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Add dataset dataset_50 #184

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merged 5 commits into from
Oct 14, 2024
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Add dataset dataset_50 #184

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67cae57
added dataset dataset_50
Oct 13, 2024
7f9e659
Preprocessing draft_23062
actions-user Oct 13, 2024
d6c8e3b
adapted name, dataset comment [no ci]
f-kretschmer Oct 14, 2024
b8b3897
Merge branch 'master' into new_data_dataset_50
f-kretschmer Oct 14, 2024
401b0a4
[no ci] set IDs for newly submitted datasets: 0427; previously draft_…
actions-user Oct 14, 2024
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99 changes: 99 additions & 0 deletions processed_data/0427/0427_descriptors_canonical_success.tsv
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99 changes: 99 additions & 0 deletions processed_data/0427/0427_descriptors_isomeric_success.tsv
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99 changes: 99 additions & 0 deletions processed_data/0427/0427_fingerprints_ecfp6_canonical_success.tsv
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99 changes: 99 additions & 0 deletions processed_data/0427/0427_fingerprints_ecfp6_isomeric_success.tsv
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99 changes: 99 additions & 0 deletions processed_data/0427/0427_fingerprints_maccs_canonical_success.tsv
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99 changes: 99 additions & 0 deletions processed_data/0427/0427_fingerprints_maccs_isomeric_success.tsv
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99 changes: 99 additions & 0 deletions processed_data/0427/0427_fingerprints_pubchem_canonical_success.tsv
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99 changes: 99 additions & 0 deletions processed_data/0427/0427_fingerprints_pubchem_isomeric_success.tsv
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4 changes: 4 additions & 0 deletions processed_data/0427/0427_gradient.tsv
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t [min] flow rate [ml/min] A [%] B [%]
0 0.3 95 5
30 0.3 5 95
50 0.3 5 95
2 changes: 2 additions & 0 deletions processed_data/0427/0427_info.tsv
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id url source comment authors name missing information mail
0427 10.1007/s11356-017-9929-x Submitted by Fangyuan Sun Chau, H.T.C., Kadokami, K., Ifuku, T. et al. ROASMI_50
2 changes: 2 additions & 0 deletions processed_data/0427/0427_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
0427 GL Sciences Inertsil ODS-4 L1 150 2.1 3 40 0.3 1.1025 100 0 0 0 0 0 0 0 0 0 0 0 0 5 mM 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 0 0 0 5 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 0 95 5 0 0 5 95 0 0
Binary file added processed_data/0427/0427_report_canonical.pdf
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Binary file added processed_data/0427/0427_report_isomeric.pdf
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99 changes: 99 additions & 0 deletions processed_data/0427/0427_rtdata_canonical_success.tsv
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99 changes: 99 additions & 0 deletions processed_data/0427/0427_rtdata_isomeric_success.tsv
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4 changes: 4 additions & 0 deletions processed_data/0427/0427_validation_qspr_outliers.tsv
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id error
0427_00042 8.076488999298205
0427_00058 7.270099799643617
0427_00080 12.29567441189321
1 change: 1 addition & 0 deletions processed_data/studies.tsv
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Expand Up @@ -423,3 +423,4 @@ id name url pmid source method.type comment missing information authors mail
0424 ROASMI_28 10.1016/j.chroma.2012.03.059 Submitted by Fangyuan Sun Imma Ferrer, E. Michael Thurman
0425 ROASMI_70 10.1016/j.jhazmat.2019.121713 Submitted by Fangyuan Sun general flowrate, can be obtained from gradient data Mengling Tang, Yanhui Ao, Peifang Wang, Chao Wang
0426 ROASMI_23 10.1039/c6ra10883k Submitted by Fangyuan Sun Changliang Yao, Wenzhi Yang Wei Si, Huiqin Pan, Shi Qiu, Jia Wu, Xiaojian Shi, Ruihong Feng, Wanying Wu and Dean Guo
0427 ROASMI_50 10.1007/s11356-017-9929-x Submitted by Fangyuan Sun Chau, H.T.C., Kadokami, K., Ifuku, T. et al.
4 changes: 4 additions & 0 deletions raw_data/0427/0427_gradient.tsv
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t [min] flow rate [ml/min] A [%] B [%]
0 0.3 95 5
30 0.3 5 95
50 0.3 5 95
2 changes: 2 additions & 0 deletions raw_data/0427/0427_info.tsv
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id url source comment authors name missing information mail
0427 10.1007/s11356-017-9929-x Submitted by Fangyuan Sun Chau, H.T.C., Kadokami, K., Ifuku, T. et al. ROASMI_50
2 changes: 2 additions & 0 deletions raw_data/0427/0427_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
0427 GL Sciences Inertsil ODS-4 L1 150.0 2.1 3 40.0 0.3 100 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 0 100 0 0 0 0 0 0 0 0.0 0 0 0 5 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 0 95.0 5.0 0 0 5.0 95.0 0 0 % % % %
30 changes: 30 additions & 0 deletions raw_data/0427/0427_metadata.yaml
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column:
name: GL Sciences Inertsil ODS-4
id: 2.1
temperature: 40
flowrate: 0.3
usp.code: L1
length: 150
particle.size: '3'
eluent:
A:
h2o:
value: 100
unit: '%'
meoh:
value: 0
unit: '%'
nh4ac:
value: 5
unit: mM
B:
h2o:
value: 0
unit: '%'
meoh:
value: 100
unit: '%'
nh4ac:
value: 5
unit: mM
id: '0427'
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