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Add dataset dataset_54 #177

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Oct 14, 2024
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Add dataset dataset_54 #177

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c0b70ac
added dataset dataset_54
Oct 13, 2024
d3ed4fd
Preprocessing draft_01362
actions-user Oct 13, 2024
0fc75d8
adapted name, dataset comment [no ci]
f-kretschmer Oct 14, 2024
5c593d5
Merge branch 'master' into new_data_dataset_54
f-kretschmer Oct 14, 2024
86a6984
[no ci] set IDs for newly submitted datasets: 0421; previously draft_…
actions-user Oct 14, 2024
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118 changes: 118 additions & 0 deletions processed_data/0421/0421_descriptors_canonical_success.tsv
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118 changes: 118 additions & 0 deletions processed_data/0421/0421_descriptors_isomeric_success.tsv
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118 changes: 118 additions & 0 deletions processed_data/0421/0421_fingerprints_ecfp6_canonical_success.tsv
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118 changes: 118 additions & 0 deletions processed_data/0421/0421_fingerprints_ecfp6_isomeric_success.tsv
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118 changes: 118 additions & 0 deletions processed_data/0421/0421_fingerprints_maccs_canonical_success.tsv
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118 changes: 118 additions & 0 deletions processed_data/0421/0421_fingerprints_maccs_isomeric_success.tsv
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118 changes: 118 additions & 0 deletions processed_data/0421/0421_fingerprints_pubchem_canonical_success.tsv
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118 changes: 118 additions & 0 deletions processed_data/0421/0421_fingerprints_pubchem_isomeric_success.tsv
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5 changes: 5 additions & 0 deletions processed_data/0421/0421_gradient.tsv
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t [min] flow rate [ml/min] A [%] B [%]
0 0.3 80 20
5 0.3 80 20
20 0.3 50 50
25 0.3 0 100
2 changes: 2 additions & 0 deletions processed_data/0421/0421_info.tsv
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id url source comment authors name missing information mail
0421 10.1016/j.aca.2011.01.006 Submitted by Fangyuan Sun Yves Moulard, Ludovic Bailly-Chouriberry, Sophie Boyer, Patrice Garcia, Marie-Agnès Popot, Yves Bonnaire ROASMI_54
2 changes: 2 additions & 0 deletions processed_data/0421/0421_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
0421 Waters SunFire C18 L1 150 2.1 3.5 35 0.3 1.1025 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 80 20 0 0 0 100 0 0
Binary file added processed_data/0421/0421_report_canonical.pdf
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Binary file added processed_data/0421/0421_report_isomeric.pdf
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118 changes: 118 additions & 0 deletions processed_data/0421/0421_rtdata_canonical_success.tsv
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118 changes: 118 additions & 0 deletions processed_data/0421/0421_rtdata_isomeric_success.tsv
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2 changes: 2 additions & 0 deletions processed_data/0421/0421_validation_qspr_outliers.tsv
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id error
0421_00105 12.314187917106741
1 change: 1 addition & 0 deletions processed_data/studies.tsv
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Expand Up @@ -417,3 +417,4 @@ id name url pmid source method.type comment missing information authors mail
0418 ROASMI_41 10.1016/j.aca.2019.02.001 Submitted by Fangyuan Sun Yezhen Huang, Yu Jiao, Yiqiao Gao, et al
0419 ROASMI_59 10.1038/s41597-019-0305-1 Submitted by Fangyuan Sun column temperature Olivier-Jimenez, D., Chollet-Krugler, M., Rondeau, D. et al.
0420 ROASMI_60 10.1038/s41597-019-0028-3 Submitted by Fangyuan Sun Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al
0421 ROASMI_54 10.1016/j.aca.2011.01.006 Submitted by Fangyuan Sun Yves Moulard, Ludovic Bailly-Chouriberry, Sophie Boyer, Patrice Garcia, Marie-Agnès Popot, Yves Bonnaire
5 changes: 5 additions & 0 deletions raw_data/0421/0421_gradient.tsv
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t [min] flow rate [ml/min] A [%] B [%]
0 0.3 80 20
5 0.3 80 20
20 0.3 50 50
25 0.3 0 100
2 changes: 2 additions & 0 deletions raw_data/0421/0421_info.tsv
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id url source comment authors name missing information mail
0421 10.1016/j.aca.2011.01.006 Submitted by Fangyuan Sun Yves Moulard, Ludovic Bailly-Chouriberry, Sophie Boyer, Patrice Garcia, Marie-Agnès Popot, Yves Bonnaire ROASMI_54
2 changes: 2 additions & 0 deletions raw_data/0421/0421_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.acn.unit eluent.B.h2o.unit eluent.B.acn.unit
0421 Waters SunFire C18 L1 150.0 2.1 3.5 35.0 0.3 100 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 80.0 20.0 0 0 0.0 100.0 0 0 % % % %
30 changes: 30 additions & 0 deletions raw_data/0421/0421_metadata.yaml
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column:
name: Waters SunFire C18
id: 2.1
temperature: 35
flowrate: 0.3
usp.code: L1
length: 150
particle.size: '3.5'
eluent:
A:
h2o:
value: 100
unit: '%'
acn:
value: 0
unit: '%'
formic:
value: 0.1
unit: '%'
B:
h2o:
value: 0
unit: '%'
acn:
value: 100
unit: '%'
formic:
value: 0.1
unit: '%'
id: '0421'
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