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Add dataset dataset_60 #176

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Oct 14, 2024
Merged

Add dataset dataset_60 #176

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57077d9
added dataset dataset_60
Oct 13, 2024
5aa4292
Preprocessing draft_01362
actions-user Oct 13, 2024
a364aff
adapted name, dataset comment [no ci]
f-kretschmer Oct 14, 2024
df02b13
Merge branch 'master' into new_data_dataset_60
f-kretschmer Oct 14, 2024
7a2b947
[no ci] set IDs for newly submitted datasets: 0420; previously draft_…
actions-user Oct 14, 2024
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170 changes: 170 additions & 0 deletions processed_data/0420/0420_descriptors_canonical_success.tsv
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170 changes: 170 additions & 0 deletions processed_data/0420/0420_descriptors_isomeric_success.tsv
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170 changes: 170 additions & 0 deletions processed_data/0420/0420_fingerprints_ecfp6_canonical_success.tsv
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170 changes: 170 additions & 0 deletions processed_data/0420/0420_fingerprints_ecfp6_isomeric_success.tsv
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170 changes: 170 additions & 0 deletions processed_data/0420/0420_fingerprints_maccs_canonical_success.tsv
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170 changes: 170 additions & 0 deletions processed_data/0420/0420_fingerprints_maccs_isomeric_success.tsv
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170 changes: 170 additions & 0 deletions processed_data/0420/0420_fingerprints_pubchem_canonical_success.tsv
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170 changes: 170 additions & 0 deletions processed_data/0420/0420_fingerprints_pubchem_isomeric_success.tsv
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3 changes: 3 additions & 0 deletions processed_data/0420/0420_gradient.tsv
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t [min] flow rate [ml/min] A [%] B [%]
0 0.25 95 5
30 0.25 0 100
2 changes: 2 additions & 0 deletions processed_data/0420/0420_info.tsv
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id url source comment authors name missing information mail
0420 10.1038/s41597-019-0028-3 Submitted by Fangyuan Sun Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al ROASMI_60
2 changes: 2 additions & 0 deletions processed_data/0420/0420_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
0420 Waters SunFire C18 L1 150 2.1 3.5 25 0.25 1.323 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0 100 0 0
Binary file added processed_data/0420/0420_report_canonical.pdf
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Binary file added processed_data/0420/0420_report_isomeric.pdf
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170 changes: 170 additions & 0 deletions processed_data/0420/0420_rtdata_canonical_success.tsv
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170 changes: 170 additions & 0 deletions processed_data/0420/0420_rtdata_isomeric_success.tsv
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13 changes: 13 additions & 0 deletions processed_data/0420/0420_validation_qspr_outliers.tsv
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id error
0420_00009 7.201631500451883
0420_00031 7.204499747248548
0420_00033 12.318652845928932
0420_00077 8.794758936794421
0420_00160 7.358797556728149
0420_00161 9.984997348965251
0420_00162 10.18499734896525
0420_00163 8.016733519690959
0420_00165 8.482674469577088
0420_00166 12.47007529721381
0420_00168 14.589924492819502
0420_00169 10.986055623814664
1 change: 1 addition & 0 deletions processed_data/studies.tsv
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Expand Up @@ -416,3 +416,4 @@ id name url pmid source method.type comment missing information authors mail
0417 ROASMI_45 10.1038/s41592-019-0358-2 Submitted by Fangyuan Sun flowrate:0.3-0.4 Tsugawa, H., Nakabayashi, R., Mori, T. et al
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
3 changes: 3 additions & 0 deletions raw_data/0420/0420_gradient.tsv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,3 @@
t [min] flow rate [ml/min] A [%] B [%]
0 0.25 95 5
30 0.25 0 100
2 changes: 2 additions & 0 deletions raw_data/0420/0420_info.tsv
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id url source comment authors name missing information mail
0420 10.1038/s41597-019-0028-3 Submitted by Fangyuan Sun Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al ROASMI_60
2 changes: 2 additions & 0 deletions raw_data/0420/0420_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
0420 Waters SunFire C18 L1 150.0 2.1 3.5 25.0 0.25 100 0 0 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 0 0 0 0.0 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0 100.0 0 0 % % % %
30 changes: 30 additions & 0 deletions raw_data/0420/0420_metadata.yaml
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column:
name: Waters SunFire C18
id: 2.1
temperature: 25
flowrate: 0.25
usp.code: L1
length: 150
particle.size: '3.5'
eluent:
A:
h2o:
value: 100
unit: '%'
meoh:
value: 0
unit: '%'
formic:
value: 0.1
unit: '%'
B:
h2o:
value: 0
unit: '%'
meoh:
value: 100
unit: '%'
formic:
value: 0
unit: '%'
id: '0420'
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