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Add dataset dataset_52 #154

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Preprocessing draft_43009
actions-user committed Oct 11, 2024
commit 83af1a13cb71373685a561019f797e71cd532b1d

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4 changes: 4 additions & 0 deletions processed_data/draft_43009/draft_43009_gradient.tsv
Original file line number Diff line number Diff line change
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t [min] flow rate [ml/min] A [%] B [%]
0 0.3 90 10
14 0.3 10 90
16 0.3 10 90
2 changes: 2 additions & 0 deletions processed_data/draft_43009/draft_43009_info.tsv
Original file line number Diff line number Diff line change
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id url source comment authors name missing information mail
draft_43009 10.1016/j.chroma.2012.12.030 R. Diaz, M. Ibáñez, J.V. Sancho, F. Hernández dataset_52 Submitted by Fangyuan Sun
2 changes: 2 additions & 0 deletions processed_data/draft_43009/draft_43009_metadata.tsv
Original file line number Diff line number Diff line change
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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_43009 Waters ACQUITY UPLC BEH C18 L1 100 2.1 1.7 60 0.3 0.735 100 0 0 0 0 0 0 0 0 0.01 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.01 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90 10 0 0 10 90 0 0
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102 changes: 102 additions & 0 deletions processed_data/draft_43009/draft_43009_rtdata_canonical_success.tsv

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102 changes: 102 additions & 0 deletions processed_data/draft_43009/draft_43009_rtdata_isomeric_success.tsv

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Original file line number Diff line number Diff line change
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id error
draft_43009_00088 4.007441857372872
1 change: 1 addition & 0 deletions processed_data/studies.tsv
Original file line number Diff line number Diff line change
@@ -389,3 +389,4 @@ id name url pmid source method.type comment missing information authors mail
0390 Brungs_NIH MZmine RP C. Brungs, R. Schmid, T. Pluskal
0391 Brungs_MCE MZmine RP C. Brungs, R. Schmid, T. Pluskal
0392 UIUC_Carver Dataset - La Frano RP M. R. La Frano
draft_43009 dataset_52 10.1016/j.chroma.2012.12.030 Submitted by Fangyuan Sun R. Diaz, M. Ibáñez, J.V. Sancho, F. Hernández
2 changes: 2 additions & 0 deletions raw_data/draft_43009/draft_43009_metadata.tsv
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id column.name column.usp.code column.length column.id column.particle.size column.temperature column.flowrate eluent.A.h2o eluent.A.meoh eluent.A.acn eluent.A.iproh eluent.A.acetone eluent.A.hex eluent.A.chcl3 eluent.A.ch2cl2 eluent.A.hept eluent.A.formic eluent.A.formic.unit eluent.A.acetic eluent.A.acetic.unit eluent.A.trifluoroacetic eluent.A.trifluoroacetic.unit eluent.A.phosphor eluent.A.phosphor.unit eluent.A.nh4ac eluent.A.nh4ac.unit eluent.A.nh4form eluent.A.nh4form.unit eluent.A.nh4carb eluent.A.nh4carb.unit eluent.A.nh4bicarb eluent.A.nh4bicarb.unit eluent.A.nh4f eluent.A.nh4f.unit eluent.A.nh4oh eluent.A.nh4oh.unit eluent.A.trieth eluent.A.trieth.unit eluent.A.triprop eluent.A.triprop.unit eluent.A.tribut eluent.A.tribut.unit eluent.A.nndimethylhex eluent.A.nndimethylhex.unit eluent.A.medronic eluent.A.medronic.unit eluent.A.pH eluent.B.h2o eluent.B.meoh eluent.B.acn eluent.B.iproh eluent.B.acetone eluent.B.hex eluent.B.chcl3 eluent.B.ch2cl2 eluent.B.hept eluent.B.formic eluent.B.formic.unit eluent.B.acetic eluent.B.acetic.unit eluent.B.trifluoroacetic eluent.B.trifluoroacetic.unit eluent.B.phosphor eluent.B.phosphor.unit eluent.B.nh4ac eluent.B.nh4ac.unit eluent.B.nh4form eluent.B.nh4form.unit eluent.B.nh4carb eluent.B.nh4carb.unit eluent.B.nh4bicarb eluent.B.nh4bicarb.unit eluent.B.nh4f eluent.B.nh4f.unit eluent.B.nh4oh eluent.B.nh4oh.unit eluent.B.trieth eluent.B.trieth.unit eluent.B.triprop eluent.B.triprop.unit eluent.B.tribut eluent.B.tribut.unit eluent.B.nndimethylhex eluent.B.nndimethylhex.unit eluent.B.medronic eluent.B.medronic.unit eluent.B.pH eluent.C.h2o eluent.C.meoh eluent.C.acn eluent.C.iproh eluent.C.acetone eluent.C.hex eluent.C.chcl3 eluent.C.ch2cl2 eluent.C.hept eluent.C.formic eluent.C.formic.unit eluent.C.acetic eluent.C.acetic.unit eluent.C.trifluoroacetic eluent.C.trifluoroacetic.unit eluent.C.phosphor eluent.C.phosphor.unit eluent.C.nh4ac eluent.C.nh4ac.unit eluent.C.nh4form eluent.C.nh4form.unit eluent.C.nh4carb eluent.C.nh4carb.unit eluent.C.nh4bicarb eluent.C.nh4bicarb.unit eluent.C.nh4f eluent.C.nh4f.unit eluent.C.nh4oh eluent.C.nh4oh.unit eluent.C.trieth eluent.C.trieth.unit eluent.C.triprop eluent.C.triprop.unit eluent.C.tribut eluent.C.tribut.unit eluent.C.nndimethylhex eluent.C.nndimethylhex.unit eluent.C.medronic eluent.C.medronic.unit eluent.C.pH eluent.D.h2o eluent.D.meoh eluent.D.acn eluent.D.iproh eluent.D.acetone eluent.D.hex eluent.D.chcl3 eluent.D.ch2cl2 eluent.D.hept eluent.D.formic eluent.D.formic.unit eluent.D.acetic eluent.D.acetic.unit eluent.D.trifluoroacetic eluent.D.trifluoroacetic.unit eluent.D.phosphor eluent.D.phosphor.unit eluent.D.nh4ac eluent.D.nh4ac.unit eluent.D.nh4form eluent.D.nh4form.unit eluent.D.nh4carb eluent.D.nh4carb.unit eluent.D.nh4bicarb eluent.D.nh4bicarb.unit eluent.D.nh4f eluent.D.nh4f.unit eluent.D.nh4oh eluent.D.nh4oh.unit eluent.D.trieth eluent.D.trieth.unit eluent.D.triprop eluent.D.triprop.unit eluent.D.tribut eluent.D.tribut.unit eluent.D.nndimethylhex eluent.D.nndimethylhex.unit eluent.D.medronic eluent.D.medronic.unit eluent.D.pH gradient.start.A gradient.start.B gradient.start.C gradient.start.D gradient.end.A gradient.end.B gradient.end.C gradient.end.D eluent.A.h2o.unit eluent.A.meoh.unit eluent.B.h2o.unit eluent.B.meoh.unit
draft_43009 Waters ACQUITY UPLC BEH C18 L1 100.0 2.1 1.7 60.0 0.3 100 0 0 0 0 0 0 0 0 0.01 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.01 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 90.0 10.0 0 0 10.0 90.0 0 0 % % % %
204 changes: 102 additions & 102 deletions raw_data/draft_43009/draft_43009_rtdata.tsv

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102 changes: 102 additions & 0 deletions raw_data/draft_43009/draft_43009_rtdata.tsv.old
Original file line number Diff line number Diff line change
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rt comment id pubchem.cid pubchem.smiles.isomeric
2.05 draft_43009_00001 1983 CC(=O)NC1=CC=C(C=C1)O
2.09 draft_43009_00002 5215 C1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N
2.26 draft_43009_00003 1576 CC(C(=O)C1=CC=CC=C1)NC
2.64 draft_43009_00004 5353635 C1COCCN1CC2CN(C(=O)O2)/N=C/C3=CC=C(O3)[N+](=O)[O-]
2.7 draft_43009_00005 4831 CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)O
2.8 draft_43009_00006 3007 CC(CC1=CC=CC=C1)N
2.83 draft_43009_00007 40024 CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO
2.83 draft_43009_00008 135408659 CCNC1=NC(=NC(=O)N1)NCC
2.96 draft_43009_00009 5353636 C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]
2.97 draft_43009_00010 1614 CC(CC1=CC2=C(C=C1)OCO2)N
3.02 draft_43009_00011 1615 CC(CC1=CC2=C(C=C1)OCO2)NC
3.05 draft_43009_00012 10836 C[C@@H](CC1=CC=CC=C1)NC
3.09 draft_43009_00013 5360521 C/C(=N\OC(=O)NC)/SC
3.13 draft_43009_00014 3000540 CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)O)O)O)[C@@H](C)O
3.15 draft_43009_00015 5578 COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
3.19 draft_43009_00016 622973 CC1=NN=C(S1)N=S(=O)(C2=CC=C(C=C2)N)O
3.44 draft_43009_00017 135398745 CC1=CC2=C(S1)NC3=CC=CC=C3N=C2N4CCN(CC4)C
3.48 draft_43009_00018 105039 CCNC(C)CC1=CC2=C(C=C1)OCO2
3.48 draft_43009_00019 2151 CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N
3.59 draft_43009_00020 5327 CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C
3.89 draft_43009_00021 25429 COC(=O)NC1=NC2=CC=CC=C2N1
3.91 draft_43009_00022 5329 CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N
3.93 draft_43009_00023 135398733 CCNC1=NC(=O)NC(=N1)NC(C)C
4.08 draft_43009_00024 448223 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O
4.3 draft_43009_00025 5289268 C1C[C@@H]2[C@H]([C@H](C[C@H]1[NH2+]2)OC(=O)C3=CC=CC=C3)C(=O)[O-]
4.63 draft_43009_00026 3082 CNC(=O)CSP(=S)(OC)OC
4.66 draft_43009_00027 446220 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC
4.8 draft_43009_00028 5430 C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3
4.8 draft_43009_00029 338 C1=CC=C(C(=C1)C(=O)O)O
5.14 draft_43009_00030 644007 COC(=O)[C@@H]1[C@H]2CC[C@H](N2)C[C@@H]1OC(=O)C3=CC=CC=C3
5.25 draft_43009_00031 135495928 CCNC1=NC(=O)NC(=N1)NC(C)(C)C
5.67 draft_43009_00032 4628 CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O
5.78 draft_43009_00033 644006 CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3
5.92 draft_43009_00034 153829292 COC(=O)C1=CC=C(C=C1)O
5.93 draft_43009_00035 2724362 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1
6.04 draft_43009_00036 15558498 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C(=C1)O[C@@H]5[C@]4(C=CO5)O
6.2 draft_43009_00037 447043 CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)C)O)(C)O
6.25 draft_43009_00038 185719 CC(C)(C)NC1=NC(=NC(=N1)N)OC
6.34 draft_43009_00039 5656 CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
6.35 draft_43009_00040 14421 COC1=C2C3=C(C(=O)OCC3)C(=O)OC2=C4C5C=COC5OC4=C1
6.4 draft_43009_00041 19988 COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O
6.4 draft_43009_00042 8571 C1=CC(=C(C=C1O)O)C(=O)C2=C(C=C(C=C2)O)O
6.66 draft_43009_00043 2328 CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O
6.76 draft_43009_00044 2724360 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5CCO[C@@H]5OC4=C1
6.96 draft_43009_00045 5756 C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
7.08 draft_43009_00046 5904 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
7.1 draft_43009_00047 4421 CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O
7.15 draft_43009_00048 186907 COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C=CO[C@@H]5OC4=C1
7.47 draft_43009_00049 5388962 CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O
7.48 draft_43009_00050 2566 CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C
7.54 draft_43009_00051 8434 CCOC(=O)C1=CC=C(C=C1)O
7.55 draft_43009_00052 4594 CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC
7.79 draft_43009_00053 31645 CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C
7.81 draft_43009_00054 6129 CNC(=O)OC1=CC=CC2=CC=CC=C21
8.1 draft_43009_00055 2554 C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N
8.19 draft_43009_00056 6196 CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
8.5 draft_43009_00057 12560 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
8.83 draft_43009_00058 36679 CC(C)C1=CC=C(C=C1)NC(=O)N(C)C
8.84 draft_43009_00059 5280440 CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC
8.97 draft_43009_00060 7175 CCCOC(=O)C1=CC=C(C=C1)O
9.06 draft_43009_00061 13709 COC1=NN(C(=O)S1)CSP(=S)(OC)OC
9.07 draft_43009_00062 36584 CCNC1=NC(=NC(=N1)OC)NC(C)(C)C
9.07 draft_43009_00063 10093830 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)COC(=O)C
9.09 draft_43009_00064 42586 CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)COC
9.27 draft_43009_00065 54687 CC[C@H](C)C(=O)O[C@H]1C[C@@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)O
9.48 draft_43009_00066 2733487 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
9.5 draft_43009_00067 3825 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
9.74 draft_43009_00068 156391 C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O
9.78 draft_43009_00069 84029 CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)O)(C)O
9.95 draft_43009_00070 16248 CC1=CC(=CC(=C1SC)C)OC(=O)NC
9.99 draft_43009_00071 6915744 CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
9.99 draft_43009_00072 5870 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
10.01 draft_43009_00073 5284461 CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C
10.02 draft_43009_00074 3034285 CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC
10.08 draft_43009_00075 57495718 CC12CC[C@H]3[C@H]([C@@H]1CC[C@@]2(C#C)O)CCC4=C3C=CC(=C4)O
10.27 draft_43009_00076 7184 CCCCOC(=O)C1=CC=C(C=C1)O
10.29 draft_43009_00077 448537 CC/C(=C(/CC)\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)O
10.3 draft_43009_00078 3749 CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
10.34 draft_43009_00079 5281576 C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1
10.4 draft_43009_00080 66416 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
10.42 draft_43009_00081 16653 CCSC(=O)N1CCCCCC1
10.56 draft_43009_00082 60846 CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@@H](C(C)C)C(=O)O
10.62 draft_43009_00083 13450 CCNC1=NC(=NC(=N1)SC)NC(C)(C)C
10.62 draft_43009_00084 3001028 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
10.65 draft_43009_00085 8381 CCOP(=S)(OCC)OC1=NN(C(=O)C=C1)C2=CC=CC=C2
11.01 draft_43009_00086 4004 CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC
11.01 draft_43009_00087 2733489 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
11.1 draft_43009_00088 4632 COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O
11.4 draft_43009_00089 86367 CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3
11.46 draft_43009_00090 2268 COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1
11.5 draft_43009_00091 11683 CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
11.68 draft_43009_00092 6279 C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
11.77 draft_43009_00093 250948 CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC(=C)[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
11.8 draft_43009_00094 3672 CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
11.91 draft_43009_00095 3017 CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C
12.03 draft_43009_00096 34526 CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C
12.75 draft_43009_00097 3463 CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O
13.08 draft_43009_00098 50367 CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2
13.37 draft_43009_00099 91753 CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3
13.91 draft_43009_00100 108207 CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C(=O)O)O
14.2 draft_43009_00101 54454 CCC(C)(C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@@H]3C[C@H](CC(=O)O3)O)C
1 change: 1 addition & 0 deletions raw_data/studies.tsv
Original file line number Diff line number Diff line change
@@ -389,3 +389,4 @@ id name url pmid source method.type comment missing information authors mail
0390 Brungs_NIH MZmine RP C. Brungs, R. Schmid, T. Pluskal
0391 Brungs_MCE MZmine RP C. Brungs, R. Schmid, T. Pluskal
0392 UIUC_Carver Dataset - La Frano RP M. R. La Frano
draft_43009 dataset_52 10.1016/j.chroma.2012.12.030 Submitted by Fangyuan Sun R. Diaz, M. Ibáñez, J.V. Sancho, F. Hernández