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Merged
f-kretschmer merged 10 commits into from
Sep 9, 2025
Merged

new dataset "Ion Pairing C18 HSS T3" #207

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9af1747
new dataset "Ion Pairing C18 HSS T3"
f-kretschmer Sep 4, 2025
2544e0f
Preprocessing draft_59657
actions-user Sep 4, 2025
835d5b6
Preprocessing draft_59657
actions-user Sep 4, 2025
def26ae
fixed SMILES
f-kretschmer Sep 4, 2025
f5651b3
Preprocessing draft_59657
actions-user Sep 4, 2025
da70f3a
Preprocessing draft_59657
actions-user Sep 5, 2025
1a5adfd
Preprocessing draft_59657
actions-user Sep 9, 2025
8bf8df2
PubChem seems to take a loss less requests, temporarily adapt limit
f-kretschmer Sep 9, 2025
0cd31d7
Preprocessing draft_59657
actions-user Sep 9, 2025
1c7b538
[no ci] set IDs for newly submitted datasets: 0438; previously draft_…
actions-user Sep 9, 2025
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215 changes: 215 additions & 0 deletions processed_data/0438/0438_descriptors_canonical_success.tsv
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150 changes: 150 additions & 0 deletions processed_data/0438/0438_descriptors_isomeric_success.tsv
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215 changes: 215 additions & 0 deletions processed_data/0438/0438_fingerprints_ecfp6_canonical_success.tsv
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150 changes: 150 additions & 0 deletions processed_data/0438/0438_fingerprints_ecfp6_isomeric_success.tsv
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215 changes: 215 additions & 0 deletions processed_data/0438/0438_fingerprints_maccs_canonical_success.tsv
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150 changes: 150 additions & 0 deletions processed_data/0438/0438_fingerprints_maccs_isomeric_success.tsv
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215 changes: 215 additions & 0 deletions processed_data/0438/0438_fingerprints_pubchem_canonical_success.tsv
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150 changes: 150 additions & 0 deletions processed_data/0438/0438_fingerprints_pubchem_isomeric_success.tsv
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9 changes: 9 additions & 0 deletions processed_data/0438/0438_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 0.25 100 0
2 0.25 100 0
7 0.25 67.7 32.3
14 0.25 63.7 36.3
26 0.25 9.1 90.9
30 0.25 9.1 90.9
31 0.25 100 0
40 0.25 100 0
2 changes: 2 additions & 0 deletions processed_data/0438/0438_info.tsv
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id url source comment authors name missing information method.type
0438 S. De Craemer, A. Schurmans, B. Ghesquière Ion Pairing C18 HSS T3 RP
2 changes: 2 additions & 0 deletions processed_data/0438/0438_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
0438 Waters ACQUITY Premier HSS T3 L1 150 2.1 1.8 40 0.25 1.323 95 5 0 0 0 0 0 0 0 0 15 mM 0 0 0 0 0 0 0 0 0 0 10 mM 0 0 0 100 0 0 0 0 0 0 0 0 0 mM 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 0 100 0 0 0 100 0 0 0
26 changes: 26 additions & 0 deletions processed_data/0438/0438_metadata.yaml
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id: '0438'
column:
name: Waters ACQUITY Premier HSS T3
usp.code: L1
length: 150
id: 2.1
particle.size: 1.8
temperature: 40
flowrate: 0.25
t0: 1.323
eluent:
A:
h2o: 95
meoh: 5
acetic:
value: 15
unit: mM
tribut:
value: 10
unit: mM
B:
meoh: 100
acetic:
unit: mM
tribut:
unit: mM
Binary file added processed_data/0438/0438_report_canonical.pdf
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Binary file added processed_data/0438/0438_report_isomeric.pdf
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215 changes: 215 additions & 0 deletions processed_data/0438/0438_rtdata_canonical_success.tsv
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66 changes: 66 additions & 0 deletions processed_data/0438/0438_rtdata_isomeric_failed.tsv
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id name formula rt smiles.std status inchi.std inchikey.std
0438_00001 1-(malonylamino)cyclopropane-1-carboxylic acid C7H9NO5 14.55 missing SMILES
0438_00002 1-Aminocyclopropanecarboxylic acid C4H7NO2 1.54 missing SMILES
0438_00003 2,3-dihydroxybenzoic acid C7H6O4 14.29 missing SMILES
0438_00005 2-Phosphoglyceric-acid C3H7O7P 15.841 missing SMILES
0438_00006 2-phosphoglycolic acid C2H5O6P 2.73 missing SMILES
0438_00011 4-Hydroxyproline C5H9NO3 1.51 missing SMILES
0438_00016 Acetoacetic acid C4H6O3 10.4 missing SMILES
0438_00019 Aconitic acid (cis and/or trans) C6H6O6 18.604 missing SMILES
0438_00020 Adenosine 2',3'-cyclic phosphate C10H12N5O6P 12.16 missing SMILES
0438_00024 alpha-Ketoglutaric acid C5H6O5 15.292 missing SMILES
0438_00025 Alpha-Ketoisovaleric acid C5H8O3 12.77 missing SMILES
0438_00030 Beta-Alanine C3H7NO2 1.37 missing SMILES
0438_00033 Capric-acid C10H20O2 28.18 missing SMILES
0438_00034 Caproic-acid C6H12O2 21.26 missing SMILES
0438_00035 Caprylic-acid C8H16O2 25.82 missing SMILES
0438_00044 Citric-acid C6H8O7 17.223 missing SMILES
0438_00047 Creatine C4H9N3O2 1.6 missing SMILES
0438_00061 Dihydroxyacetone-phosphate C3H7O6P 11.015 missing SMILES
0438_00062 Dimethylsulfoxide C2H6SO 1.87 missing SMILES
0438_00063 DL-2-Hydroxyglutaric acid C5H8O5 15.759 missing SMILES
0438_00072 Galactose-6-phosphate C6H13O9P 8.59 missing SMILES
0438_00073 Gamma-Aminobutyric acid C4H9NO2 1.28 missing SMILES
0438_00075 Gentisic acid C7H6O4 14.29 missing SMILES
0438_00080 Glycerol-3-phosphate C3H9O6P 9.708 missing SMILES
0438_00081 Glycine C2H5NO2 1.43 missing SMILES
0438_00086 Glycocholic acid 3-sulfate C26H43NO9S 26.17 missing SMILES
0438_00092 Heptanoic acid C7H14O2 23.78 missing SMILES
0438_00095 myo-inositol C6H12O6 1.439 missing SMILES
0438_00100 Hexose C6H12O6 10.291 missing SMILES
0438_00105 Indole-3-propionic acid C11H11NO2 20.36 missing SMILES
0438_00110 Isocitric-acid C6H8O7 17.822 missing SMILES
0438_00111 Isopentenyl-pyrophosphate C5H12O7P2 21.95 missing SMILES
0438_00112 dimethylallyl-pyrophosphate C5H12O7P2 21.95 missing SMILES
0438_00113 Isovaleric acid C5H10O2 16.42 missing SMILES
0438_00114 Itaconic-acid C5H6O4 14.6 missing SMILES
0438_00115 Ketoleucine C6H10O3 18.31 missing SMILES
0438_00116 4-(Methylthio)-2-oxobutyric acid C5H8O3S 14.7 missing SMILES
0438_00121 Lauric-acid C12H24O2 29.76 missing SMILES
0438_00144 Malonate C3H4O4 13.62 missing SMILES
0438_00151 Mevalonate C6O4H12 10.5 missing SMILES
0438_00153 Mevalonate-pyrophosphate C6H14O10P2 19.21 missing SMILES
0438_00154 Mevalonic acid C6H12O4 10.5 missing SMILES
0438_00155 Myristic acid d27 C14H28O2 30.281 missing SMILES
0438_00156 Myristic-acid C14H28O2 32.512 missing SMILES
0438_00157 N-(5-hydro-5-methyl-4-imidazolon-2-yl)-ornithine C9H16N4O3 1.4 missing SMILES
0438_00158 N-Carboxymethyllysine C8H16N2O4 1.39 missing SMILES
0438_00164 DL-3-Hydroxybutyric acid C4H8O3 9.76 missing SMILES
0438_00166 Nonanoic acid C9H18O2 27.12 missing SMILES
0438_00168 Orotic acid C5H4N2O4 10.486 missing SMILES
0438_00169 Oxiglutathione C20H32N6O12S2 14.905 missing SMILES
0438_00170 Palmitic-acid C16H32O2 31.692 missing SMILES
0438_00178 Phosphoenolpyruvic-acid C3H5O6P 17.182 missing SMILES
0438_00182 Pyrophosphate H4P2O7 16.64 missing SMILES
0438_00184 Pyruvic-acid C3H4O3 10.708 missing SMILES
0438_00188 Stearic-acid C18H36O2 33.564 missing SMILES
0438_00190 Suberic acid C8H14O4 16.28 missing SMILES
0438_00191 Succinic-acid C4H6O4 14.065 missing SMILES
0438_00193 Taurine C2H7NO3S 1.49 missing SMILES
0438_00200 Tetrahydrobiopterin C9H15N5O3 1.5 missing SMILES
0438_00202 Tridecanoic acid C13H26O2 30.3 missing SMILES
0438_00204 UAMC-3203 C25H37N5O2S 24.4 missing SMILES
0438_00207 Undecanoic acid C11H22O2 28.97 missing SMILES
0438_00209 Uridine-diphosphate-hexose C15H24N2O17P2 15.837 missing SMILES
0438_00213 Valeric acid C5H10O2 17.37 missing SMILES
0438_00214 Xylulose-5-phosphate C5H11O8P 9.61 missing SMILES
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