From 3b8430a15f695cf30f8898f9577efb0242c25774 Mon Sep 17 00:00:00 2001 From: Test Date: Mon, 10 Nov 2025 10:19:48 +0000 Subject: [PATCH 1/2] added dataset Test --- raw_data/draft_22281/draft_22281_gradient.tsv | 5 +++++ raw_data/draft_22281/draft_22281_info.tsv | 2 ++ raw_data/draft_22281/draft_22281_metadata.yaml | 16 ++++++++++++++++ raw_data/draft_22281/draft_22281_rtdata.tsv | 11 +++++++++++ 4 files changed, 34 insertions(+) create mode 100644 raw_data/draft_22281/draft_22281_gradient.tsv create mode 100644 raw_data/draft_22281/draft_22281_info.tsv create mode 100644 raw_data/draft_22281/draft_22281_metadata.yaml create mode 100644 raw_data/draft_22281/draft_22281_rtdata.tsv diff --git a/raw_data/draft_22281/draft_22281_gradient.tsv b/raw_data/draft_22281/draft_22281_gradient.tsv new file mode 100644 index 000000000..ada1ff82d --- /dev/null +++ b/raw_data/draft_22281/draft_22281_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_22281/draft_22281_info.tsv b/raw_data/draft_22281/draft_22281_info.tsv new file mode 100644 index 000000000..f7e14728b --- /dev/null +++ b/raw_data/draft_22281/draft_22281_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information method.type +draft_22281 Test Test diff --git a/raw_data/draft_22281/draft_22281_metadata.yaml b/raw_data/draft_22281/draft_22281_metadata.yaml new file mode 100644 index 000000000..37d8a2df2 --- /dev/null +++ b/raw_data/draft_22281/draft_22281_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_22281 diff --git a/raw_data/draft_22281/draft_22281_rtdata.tsv b/raw_data/draft_22281/draft_22281_rtdata.tsv new file mode 100644 index 000000000..1fed4a942 --- /dev/null +++ b/raw_data/draft_22281/draft_22281_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_22281_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_22281_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_22281_00003 CCCCCCCCCCCCC(C(=O)O)O +undecylenic acid C11H20O2 1 draft_22281_00004 C=CCCCCCCCCC(=O)O +cis-5-dodecenoic acid C12H22O2 1 draft_22281_00005 CCCCCC/C=C\CCCC(=O)O CCCCCCC=CCCCC(=O)O +lauric acid C12H24O2 1 draft_22281_00006 CCCCCCCCCCCC(=O)O +LPC(16:0/0:0) C24H50NO7P 1.35 draft_22281_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_22281_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_22281_00009 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O CCCCCC=CCC=CCCCCCCCC(=O)O +cis-13-docosenoic acid C22H42O2 4 draft_22281_00010 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O CCCCCCCCC=CCCCCCCCCCCCC(=O)O From 3a45e3fe6dd2434035015b90cb81d7db72738d8b Mon Sep 17 00:00:00 2001 From: Github Actions Date: Mon, 10 Nov 2025 10:25:46 +0000 Subject: [PATCH 2/2] Preprocessing draft_22281 --- ...ft_22281_descriptors_canonical_success.tsv | 11 + ...aft_22281_descriptors_isomeric_success.tsv | 8 + ...1_fingerprints_ecfp6_canonical_success.tsv | 11 + ...81_fingerprints_ecfp6_isomeric_success.tsv | 8 + ...1_fingerprints_maccs_canonical_success.tsv | 11 + ...81_fingerprints_maccs_isomeric_success.tsv | 8 + ...fingerprints_pubchem_canonical_success.tsv | 11 + ..._fingerprints_pubchem_isomeric_success.tsv | 8 + .../draft_22281/draft_22281_gradient.tsv | 5 + .../draft_22281/draft_22281_info.tsv | 2 + .../draft_22281/draft_22281_metadata.tsv | 2 + .../draft_22281/draft_22281_metadata.yaml | 15 ++ .../draft_22281_report_canonical.pdf | Bin 0 -> 8796 bytes .../draft_22281_report_isomeric.pdf | Bin 0 -> 8792 bytes .../draft_22281_rtdata_canonical_success.tsv | 11 + .../draft_22281_rtdata_isomeric_failed.tsv | 4 + .../draft_22281_rtdata_isomeric_success.tsv | 8 + processed_data/studies.tsv | 249 +++++++++--------- raw_data/draft_22281/draft_22281_metadata.tsv | 2 + raw_data/draft_22281/draft_22281_rtdata.tsv | 22 +- raw_data/studies.tsv | 1 + 21 files changed, 262 insertions(+), 135 deletions(-) create mode 100644 processed_data/draft_22281/draft_22281_descriptors_canonical_success.tsv create mode 100644 processed_data/draft_22281/draft_22281_descriptors_isomeric_success.tsv create mode 100644 processed_data/draft_22281/draft_22281_fingerprints_ecfp6_canonical_success.tsv create mode 100644 processed_data/draft_22281/draft_22281_fingerprints_ecfp6_isomeric_success.tsv create mode 100644 processed_data/draft_22281/draft_22281_fingerprints_maccs_canonical_success.tsv create mode 100644 processed_data/draft_22281/draft_22281_fingerprints_maccs_isomeric_success.tsv create mode 100644 processed_data/draft_22281/draft_22281_fingerprints_pubchem_canonical_success.tsv create mode 100644 processed_data/draft_22281/draft_22281_fingerprints_pubchem_isomeric_success.tsv create mode 100644 processed_data/draft_22281/draft_22281_gradient.tsv create mode 100644 processed_data/draft_22281/draft_22281_info.tsv create mode 100644 processed_data/draft_22281/draft_22281_metadata.tsv create mode 100644 processed_data/draft_22281/draft_22281_metadata.yaml create mode 100644 processed_data/draft_22281/draft_22281_report_canonical.pdf create mode 100644 processed_data/draft_22281/draft_22281_report_isomeric.pdf create mode 100644 processed_data/draft_22281/draft_22281_rtdata_canonical_success.tsv create mode 100644 processed_data/draft_22281/draft_22281_rtdata_isomeric_failed.tsv create mode 100644 processed_data/draft_22281/draft_22281_rtdata_isomeric_success.tsv create mode 100644 raw_data/draft_22281/draft_22281_metadata.tsv diff --git a/processed_data/draft_22281/draft_22281_descriptors_canonical_success.tsv b/processed_data/draft_22281/draft_22281_descriptors_canonical_success.tsv new file mode 100644 index 000000000..9c4678f87 --- /dev/null +++ b/processed_data/draft_22281/draft_22281_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_22281_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 0.17816753674745395 0 0 0.08333333333333333 0.42885536416183107 0.9571152398853217 0 0 0.07216878364870323 0.3494798791366089 0.7799583657217773 0 0 0 1 0 2 10 4 2 2219.4075788757373 2746.5694181327444 4362.686801538399 4562.1703074158395 3767.076791485729 35.00009821615474 38.88978176087414 53.64496732632891 55.32839820329903 48.660490180431594 0.43735340382910054 -0.32000908073903056 0.16290301194301468 -0.03627496561528864 -0.023018214245026057 1 5 42.146209999999996 60.35378999999997 +draft_22281_00002 11.89000000000002 15.99894487238941 -0.39334623331858487 0.25896768984810303 3.914161853378765 12.868661728870451 0.9583333333333334 4.093 408.57231631379034 0 4 3.55 2 15 32 0 69 0 0 2.8873999999999946 8.337078759999969 110.78750000000001 1 4 0 1 0 0 0 1 3 0 0 0 0.24000240534383332 166 2045 60 58.87670877629494 2.0302313371136185 12.475038495666105 12.475038495666105 0 6 97.99000000000001 1 0.5 0.520020955762976 5.9898171353189955 7.595417607874975 2.112473971090738 8.246189112526022 25.17624369734026 5.6248257797278844 12.707327252599493 7.568660575021997 0.25 1.300511351021694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 9 0 0 0 9 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 22.203125 7.8477508650519034 3.4565376186997807 0.9583333333333334 4372.05 0.5862068965517241 637 21.13746372257519 13.58509520714092 13.720713290305055 11.827108913673092 9.957329243755831 8.879363089103157 6.3542916892305925 4.678544169166663 18.257216125849258 11.845976573545597 11.435395605746429 10.334234900864663 8.684026203798128 7.1440377658737075 5.157925905398564 3.874297225715923 8.043544742816746 13.554616923921486 23.027874628632162 6.762719627403341 11.576456829974688 18.169769033973605 3.270445292276656 0.21407617506269555 1.3387529714022082 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-0.09347328415093807 -1.954767213750777e-4 -0.003924188174311862 -8.665506545584211e-6 1 2 46.87269399999999 68.32930599999997 diff --git a/processed_data/draft_22281/draft_22281_fingerprints_ecfp6_canonical_success.tsv b/processed_data/draft_22281/draft_22281_fingerprints_ecfp6_canonical_success.tsv new file mode 100644 index 000000000..afa608e8d --- /dev/null +++ b/processed_data/draft_22281/draft_22281_fingerprints_ecfp6_canonical_success.tsv @@ -0,0 +1,11 @@ +id bits.on +draft_22281_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_22281_00002 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b/processed_data/draft_22281/draft_22281_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,8 @@ +id bits.on +draft_22281_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_22281_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_22281_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_22281_00007 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b/processed_data/draft_22281/draft_22281_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,11 @@ +id bits.on +draft_22281_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_22281_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_22281_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_22281_00004 34,90,91,99,104,118,123,128,129,132,139,147,154,155,157,159,164 +draft_22281_00005 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_22281_00006 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_22281_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_22281_00008 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_22281_00009 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_22281_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_22281/draft_22281_fingerprints_maccs_isomeric_success.tsv b/processed_data/draft_22281/draft_22281_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 000000000..3f9bddab0 --- /dev/null +++ b/processed_data/draft_22281/draft_22281_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,8 @@ +id bits.on +draft_22281_00001 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a/processed_data/draft_22281/draft_22281_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_22281/draft_22281_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 000000000..8528917e8 --- /dev/null +++ b/processed_data/draft_22281/draft_22281_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,11 @@ +id bits.on +draft_22281_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_22281_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_22281_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_22281_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_22281_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_22281_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_22281_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_22281_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_22281_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_22281_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_22281/draft_22281_fingerprints_pubchem_isomeric_success.tsv b/processed_data/draft_22281/draft_22281_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 000000000..98022e58f --- /dev/null +++ b/processed_data/draft_22281/draft_22281_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,8 @@ +id bits.on +draft_22281_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_22281_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_22281_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_22281_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_22281_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_22281_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_22281_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_22281/draft_22281_gradient.tsv b/processed_data/draft_22281/draft_22281_gradient.tsv new file mode 100644 index 000000000..ada1ff82d --- /dev/null +++ b/processed_data/draft_22281/draft_22281_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_22281/draft_22281_info.tsv b/processed_data/draft_22281/draft_22281_info.tsv new file mode 100644 index 000000000..f7e14728b --- /dev/null +++ b/processed_data/draft_22281/draft_22281_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information method.type +draft_22281 Test Test diff --git a/processed_data/draft_22281/draft_22281_metadata.tsv b/processed_data/draft_22281/draft_22281_metadata.tsv new file mode 100644 index 000000000..42e6d887c --- /dev/null +++ b/processed_data/draft_22281/draft_22281_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_22281 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_22281/draft_22281_metadata.yaml b/processed_data/draft_22281/draft_22281_metadata.yaml new file mode 100644 index 000000000..03d364a54 --- /dev/null +++ b/processed_data/draft_22281/draft_22281_metadata.yaml @@ -0,0 +1,15 @@ +id: draft_22281 +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_22281/draft_22281_report_canonical.pdf b/processed_data/draft_22281/draft_22281_report_canonical.pdf new file mode 100644 index 0000000000000000000000000000000000000000..040ea81d6d4b40fe6fca8595dcfb12e12b182d33 GIT binary patch literal 8796 zcmb7qXF!un6E28=Ql%+Kiy(psgoNIt7b(&S9YP2Y1%f2>F1?6!rS~F;ND~1;lqMx~ zP>NJ3(n1G8@CMHDG{1Z9x%rVd`|Rw_X0to<%uG166qI;De1aq#0kZ*f0lfi(rp_cF 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