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Update flow rate and values in gradient data #239

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Merged
f-kretschmer merged 4 commits into from
May 11, 2026
Merged

Update flow rate and values in gradient data #239

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659df23
Update flow rate and values in gradient data
albertogilf May 6, 2026
5b29612
Preprocessing 0428
actions-user May 6, 2026
36fac07
Update gradient data in 0428_gradient.tsv
albertogilf May 8, 2026
06e3c20
Preprocessing 0428
actions-user May 8, 2026
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6 changes: 3 additions & 3 deletions processed_data/0428/0428_gradient.tsv
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Original file line number Diff line number Diff line change
@@ -1,4 +1,4 @@
t [min] flow rate [ml/min] A [%] B [%]
0 -0.72 98 2
14 -0.72 0 100
17 -0.72 0 100
0 98 2
14 0 100
17 0 100
4 changes: 2 additions & 2 deletions processed_data/0428/0428_metadata.tsv
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Original file line number Diff line number Diff line change
@@ -1,2 +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.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
0428 Phenomenex Kinetex C18 L1 150 2.1 1.7 30 0 100 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 0 100 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98 2 0 0 0 100 0 0
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
0428 Phenomenex Kinetex C18 L1 150 2.1 1.7 30 0 100 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 0 100 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98 2 0 0 0 100 0 0
Binary file modified processed_data/0428/0428_report_canonical.pdf
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Binary file modified processed_data/0428/0428_report_isomeric.pdf
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4 changes: 2 additions & 2 deletions processed_data/0428/0428_rtdata_isomeric_success.tsv
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Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,7 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi
0428_00048 C18H24O3 7.86 C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=C(C=C34)O)O InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 DILDHNKDVHLEQB-XSSYPUMDSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA)
0428_00049 C21H30O5 7.97 C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O InChI=1S/C21H30O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h11-12,14-17,19,22,25H,2-10H2,1H3/t12-,14+,15+,16-,17+,19-,20+,21-/m1/s1 IIBOWSHDTFRYKU-HLQMJBJHSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA)
0428_00050 C18H22O3 7.97 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C[C@@H](C4=C3C=CC(=C4)O)O InChI=1S/C18H22O3/c1-18-7-6-12-11-3-2-10(19)8-14(11)16(20)9-13(12)15(18)4-5-17(18)21/h2-3,8,12-13,15-16,19-20H,4-7,9H2,1H3/t12-,13-,15+,16+,18+/m1/s1 HTORTGVWUGQTHQ-WUAUYOTNSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA)
0428_00051 C19H28O3 8.0 C[C@]12CC[C@@H](C[C@@H]1CC(=O)[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,17+,18+,19+/m1/s1 ONVVZSHYQMOXLN-ZVMDJWLLSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA)
0428_00051 C19H28O3 8 C[C@]12CC[C@@H](C[C@@H]1CC(=O)[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-14,17,20H,3-10H2,1-2H3/t11-,12+,13+,14+,17+,18+,19+/m1/s1 ONVVZSHYQMOXLN-ZVMDJWLLSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA)
0428_00052 C19H28O3 8.01 C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@@H](C4=O)O)C)O InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-16,20-21H,4-10H2,1-2H3/t12-,13+,14-,15-,16-,18-,19-/m0/s1 QQIVKFZWLZJXJT-HLUDHZFRSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA)
0428_00053 C21H28O5 8.03 C[C@]12CCC3C(C1CC[C@@H]2C(=O)CO)CCC4=CC(=O)CC[C@]34C(=O)O InChI=1S/C21H28O5/c1-20-8-7-16-14(15(20)4-5-17(20)18(24)11-22)3-2-12-10-13(23)6-9-21(12,16)19(25)26/h10,14-17,22H,2-9,11H2,1H3,(H,25,26)/t14?,15?,16?,17-,20+,21-/m1/s1 RUPOMAOZPOVHQZ-TTYNRZOGSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA)
0428_00054 C19H28O3 8.03 C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=O)[C@@H]4O)C)O InChI=1S/C19H28O3/c1-18-7-5-12(20)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(21)17(19)22/h3,12-15,17,20,22H,4-10H2,1-2H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1 AKRBLZKRYPEVIK-PEMPUTJUSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA)
Expand Down Expand Up @@ -147,7 +147,7 @@ id name formula rt smiles.std inchi.std inchikey.std classyfire.kingdom classyfi
0428_00146 C19H28O2 10.89 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@@H](C4)O)C InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1 FMGSKLZLMKYGDP-USOAJAOKSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA)
0428_00147 C21H30O3 10.9 CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1 DBPWSSGDRRHUNT-CEGNMAFCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA)
0428_00148 C19H26O2 10.98 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CCC(=O)C4)C InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,14-16H,4-11H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 SQGZFRITSMYKRH-QAGGRKNESA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA)
0428_00149 C21H36O3 11.0 C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1 SCPADBBISMMJAW-UHHUKTEYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA)
0428_00149 C21H36O3 11 C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1 SCPADBBISMMJAW-UHHUKTEYSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Pregnane steroids (CHEMONTID:0003569) Gluco/mineralocorticoids, progestogins and derivatives (CHEMONTID:0001468) NA (NA)
0428_00150 C19H28O2 11.17 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CC[C@H](C4)O)C InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14+,15+,16+,18+,19+/m1/s1 FMGSKLZLMKYGDP-HKQXQEGQSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Androstane steroids (CHEMONTID:0003568) Androgens and derivatives (CHEMONTID:0001467) NA (NA)
0428_00151 C19H24O3 11.26 C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)O InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1 WHEUWNKSCXYKBU-QPWUGHHJSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Estrane steroids (CHEMONTID:0001466) Estrogens and derivatives (CHEMONTID:0003570) NA (NA)
0428_00152 C21H34O3 11.3 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O InChI=1S/C21H34O3/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(19(24)12-22)21(16,2)10-8-17(15)20/h13-18,22-23H,3-12H2,1-2H3/t13-,14+,15-,16-,17-,18+,20-,21-/m0/s1 CYKYBWRSLLXBOW-GDYGHMJCSA-N Organic compounds (CHEMONTID:0000000) Lipids and lipid-like molecules (CHEMONTID:0000012) Steroids and steroid derivatives (CHEMONTID:0000258) Hydroxysteroids (CHEMONTID:0001295) 21-hydroxysteroids (CHEMONTID:0003095) NA (NA)
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5 changes: 3 additions & 2 deletions processed_data/0428/0428_validation_qspr_outliers.tsv
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id error
0428_00001 1.8743774538377531
0428_00136 1.7824077318015537
0428_00001 2.1028525319738725
0428_00090 1.7425867953322527
0428_00136 2.366364271307292
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