM_EVALUATION 0266 Kruve Lab_1 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0267 Kruve Lab_2 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0268 Kruve Lab_3 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve @@ -270,26 +270,26 @@ id name url pmid source method.type comment missing information authors mail mod 0271 Kruve Lab_6 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0272 Kruve Lab_7 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0273 Kruve Lab_8 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -0274 Kruve Lab_9 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve -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 +0274 Kruve Lab_9 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0275 Kruve Lab_10 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0276 Kruve Lab_11 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0277 Kruve Lab_12 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0278 Kruve Lab_13 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0279 Kruve Lab_14 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0280 Kruve Lab_15 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0281 Kruve Lab_16 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +0284 Kruve Lab_19 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0285 Kruve Lab_20 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0286 Kruve Lab_21 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0287 Kruve Lab_22 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 +0292 Kruve Lab_27 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0293 Kruve Lab_28 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0294 Kruve Lab_29 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0295 Kruve Lab_30 https://doi.org/10.1016/j.chroma.2022.462867 Publication - Souihi RP A. Souihi, M.P. Mohai, E. Palm, L. Malm, A. Kruve 0296 reserved for Kruve Lab @@ -306,38 +306,38 @@ id name url pmid source method.type comment missing information authors mail mod 0307 reserved for Kruve Lab 0308 reserved for Kruve Lab 0309 reserved for Kruve Lab -0310 MSMS_pos_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting -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 +0310 MSMS_pos_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0311 MSMS_neg_30_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0312 MSMS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0313 MSMS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0314 MSMS_pos_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0315 MSMS_neg_50_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0316 CCS_pos_40_ACN_Raptor Biphenyl Dataset - BGC RP removed 1 entries with no retention times E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0317 CCS_neg_40_ACN_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0318 MSMS_pos_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0319 MSMS_neg_30_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0320 MSMS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0321 MSMS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0322 MSMS_pos_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0323 MSMS_neg_50_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0324 CCS_pos_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0325 CCS_neg_40_MeOH_Raptor Biphenyl Dataset - BGC RP E.-M. Harrieder, M. Witting EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0326 MSMS_pos_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0327 MSMS_neg_30_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0328 MSMS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0329 MSMS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0330 MSMS_pos_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0331 MSMS_neg_50_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0332 CCS_pos_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0333 CCS_neg_40_ACN_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0334 MSMS_pos_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0335 MSMS_neg_30_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0336 MSMS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0337 MSMS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0338 MSMS_pos_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0339 MSMS_neg_50_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0340 CCS_pos_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0341 CCS_neg_40_MeOH_CORTECS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 0342 MSMS_pos_30_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0343 MSMS_neg_30_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0344 MSMS_pos_40_ACN_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting @@ -353,12 +353,12 @@ id name url pmid source method.type comment missing information authors mail mod 0354 MSMS_pos_50_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0355 MSMS_neg_50_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting 0356 CCS_pos_40_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -0357 CCS_neg_40_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting -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 +0357 CCS_neg_40_MeOH_HSS C18 Dataset - BGC RP E.-M. Harrieder, M. Witting EXCLUDE_FROM_EVALUATION +0358 EM_1 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION +0359 EM_2 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION, ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0360 EM_3 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION +0361 EM_4 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION +0362 EM_5 Dataset - Monge RP E. Monge EXCLUDE_FROM_EVALUATION 0363 JB_MM03 Dataset - Buescher HILIC J. Büscher 0364 JB_MM05 Dataset - Buescher HILIC J. Büscher 0365 JB_MM07 Dataset - Buescher HILIC J. Büscher @@ -378,11 +378,11 @@ id name url pmid source method.type comment missing information authors mail mod 0379 JB_8 Dataset - Buescher HILIC J. Büscher 0380 JB_9 Dataset - Buescher HILIC J. Büscher 0381 JB_10 Dataset - Buescher HILIC J. Büscher -0382 AA_LC1 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis -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 +0382 AA_LC1 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0383 AA_LC2 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0384 AA_LC3 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0385 AA_LC4 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE +0386 AA_LC5 https://doi.org/10.1021/acs.analchem.2c02893 36347512 Publication - Aalizadeh RP R. Aalizadeh, V. Nikolopoulou, N. S. Thomaidis ESSENTIAL_METADATA_FEATURES_UNAVAILABLE 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 @@ -434,3 +434,4 @@ id name url pmid source method.type comment missing information authors mail mod 0436 ROASMI_85 10.1016/j.jhazmat.2019.121712 Publication - Gago-Ferrero RP flow rate:0.2-0.48, Submitted by Fangyuan Sun Pablo Gago-Ferrero, Anna A. Bletsou, Dimitrios E. Damalas, Reza Aalizadeh, Nikiforos A.Alygizakis, Heinz P.Singer, Juliane Hollender, Nikolaos S. Thomaidis 0437 ROASMI_86 10.1021/acs.jcim.7b00496 Publication - Hall RP L. Mark Hall, Dennis W. Hill, Kelly Bugden, Shannon Cawley, Lowell H. Hall, Ming-Hui Chen, David F. Grant 0438 Ion Pairing C18 HSS T3 RP S. De Craemer, A. Schurmans, B. Ghesquière +draft_63656 MSK_repoRTtest Temporary test data,submitted by: MSK diff --git a/raw_data/draft_63656/draft_63656_metadata.tsv b/raw_data/draft_63656/draft_63656_metadata.tsv new file mode 100644 index 000000000..7b055ce02 --- /dev/null +++ b/raw_data/draft_63656/draft_63656_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.A.heptafluorobutyric eluent.A.heptafluorobutyric.unit eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.B.heptafluorobutyric eluent.B.heptafluorobutyric.unit eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.C.heptafluorobutyric eluent.C.heptafluorobutyric.unit eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH eluent.D.heptafluorobutyric eluent.D.heptafluorobutyric.unit gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit +draft_63656 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 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 0 0 0 100.0 0.0 0 0 0.0 100.0 0 0 % % % % diff --git a/raw_data/draft_63656/draft_63656_rtdata.tsv b/raw_data/draft_63656/draft_63656_rtdata.tsv index 9062c7af5..dece01e19 100644 --- a/raw_data/draft_63656/draft_63656_rtdata.tsv +++ b/raw_data/draft_63656/draft_63656_rtdata.tsv @@ -1,11 +1,11 @@ -name formula rt comment id pubchem.smiles.isomeric pubchem.smiles.canonical -3?-hydroxy-5?-androstan-17-one 3-sulfate C19H30O5S 1 draft_63656_00001 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 -cholic acid C24H40O5 1 draft_63656_00002 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 -2-hydroxymyristic acid C14H28O3 0.92 draft_63656_00003 CCCCCCCCCCCCC(C(=O)O)O -undecylenic acid C11H20O2 1 draft_63656_00004 C=CCCCCCCCCC(=O)O -cis-5-dodecenoic acid C12H22O2 1 draft_63656_00005 CCCCCC/C=C\CCCC(=O)O CCCCCCC=CCCCC(=O)O -lauric acid C12H24O2 1 draft_63656_00006 CCCCCCCCCCCC(=O)O -LPC(16:0/0:0) C24H50NO7P 1.35 draft_63656_00007 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 -arachidonic acid C20H32O2 2 draft_63656_00008 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O CCCCCC=CCC=CCC=CCC=CCCCC(=O)O -linoleic acid C18H32O2 2 draft_63656_00009 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O CCCCCC=CCC=CCCCCCCCC(=O)O -cis-13-docosenoic acid C22H42O2 4 draft_63656_00010 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O CCCCCCCCC=CCCCCCCCCCCCC(=O)O +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_63656_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_63656_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_63656_00003 2-hydroxymyristic acid C14H28O3 0.92 CCCCCCCCCCCCC(C(=O)O)O +draft_63656_00004 undecylenic acid C11H20O2 1.0 C=CCCCCCCCCC(=O)O +draft_63656_00005 cis-5-dodecenoic acid C12H22O2 1.0 CCCCCC/C=C\CCCC(=O)O CCCCCCC=CCCCC(=O)O +draft_63656_00006 lauric acid C12H24O2 1.0 CCCCCCCCCCCC(=O)O +draft_63656_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_63656_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_63656_00009 linoleic acid C18H32O2 2.0 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O CCCCCC=CCC=CCCCCCCCC(=O)O +draft_63656_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 e5ef90aeb..3b411eaf3 100644 --- a/raw_data/studies.tsv +++ b/raw_data/studies.tsv @@ -434,3 +434,4 @@ id name url pmid source method.type comment missing information authors mail 0436 ROASMI_85 10.1016/j.jhazmat.2019.121712 Publication - Gago-Ferrero RP flow rate:0.2-0.48, Submitted by Fangyuan Sun Pablo Gago-Ferrero, Anna A. Bletsou, Dimitrios E. Damalas, Reza Aalizadeh, Nikiforos A.Alygizakis, Heinz P.Singer, Juliane Hollender, Nikolaos S. Thomaidis 0437 ROASMI_86 10.1021/acs.jcim.7b00496 Publication - Hall RP L. Mark Hall, Dennis W. Hill, Kelly Bugden, Shannon Cawley, Lowell H. Hall, Ming-Hui Chen, David F. Grant 0438 Ion Pairing C18 HSS T3 RP S. De Craemer, A. Schurmans, B. Ghesquière +draft_63656 MSK_repoRTtest Temporary test data,submitted by: MSK