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Add dataset ROASMI_66 #193

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merged 6 commits into from
Nov 18, 2024
Merged

Add dataset ROASMI_66 #193

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7b1408c
added dataset ROASMI_66
Nov 15, 2024
35a733f
Preprocessing draft_45277
actions-user Nov 15, 2024
72e5473
properly sort SMILES into isomeric and canonical
f-kretschmer Nov 15, 2024
13f52dc
Preprocessing draft_45277
actions-user Nov 15, 2024
a7efce1
Merge branch 'master' into new_data_ROASMI_66
f-kretschmer Nov 18, 2024
b161fa7
[no ci] set IDs for newly submitted datasets: 0433; previously draft_…
actions-user Nov 18, 2024
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212 changes: 212 additions & 0 deletions processed_data/0433/0433_descriptors_canonical_success.tsv
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115 changes: 115 additions & 0 deletions processed_data/0433/0433_descriptors_isomeric_success.tsv
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212 changes: 212 additions & 0 deletions processed_data/0433/0433_fingerprints_ecfp6_canonical_success.tsv
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115 changes: 115 additions & 0 deletions processed_data/0433/0433_fingerprints_ecfp6_isomeric_success.tsv
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212 changes: 212 additions & 0 deletions processed_data/0433/0433_fingerprints_maccs_canonical_success.tsv
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115 changes: 115 additions & 0 deletions processed_data/0433/0433_fingerprints_maccs_isomeric_success.tsv
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212 changes: 212 additions & 0 deletions processed_data/0433/0433_fingerprints_pubchem_canonical_success.tsv
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115 changes: 115 additions & 0 deletions processed_data/0433/0433_fingerprints_pubchem_isomeric_success.tsv
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5 changes: 5 additions & 0 deletions processed_data/0433/0433_gradient.tsv
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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 95 5
1 0.3 95 5
20 0.3 5 95
25 0.3 5 95
2 changes: 2 additions & 0 deletions processed_data/0433/0433_info.tsv
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id authors name url comment
0433 Tobias Bruderer , Emmanuel Varesio , Gérard Hopfgartner ROASMI_66 10.1016/j.jchromb.2017.07.016. mobile phase A was 5 mM ammonium formate in water with an adjusted pH of 3.0 by the addition of formic acid., Submitted by Fangyuan Sun
2 changes: 2 additions & 0 deletions processed_data/0433/0433_metadata.tsv
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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
0433 Merck Supelco Ascentis Express C18 L1 100 2.1 2.7 40 0.3 0.735 100 0 0 0 0 0 0 0 0 0 0 0 0 0 5 mM 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 0 0 mM 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95 5 0 0 5 95 0 0
20 changes: 20 additions & 0 deletions processed_data/0433/0433_metadata.yaml
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id: '0433'
column:
name: Merck Supelco Ascentis Express C18
usp.code: L1
length: 100
id: 2.1
particle.size: 2.7
temperature: 40
flowrate: 0.3
t0: 0.735
eluent:
A:
h2o: 100
nh4form:
value: 5
unit: mM
B:
meoh: 100
nh4form:
unit: mM
Binary file added processed_data/0433/0433_report_canonical.pdf
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Binary file added processed_data/0433/0433_report_isomeric.pdf
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212 changes: 212 additions & 0 deletions processed_data/0433/0433_rtdata_canonical_success.tsv
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98 changes: 98 additions & 0 deletions processed_data/0433/0433_rtdata_isomeric_failed.tsv
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id name formula rt smiles.std status inchi.std inchikey.std
0433_00001 C4H11NO2 0.6 missing SMILES
0433_00002 C5H9N3 0.6 missing SMILES
0433_00008 C2H7NO2S 0.7 missing SMILES
0433_00009 C4H9NO2 0.7 missing SMILES
0433_00010 C8H12N2O2 0.7 missing SMILES
0433_00015 C7H8N2O 0.7 missing SMILES
0433_00017 C4H9NO2 0.7 missing SMILES
0433_00018 C9H13NO3 0.7 missing SMILES
0433_00019 C5H11N3O2 0.7 missing SMILES
0433_00022 C5H11NO2 0.7 missing SMILES
0433_00025 C3H7NO2 0.7 missing SMILES
0433_00030 C7H12N2O3 0.7 missing SMILES
0433_00034 C5H11NO2 0.7 missing SMILES
0433_00035 C2H7N3 0.7 missing SMILES
0433_00040 C4H9NO2S 0.7 missing SMILES
0433_00042 C7H14N2O4 0.7 missing SMILES
0433_00050 C3H9N 0.7 missing SMILES
0433_00052 C2H7NO3S 0.7 missing SMILES
0433_00055 C3H9NO 0.7 missing SMILES
0433_00056 C10H19N5O7 0.7 missing SMILES
0433_00058 C4H4N2O2 0.7 missing SMILES
0433_00061 C4H6N4O 0.7 missing SMILES
0433_00064 C5H5N5 0.8 missing SMILES
0433_00065 C4H7NO3 0.8 missing SMILES
0433_00067 C6H7N5 0.9 missing SMILES
0433_00068 C7H5NO4 0.9 missing SMILES
0433_00069 C6H5NO2 0.9 missing SMILES
0433_00070 C10H12N2O4 1 missing SMILES
0433_00071 C6H13NO2 1 missing SMILES
0433_00074 C5H11NO2 1 missing SMILES
0433_00075 C8H11NO2 1 missing SMILES
0433_00076 C6H5NO2 1 missing SMILES
0433_00080 C6H13NO2 1.2 missing SMILES
0433_00082 C10H12N5O6P 1.2 missing SMILES
0433_00083 C8H11NO 1.2 missing SMILES
0433_00085 C6H7N5 1.3 missing SMILES
0433_00086 C4H7NO 1.3 missing SMILES
0433_00087 C8H10NO6P 1.3 missing SMILES
0433_00088 C5H4N4 1.3 missing SMILES
0433_00092 C6H5NO3 1.4 missing SMILES
0433_00095 C9H10N2O3 1.6 missing SMILES
0433_00096 C10H12N2O 1.6 missing SMILES
0433_00098 C9H13NO2 1.7 missing SMILES
0433_00100 C9H11NO3 1.7 missing SMILES
0433_00106 C5H9NO 2.1 missing SMILES
0433_00108 C7H8N4O3 2.2 missing SMILES
0433_00109 C4H10O3PS 2.3 missing SMILES
0433_00110 C6H8N2O2 2.3 missing SMILES
0433_00111 C7H9N5 2.4 missing SMILES
0433_00112 C7H10O4 2.5 missing SMILES
0433_00114 C7H8N4O3 2.6 missing SMILES
0433_00118 C5H8O4 2.8 missing SMILES
0433_00120 C14H22N2O3 2.8 missing SMILES
0433_00123 C7H13NO3 3.4 missing SMILES
0433_00125 C10H12N2 3.4 missing SMILES
0433_00126 C6H10O2 3.5 missing SMILES
0433_00127 C7H12O3 3.6 missing SMILES
0433_00128 C7H7NO 3.6 missing SMILES
0433_00129 C8H6O4 3.8 missing SMILES
0433_00131 C9H9NO3 3.9 missing SMILES
0433_00132 C12H14N2O2 4 missing SMILES
0433_00134 C10H7NO2 4.1 missing SMILES
0433_00135 C8H10N4O3 4.1 missing SMILES
0433_00137 C6H10O2 4.3 missing SMILES
0433_00139 C10H11NO3 4.6 missing SMILES
0433_00143 C17H22N2O 5.8 missing SMILES
0433_00144 C12H11N7 5.8 missing SMILES
0433_00148 C11H11NO3 6.4 missing SMILES
0433_00150 C11H13NO2 7.1 missing SMILES
0433_00151 C8H14O4 7.2 missing SMILES
0433_00152 C13H16N2O2 7.4 missing SMILES
0433_00154 C14H6O8 8.3 missing SMILES
0433_00155 C9H11NO2 8.4 missing SMILES
0433_00157 C11H11NO2 9.2 missing SMILES
0433_00158 C16H21NO2 9.2 missing SMILES
0433_00160 C9H16O4 9.3 missing SMILES
0433_00161 C17H21NO 9.5 missing SMILES
0433_00163 C8H7NO 9.8 missing SMILES
0433_00164 C10H12O3 9.9 missing SMILES
0433_00165 C15H10O4 9.9 missing SMILES
0433_00166 C17H19N3O3S 10.3 missing SMILES
0433_00168 C15H10O6 10.8 missing SMILES
0433_00169 C27H38N2O4 10.8 missing SMILES
0433_00170 C15H14O5 10.9 missing SMILES
0433_00171 C15H10O5 11 missing SMILES
0433_00172 C19H24N2 11.4 missing SMILES
0433_00174 C15H10O6 11.6 missing SMILES
0433_00175 C10H12O2 11.7 missing SMILES
0433_00177 C11H20O4 12.6 missing SMILES
0433_00184 C12H22O4 13.9 missing SMILES
0433_00186 C12H24O3 14.2 missing SMILES
0433_00191 C13H24O4 15 missing SMILES
0433_00194 C13H18O2 16 missing SMILES
0433_00199 C12H24O3 16.5 missing SMILES
0433_00200 C34H38N4O6 16.7 missing SMILES
0433_00201 C36H38N4O8 17 missing SMILES
0433_00209 C34H38N4O4 20.7 missing SMILES
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