From 2401b8e7e9e000286fd3aae8717460378409411c Mon Sep 17 00:00:00 2001 From: Tsss Date: Mon, 17 Jun 2024 12:38:41 +0000 Subject: [PATCH 1/2] added dataset Tsss --- raw_data/draft_27903/draft_27903_gradient.tsv | 5 +++++ raw_data/draft_27903/draft_27903_info.tsv | 2 ++ raw_data/draft_27903/draft_27903_metadata.yaml | 16 ++++++++++++++++ raw_data/draft_27903/draft_27903_rtdata.tsv | 11 +++++++++++ 4 files changed, 34 insertions(+) create mode 100644 raw_data/draft_27903/draft_27903_gradient.tsv create mode 100644 raw_data/draft_27903/draft_27903_info.tsv create mode 100644 raw_data/draft_27903/draft_27903_metadata.yaml create mode 100644 raw_data/draft_27903/draft_27903_rtdata.tsv diff --git a/raw_data/draft_27903/draft_27903_gradient.tsv b/raw_data/draft_27903/draft_27903_gradient.tsv new file mode 100644 index 0000000..ada1ff8 --- /dev/null +++ b/raw_data/draft_27903/draft_27903_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 100 0 +1 0.28 90 10 +3 0.28 60 40 +18 0.28 0 100 diff --git a/raw_data/draft_27903/draft_27903_info.tsv b/raw_data/draft_27903/draft_27903_info.tsv new file mode 100644 index 0000000..7d47edf --- /dev/null +++ b/raw_data/draft_27903/draft_27903_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +draft_27903 Tsss Tsss diff --git a/raw_data/draft_27903/draft_27903_metadata.yaml b/raw_data/draft_27903/draft_27903_metadata.yaml new file mode 100644 index 0000000..8438533 --- /dev/null +++ b/raw_data/draft_27903/draft_27903_metadata.yaml @@ -0,0 +1,16 @@ +column: + name: Waters ACQUITY UPLC HSS T3 + id: 40 + temperature: 40 + flowrate: 0.28 + usp.code: L1 + length: 150 + particle.size: '1.8' +eluent: + A: + h2o: 100 + meoh: 0 + B: + h2o: 0 + meoh: 100 +id: draft_27903 diff --git a/raw_data/draft_27903/draft_27903_rtdata.tsv b/raw_data/draft_27903/draft_27903_rtdata.tsv new file mode 100644 index 0000000..93ebb82 --- /dev/null +++ b/raw_data/draft_27903/draft_27903_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_27903_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_27903_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_27903_00003 CCCCCCCCCCCCC(C(=O)O)O +undecylenic acid C11H20O2 1 draft_27903_00004 C=CCCCCCCCCC(=O)O +cis-5-dodecenoic acid C12H22O2 1 draft_27903_00005 CCCCCC/C=C\CCCC(=O)O CCCCCCC=CCCCC(=O)O +lauric acid C12H24O2 1 draft_27903_00006 CCCCCCCCCCCC(=O)O +LPC(16:0/0:0) C24H50NO7P 1.35 draft_27903_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_27903_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_27903_00009 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O CCCCCC=CCC=CCCCCCCCC(=O)O +cis-13-docosenoic acid C22H42O2 4 draft_27903_00010 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O CCCCCCCCC=CCCCCCCCCCCCC(=O)O From dd91f032db84c0e45076bce5e0d753cf01d5d3b9 Mon Sep 17 00:00:00 2001 From: Github Actions Date: Mon, 17 Jun 2024 12:42:05 +0000 Subject: [PATCH 2/2] Preprocessing draft_27903 --- ...ft_27903_descriptors_canonical_success.tsv | 11 + ...aft_27903_descriptors_isomeric_success.tsv | 8 + ...3_fingerprints_ecfp6_canonical_success.tsv | 11 + ...03_fingerprints_ecfp6_isomeric_success.tsv | 8 + ...3_fingerprints_maccs_canonical_success.tsv | 11 + ...03_fingerprints_maccs_isomeric_success.tsv | 8 + ...fingerprints_pubchem_canonical_success.tsv | 11 + ..._fingerprints_pubchem_isomeric_success.tsv | 8 + .../draft_27903/draft_27903_gradient.tsv | 5 + .../draft_27903/draft_27903_info.tsv | 2 + .../draft_27903/draft_27903_metadata.tsv | 2 + .../draft_27903_report_canonical.pdf | Bin 0 -> 8796 bytes .../draft_27903_report_isomeric.pdf | Bin 0 -> 8792 bytes .../draft_27903_rtdata_canonical_success.tsv | 11 + .../draft_27903_rtdata_isomeric_failed.tsv | 4 + .../draft_27903_rtdata_isomeric_success.tsv | 8 + processed_data/studies.tsv | 781 +++++++++--------- raw_data/draft_27903/draft_27903_metadata.tsv | 2 + raw_data/draft_27903/draft_27903_rtdata.tsv | 22 +- raw_data/studies.tsv | 781 +++++++++--------- 20 files changed, 903 insertions(+), 791 deletions(-) create mode 100644 processed_data/draft_27903/draft_27903_descriptors_canonical_success.tsv create mode 100644 processed_data/draft_27903/draft_27903_descriptors_isomeric_success.tsv create mode 100644 processed_data/draft_27903/draft_27903_fingerprints_ecfp6_canonical_success.tsv create mode 100644 processed_data/draft_27903/draft_27903_fingerprints_ecfp6_isomeric_success.tsv create mode 100644 processed_data/draft_27903/draft_27903_fingerprints_maccs_canonical_success.tsv create mode 100644 processed_data/draft_27903/draft_27903_fingerprints_maccs_isomeric_success.tsv create mode 100644 processed_data/draft_27903/draft_27903_fingerprints_pubchem_canonical_success.tsv create mode 100644 processed_data/draft_27903/draft_27903_fingerprints_pubchem_isomeric_success.tsv create mode 100644 processed_data/draft_27903/draft_27903_gradient.tsv create mode 100644 processed_data/draft_27903/draft_27903_info.tsv create mode 100644 processed_data/draft_27903/draft_27903_metadata.tsv create mode 100644 processed_data/draft_27903/draft_27903_report_canonical.pdf create mode 100644 processed_data/draft_27903/draft_27903_report_isomeric.pdf create mode 100644 processed_data/draft_27903/draft_27903_rtdata_canonical_success.tsv create mode 100644 processed_data/draft_27903/draft_27903_rtdata_isomeric_failed.tsv create mode 100644 processed_data/draft_27903/draft_27903_rtdata_isomeric_success.tsv create mode 100644 raw_data/draft_27903/draft_27903_metadata.tsv diff --git a/processed_data/draft_27903/draft_27903_descriptors_canonical_success.tsv b/processed_data/draft_27903/draft_27903_descriptors_canonical_success.tsv new file mode 100644 index 0000000..f3dd7a8 --- /dev/null +++ b/processed_data/draft_27903/draft_27903_descriptors_canonical_success.tsv @@ -0,0 +1,11 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 TAE0 TAE1 TAE2 TAE3 TAE4 TAE5 TAE6 TAE7 TAE8 TAE9 TAE10 TAE11 TAE12 TAE13 TAE14 TAE15 TAE16 TAE17 TAE18 TAE19 TAE20 TAE21 TAE22 TAE23 TAE24 TAE25 TAE26 TAE27 TAE28 TAE29 TAE30 TAE31 TAE32 TAE33 TAE34 TAE35 TAE36 TAE37 TAE38 TAE39 TAE40 TAE41 TAE42 TAE43 TAE44 TAE45 TAE46 TAE47 TAE48 TAE49 TAE50 TAE51 TAE52 TAE53 TAE54 TAE55 TAE56 TAE57 TAE58 TAE59 TAE60 TAE61 TAE62 TAE63 TAE64 TAE65 TAE66 TAE67 TAE68 TAE69 TAE70 TAE71 TAE72 TAE73 TAE74 TAE75 TAE76 TAE77 TAE78 TAE79 TAE80 TAE81 TAE82 TAE83 TAE84 TAE85 TAE86 TAE87 TAE88 TAE89 TAE90 TAE91 TAE92 TAE93 TAE94 TAE95 TAE96 TAE97 TAE98 TAE99 TAE100 TAE101 TAE102 TAE103 TAE104 TAE105 TAE106 TAE107 TAE108 TAE109 TAE110 TAE111 TAE112 TAE113 TAE114 TAE115 TAE116 TAE117 TAE118 TAE119 TAE120 TAE121 TAE122 TAE123 TAE124 TAE125 TAE126 TAE127 TAE128 TAE129 TAE130 TAE131 TAE132 TAE133 TAE134 TAE135 TAE136 TAE137 TAE138 TAE139 TAE140 TAE141 TAE142 TAE143 TAE144 TAE145 TAE146 nA nR nN nD nC nF nQ nE nG nH nI nP nL nK nM nS nT nY nV nW nAtomLAC +draft_27903_00001 11.998999999999988 31.972829514950796 -0.29867762293541444 0.4155113329743907 5.238121234108093 12.526027399814044 0.9473684210526315 3.0029999999999992 370.50531428463063 0 2 2.8899999999999997 5 13 28 0 55 0 0 2.8689999999999993 8.231160999999997 94.06880000000001 1 4 0 1 0 0 0 1 3 0 0 0 0.24055774042299644 148 1410 49 51.16103548201785 2.046441419280714 15.864848613069716 12.625757315430802 0 5.807354922057604 89.05 1 0.5 0.16666666666666669 4.763321281219133 3.4982700604631765 1.788854381999832 10.5026299094428 19.49026564955579 6.724576475773662 5.026097724552823 5.282134177669156 0.25 1.2247448713915894 1.3374806099528442 0 0 0 0 0 0 0 0 0 0 0 0 0 2 0 9 0 0 0 5 0 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 18.367346938775512 6 2.926681783824641 0.9473684210526315 2764.06 0.68 495 18.035169427003233 11.633612260190132 12.585011773045865 10.149488997775286 8.661029577245216 7.037803533555306 5.448998176497305 4.477725996254479 15.442909195344576 10.164138645853262 9.756755699663726 8.71292877163475 7.378571738257875 5.966061009714068 4.505373625023585 3.4303084845752543 7.059531826190106 11.83632617998915 17.168297136929258 5.5376159567128855 9.299597804595058 13.625691872445785 3.870563228081136 0.5892556509887896 1.0850425217611719 0.23848394329714995 2.2046948600622183 0.23853546734577902 0.8461193040458629 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_27903_00002 11.742301278483758 16.010427820957972 -0.42142836061441485 0.3773964591551916 3.8928311231300325 12.901404284335827 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 58.87670877629486 2.030231337113616 12.47503849566612 12.47503849566612 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 0.25364688940716357 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16.99627593139769 19.1028369440712 18.545214002479582 13.99627593139769 0.3034428424409543 -0.09535575259362483 -0.1239410934220643 0.06894567618420323 -0.001325990043857188 2 3 31.567795999999994 45.71620399999999 +draft_27903_00004 11.996233073965087 15.998260933661232 -0.35137942448715836 0.27872589037094647 3.7208454554512933 7.530777125019875 0.7272727272727273 4.358999999999999 184.27571979632265 0 9 2.4499999999999997 2 12 12 0 33 0 0 3.6959000000000004 13.659676810000002 54.1227 1 0 0 0 0 0 0 0 0 0 0 0 0.20255630395619476 48 354 10 24.66169074751534 1.897053134424257 4.763636906051976 4.763636906051976 0 4.584962500721156 37.3 0.8333333333333334 0.45454545454545453 0 2.170156536901524 0.09999999999999998 0 13.18512473533854 2.170156536901524 0 0 0 0 0.4999999999999999 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 8 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13 10.083333333333334 12 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/dev/null +++ b/processed_data/draft_27903/draft_27903_descriptors_isomeric_success.tsv @@ -0,0 +1,8 @@ +id Wlambda1.unity Wlambda2.unity Wlambda3.unity Wnu1.unity Wnu2.unity Wgamma1.unity Wgamma2.unity Wgamma3.unity Weta1.unity Weta2.unity Weta3.unity WT.unity WA.unity WV.unity WK.unity WG.unity WD.unity BCUTw.1l BCUTw.1h BCUTc.1l BCUTc.1h BCUTp.1l BCUTp.1h Fsp3 XLogP MW LipinskiFailures nRotB MLogP nAtomP nAtomLC nB nBase nAtom nAromBond naAromAtom ALogP ALogp2 AMR nAcid nSmallRings nAromRings nRingBlocks nAromBlocks nRings3 nRings4 nRings5 nRings6 nRings7 nRings8 nRings9 tpsaEfficiency Zagreb WPATH WPOL WTPT.1 WTPT.2 WTPT.3 WTPT.4 WTPT.5 VAdjMat VABC TopoPSA topoShape geomShape PetitjeanNumber MDEC.11 MDEC.12 MDEC.13 MDEC.14 MDEC.22 MDEC.23 MDEC.24 MDEC.33 MDEC.34 MDEC.44 MDEO.11 MDEO.12 MDEO.22 MDEN.11 MDEN.12 MDEN.13 MDEN.22 MDEN.23 MDEN.33 khs.sLi khs.ssBe khs.ssssBe khs.ssBH khs.sssB khs.ssssB khs.sCH3 khs.dCH2 khs.ssCH2 khs.tCH khs.dsCH khs.aaCH khs.sssCH khs.ddC khs.tsC khs.dssC khs.aasC khs.aaaC khs.ssssC khs.sNH3 khs.sNH2 khs.ssNH2 khs.dNH khs.ssNH khs.aaNH khs.tN khs.sssNH khs.dsN khs.aaN khs.sssN khs.ddsN khs.aasN khs.ssssN khs.sOH khs.dO khs.ssO khs.aaO khs.sF khs.sSiH3 khs.ssSiH2 khs.sssSiH khs.ssssSi khs.sPH2 khs.ssPH khs.sssP khs.dsssP khs.sssssP khs.sSH khs.dS khs.ssS khs.aaS khs.dssS khs.ddssS khs.sCl khs.sGeH3 khs.ssGeH2 khs.sssGeH khs.ssssGe khs.sAsH2 khs.ssAsH khs.sssAs khs.sssdAs khs.sssssAs khs.sSeH khs.dSe khs.ssSe khs.aaSe khs.dssSe khs.ddssSe khs.sBr khs.sSnH3 khs.ssSnH2 khs.sssSnH khs.ssssSn khs.sI khs.sPbH3 khs.ssPbH2 khs.sssPbH khs.ssssPb Kier1 Kier2 Kier3 HybRatio fragC FMF ECCEN SP.0 SP.1 SP.2 SP.3 SP.4 SP.5 SP.6 SP.7 VP.0 VP.1 VP.2 VP.3 VP.4 VP.5 VP.6 VP.7 SPC.4 SPC.5 SPC.6 VPC.4 VPC.5 VPC.6 SC.3 SC.4 SC.5 SC.6 VC.3 VC.4 VC.5 VC.6 SCH.3 SCH.4 SCH.5 SCH.6 SCH.7 VCH.3 VCH.4 VCH.5 VCH.6 VCH.7 C1SP1 C2SP1 C1SP2 C2SP2 C3SP2 C1SP3 C2SP3 C3SP3 C4SP3 ATSp1 ATSp2 ATSp3 ATSp4 ATSp5 ATSm1 ATSm2 ATSm3 ATSm4 ATSm5 ATSc1 ATSc2 ATSc3 ATSc4 ATSc5 nHBDon nHBAcc PPSA.1 PPSA.2 PPSA.3 PNSA.1 PNSA.2 PNSA.3 DPSA.1 DPSA.2 DPSA.3 FPSA.1 FPSA.2 FPSA.3 FNSA.1 FNSA.2 FNSA.3 WPSA.1 WPSA.2 WPSA.3 WNSA.1 WNSA.2 WNSA.3 RPCG RNCG RPCS RNCS THSA TPSA RHSA RPSA bpol apol MOMI.X MOMI.Y MOMI.Z MOMI.XY MOMI.XZ MOMI.YZ MOMI.R LOBMAX LOBMIN GRAV.1 GRAV.2 GRAV.3 GRAVH.1 GRAVH.2 GRAVH.3 GRAV.4 GRAV.5 GRAV.6 TAE0 TAE1 TAE2 TAE3 TAE4 TAE5 TAE6 TAE7 TAE8 TAE9 TAE10 TAE11 TAE12 TAE13 TAE14 TAE15 TAE16 TAE17 TAE18 TAE19 TAE20 TAE21 TAE22 TAE23 TAE24 TAE25 TAE26 TAE27 TAE28 TAE29 TAE30 TAE31 TAE32 TAE33 TAE34 TAE35 TAE36 TAE37 TAE38 TAE39 TAE40 TAE41 TAE42 TAE43 TAE44 TAE45 TAE46 TAE47 TAE48 TAE49 TAE50 TAE51 TAE52 TAE53 TAE54 TAE55 TAE56 TAE57 TAE58 TAE59 TAE60 TAE61 TAE62 TAE63 TAE64 TAE65 TAE66 TAE67 TAE68 TAE69 TAE70 TAE71 TAE72 TAE73 TAE74 TAE75 TAE76 TAE77 TAE78 TAE79 TAE80 TAE81 TAE82 TAE83 TAE84 TAE85 TAE86 TAE87 TAE88 TAE89 TAE90 TAE91 TAE92 TAE93 TAE94 TAE95 TAE96 TAE97 TAE98 TAE99 TAE100 TAE101 TAE102 TAE103 TAE104 TAE105 TAE106 TAE107 TAE108 TAE109 TAE110 TAE111 TAE112 TAE113 TAE114 TAE115 TAE116 TAE117 TAE118 TAE119 TAE120 TAE121 TAE122 TAE123 TAE124 TAE125 TAE126 TAE127 TAE128 TAE129 TAE130 TAE131 TAE132 TAE133 TAE134 TAE135 TAE136 TAE137 TAE138 TAE139 TAE140 TAE141 TAE142 TAE143 TAE144 TAE145 TAE146 nA nR nN nD nC nF nQ nE nG nH nI nP nL nK nM nS nT nY nV nW nAtomLAC +draft_27903_00001 11.998999999999988 31.972829514950796 -0.29867762293541444 0.4155113329743907 5.238121234108093 12.526027399814044 0.9473684210526315 3.0029999999999992 370.50531428463063 0 2 2.8899999999999997 5 13 28 0 55 0 0 2.8689999999999993 8.231160999999997 94.06880000000001 1 4 0 1 0 0 0 1 3 0 0 0 0.24055774042299644 148 1410 49 51.16103548201785 2.046441419280714 15.864848613069716 12.625757315430802 0 5.807354922057604 89.05 1 0.5 0.16666666666666669 4.763321281219133 3.4982700604631765 1.788854381999832 10.5026299094428 19.49026564955579 6.724576475773662 5.026097724552823 5.282134177669156 0.25 1.2247448713915894 1.3374806099528442 0 0 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1,15,26,60,75,86,89,104,134,146,159,197,214,222,236,245,254,285,288,292,325,347,381,400,414,453,474,492,499,508,566,586,606,609,610,626,666,676,692,698,703,712,746,752,757,772,782,783,815,820,851,923,948,949,951,952,964,1022 +draft_27903_00002 15,20,26,44,58,60,77,89,94,136,153,161,173,175,207,222,229,231,243,244,261,276,285,318,330,332,343,382,401,453,480,492,499,508,530,605,609,618,626,655,670,677,686,690,726,727,746,752,758,762,769,772,795,802,806,818,836,883,922,933,936,941,948,957,964,971,983,1009 +draft_27903_00003 20,62,94,107,153,196,207,225,231,269,283,329,390,399,454,508,531,556,626,662,707,727,755,778,781,826,948,994,1022 +draft_27903_00004 20,41,58,64,94,130,153,154,391,480,497,508,530,556,599,626,662,707,727,752,778,803,835,850,915,918,946,976 +draft_27903_00005 20,50,51,62,64,94,153,154,163,172,283,312,361,391,441,480,481,508,530,556,558,626,727,752,755,778,826,850,864,948,976,994 +draft_27903_00006 20,62,94,153,283,391,480,497,508,530,556,626,662,727,752,755,778,781,803,826,918,948,976,994 +draft_27903_00007 20,57,62,84,96,138,142,153,183,207,267,280,283,292,308,320,347,370,390,429,430,465,497,508,530,540,542,544,556,600,625,626,640,662,700,718,727,734,748,755,763,778,779,781,826,831,833,877,911,918,919,921,932,948,954,955,987,994,1019 +draft_27903_00008 20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994 +draft_27903_00009 20,50,62,64,94,101,137,153,154,186,283,295,312,361,391,396,480,481,497,508,530,556,588,599,626,662,727,741,752,778,803,826,850,864,897,918,948,976,994 +draft_27903_00010 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994 diff --git a/processed_data/draft_27903/draft_27903_fingerprints_ecfp6_isomeric_success.tsv b/processed_data/draft_27903/draft_27903_fingerprints_ecfp6_isomeric_success.tsv new file mode 100644 index 0000000..9b03951 --- /dev/null +++ b/processed_data/draft_27903/draft_27903_fingerprints_ecfp6_isomeric_success.tsv @@ -0,0 +1,8 @@ +id bits.on +draft_27903_00001 15,26,49,60,85,86,89,109,127,134,146,197,204,222,236,245,254,274,285,297,304,310,343,347,348,381,400,424,472,477,499,508,566,586,589,601,606,609,626,632,689,703,739,741,772,787,801,804,820,841,851,879,910,923,948,964,969,1022 +draft_27903_00002 5,15,20,26,35,39,49,60,64,76,85,87,89,94,118,120,152,153,163,170,180,182,207,222,228,231,252,261,281,285,290,316,326,351,368,370,391,401,408,420,424,437,480,499,508,530,552,594,602,609,626,664,690,710,726,727,752,753,758,759,772,802,818,860,936,948,949,964,976,999,1009 +draft_27903_00005 20,50,51,62,64,94,153,154,163,172,283,312,361,391,441,480,481,508,530,556,558,626,727,752,755,778,826,850,864,948,976,994 +draft_27903_00007 20,57,62,84,96,138,142,153,183,207,267,283,292,308,320,347,370,390,429,430,444,465,497,508,530,540,542,544,556,600,625,626,640,662,700,718,727,734,748,755,763,778,779,781,826,831,833,877,911,918,919,921,932,948,954,955,987,994,1019 +draft_27903_00008 20,50,51,62,64,94,101,137,153,154,172,186,283,295,312,321,391,396,441,480,481,508,530,588,626,727,741,752,778,826,850,864,897,948,976,994 +draft_27903_00009 20,50,62,64,94,101,137,153,154,186,283,295,312,361,391,396,480,481,497,508,530,556,588,599,626,662,727,741,752,778,803,826,850,864,897,918,948,976,994 +draft_27903_00010 20,50,62,64,94,153,154,283,312,361,391,480,481,497,508,530,556,558,599,626,662,727,752,755,778,781,803,826,850,864,918,948,976,994 diff --git a/processed_data/draft_27903/draft_27903_fingerprints_maccs_canonical_success.tsv b/processed_data/draft_27903/draft_27903_fingerprints_maccs_canonical_success.tsv new file mode 100644 index 0000000..51e832f --- /dev/null +++ b/processed_data/draft_27903/draft_27903_fingerprints_maccs_canonical_success.tsv @@ -0,0 +1,11 @@ +id bits.on +draft_27903_00001 39,40,48,55,58,60,61,66,67,69,73,88,91,96,102,105,106,108,112,115,116,118,124,126,127,128,129,130,132,136,139,140,143,145,146,147,148,149,150,152,154,157,159,160,163,164,165 +draft_27903_00002 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +draft_27903_00003 54,72,90,91,104,108,114,115,116,118,123,128,129,131,132,139,146,147,152,154,155,157,159,160,164 +draft_27903_00004 34,90,91,99,104,118,123,128,129,132,139,147,154,155,157,159,164 +draft_27903_00005 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_27903_00006 90,91,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_27903_00007 29,30,48,49,72,74,85,86,89,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +draft_27903_00008 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_27903_00009 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_27903_00010 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 diff --git a/processed_data/draft_27903/draft_27903_fingerprints_maccs_isomeric_success.tsv b/processed_data/draft_27903/draft_27903_fingerprints_maccs_isomeric_success.tsv new file mode 100644 index 0000000..0365ab6 --- /dev/null +++ b/processed_data/draft_27903/draft_27903_fingerprints_maccs_isomeric_success.tsv @@ -0,0 +1,8 @@ +id bits.on +draft_27903_00001 39,40,48,55,58,60,61,66,67,69,73,88,91,96,102,105,106,108,112,115,116,118,124,126,127,128,129,130,132,136,139,140,143,145,146,147,148,149,150,152,154,157,159,160,163,164,165 +draft_27903_00002 66,90,91,96,104,105,108,112,115,116,118,123,127,128,129,131,132,139,140,141,143,145,146,147,149,150,152,154,155,157,159,160,163,164,165 +draft_27903_00005 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_27903_00007 29,30,48,49,72,74,85,86,89,93,95,100,102,104,106,108,109,111,112,114,115,116,118,122,123,124,126,128,129,130,132,136,138,139,140,141,146,147,148,149,152,153,154,155,157,158,159,160,161,164 +draft_27903_00008 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_27903_00009 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 +draft_27903_00010 90,91,99,104,108,114,115,116,118,123,128,129,132,139,147,154,155,157,159,160,164 diff --git a/processed_data/draft_27903/draft_27903_fingerprints_pubchem_canonical_success.tsv b/processed_data/draft_27903/draft_27903_fingerprints_pubchem_canonical_success.tsv new file mode 100644 index 0000000..b48e055 --- /dev/null +++ b/processed_data/draft_27903/draft_27903_fingerprints_pubchem_canonical_success.tsv @@ -0,0 +1,11 @@ +id bits.on +draft_27903_00001 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,409,421,433,444,459,460,536,580,583,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,861 +draft_27903_00002 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_27903_00003 10,11,12,19,20,284,285,287,309,333,340,342,345,347,353,367,375,381,407,421,441,444,453,463,536,538,568,572,580,583,618,638,664,680,681,685,689,690,693,697,699,705 +draft_27903_00004 10,11,12,19,20,284,285,287,309,333,345,353,381,407,417,421,435,441,442,444,447,453,491,517,536,557,580,583,600,618,638,641,680,681,685,689,690,693,697,699,705 +draft_27903_00005 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689 +draft_27903_00006 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,421,441,444,453,536,580,583,618,638,680,681,685,689,690,693,697,699,705 +draft_27903_00007 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,421,426,441,444,453,457,536,541,567,568,572,580,583,615,638,640,660,663,664,680,681,685,689,690,693,697,699,705 +draft_27903_00008 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685 +draft_27903_00009 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +draft_27903_00010 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 diff --git a/processed_data/draft_27903/draft_27903_fingerprints_pubchem_isomeric_success.tsv b/processed_data/draft_27903/draft_27903_fingerprints_pubchem_isomeric_success.tsv new file mode 100644 index 0000000..3bce5c9 --- /dev/null +++ b/processed_data/draft_27903/draft_27903_fingerprints_pubchem_isomeric_success.tsv @@ -0,0 +1,8 @@ +id bits.on +draft_27903_00001 10,11,12,13,19,20,21,34,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,409,421,433,444,459,460,536,580,583,638,680,681,685,689,690,693,697,698,699,700,705,709,710,711,712,713,777,778,798,799,819,861 +draft_27903_00002 10,11,12,13,19,20,21,144,145,179,180,186,187,193,194,284,285,287,309,333,334,335,336,340,342,345,347,353,367,375,381,407,421,441,444,453,536,572,580,583,618,638,680,681,685,689,690,691,693,697,698,699,700,702,705,709,710,711,712,713,777,778,798,799,819,820,840,861 +draft_27903_00005 10,11,12,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689 +draft_27903_00007 10,11,12,13,15,19,20,21,31,284,285,286,287,309,315,333,340,342,345,346,347,352,353,366,367,375,381,391,392,406,407,408,412,421,426,441,444,453,457,536,541,567,568,572,580,583,615,638,640,660,663,664,680,681,685,689,690,693,697,699,705 +draft_27903_00008 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685 +draft_27903_00009 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 +draft_27903_00010 10,11,12,13,19,20,284,285,287,309,333,345,353,375,381,407,417,421,435,441,442,444,447,453,491,517,525,536,557,580,583,600,618,638,641,661,679,680,681,685,689,690,693,697,699,705 diff --git a/processed_data/draft_27903/draft_27903_gradient.tsv b/processed_data/draft_27903/draft_27903_gradient.tsv new file mode 100644 index 0000000..ada1ff8 --- /dev/null +++ b/processed_data/draft_27903/draft_27903_gradient.tsv @@ -0,0 +1,5 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.28 100 0 +1 0.28 90 10 +3 0.28 60 40 +18 0.28 0 100 diff --git a/processed_data/draft_27903/draft_27903_info.tsv b/processed_data/draft_27903/draft_27903_info.tsv new file mode 100644 index 0000000..7d47edf --- /dev/null +++ b/processed_data/draft_27903/draft_27903_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +draft_27903 Tsss Tsss diff --git a/processed_data/draft_27903/draft_27903_metadata.tsv b/processed_data/draft_27903/draft_27903_metadata.tsv new file mode 100644 index 0000000..67251ea --- /dev/null +++ b/processed_data/draft_27903/draft_27903_metadata.tsv @@ -0,0 +1,2 @@ +id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate column.t0 eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 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