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Add dataset dataset_62 #185

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merged 5 commits into from
Oct 14, 2024
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Add dataset dataset_62 #185

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0532b87
added dataset dataset_62
Oct 13, 2024
f365e00
Preprocessing draft_23062
actions-user Oct 13, 2024
cf1be6d
handled missing information; adapted name, dataset comment [no ci]
f-kretschmer Oct 14, 2024
adc8f40
Merge branch 'master' into new_data_dataset_62
f-kretschmer Oct 14, 2024
a3966e3
[no ci] set IDs for newly submitted datasets: 0428; previously draft_…
actions-user Oct 14, 2024
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181 changes: 181 additions & 0 deletions processed_data/0428/0428_descriptors_canonical_success.tsv
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181 changes: 181 additions & 0 deletions processed_data/0428/0428_descriptors_isomeric_success.tsv
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181 changes: 181 additions & 0 deletions processed_data/0428/0428_fingerprints_ecfp6_canonical_success.tsv
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181 changes: 181 additions & 0 deletions processed_data/0428/0428_fingerprints_ecfp6_isomeric_success.tsv
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181 changes: 181 additions & 0 deletions processed_data/0428/0428_fingerprints_maccs_canonical_success.tsv
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181 changes: 181 additions & 0 deletions processed_data/0428/0428_fingerprints_maccs_isomeric_success.tsv
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181 changes: 181 additions & 0 deletions processed_data/0428/0428_fingerprints_pubchem_canonical_success.tsv
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181 changes: 181 additions & 0 deletions processed_data/0428/0428_fingerprints_pubchem_isomeric_success.tsv
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4 changes: 4 additions & 0 deletions processed_data/0428/0428_gradient.tsv
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t [min] flow rate [ml/min] A [%] B [%]
0 -0.72 98 2
14 -0.72 0 100
17 -0.72 0 100
2 changes: 2 additions & 0 deletions processed_data/0428/0428_info.tsv
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id url source comment authors name missing information mail
0428 10.3390/metabo9050085 Submitted by Fangyuan Sun Codesido, S., Randazzo, G.M., Lehmann, F., González-Ruiz, V., García, A., Xenarios, I., Liechti, R., Bridge, A., Boccard, J., Rudaz, S ROASMI_62 flowrate
2 changes: 2 additions & 0 deletions processed_data/0428/0428_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
0428 Phenomenex Kinetex C18 L1 150.0 2.1 1.7 30.0 100 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 98.0 2.0 0 0 0.0 100.0 0 0 % % % %
Binary file added processed_data/0428/0428_report_canonical.pdf
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Binary file added processed_data/0428/0428_report_isomeric.pdf
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181 changes: 181 additions & 0 deletions processed_data/0428/0428_rtdata_canonical_success.tsv
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181 changes: 181 additions & 0 deletions processed_data/0428/0428_rtdata_isomeric_success.tsv
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3 changes: 3 additions & 0 deletions processed_data/0428/0428_validation_qspr_outliers.tsv
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id error
0428_00001 1.8743774538377531
0428_00136 1.7824077318015537
1 change: 1 addition & 0 deletions processed_data/studies.tsv
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Expand Up @@ -424,3 +424,4 @@ id name url pmid source method.type comment missing information authors mail
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.
0428 ROASMI_62 10.3390/metabo9050085 Submitted by Fangyuan Sun flowrate Codesido, S., Randazzo, G.M., Lehmann, F., González-Ruiz, V., García, A., Xenarios, I., Liechti, R., Bridge, A., Boccard, J., Rudaz, S
4 changes: 4 additions & 0 deletions raw_data/0428/0428_gradient.tsv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,4 @@
t [min] flow rate [ml/min] A [%] B [%]
0 -0.72 98 2
14 -0.72 0 100
17 -0.72 0 100
2 changes: 2 additions & 0 deletions raw_data/0428/0428_info.tsv
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id url source comment authors name missing information mail
0428 10.3390/metabo9050085 Submitted by Fangyuan Sun Codesido, S., Randazzo, G.M., Lehmann, F., González-Ruiz, V., García, A., Xenarios, I., Liechti, R., Bridge, A., Boccard, J., Rudaz, S ROASMI_62 flowrate
2 changes: 2 additions & 0 deletions raw_data/0428/0428_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
0428 Phenomenex Kinetex C18 L1 150.0 2.1 1.7 30.0 100 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 98.0 2.0 0 0 0.0 100.0 0 0 % % % %
29 changes: 29 additions & 0 deletions raw_data/0428/0428_metadata.yaml
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column:
name: Phenomenex Kinetex C18
id: 2.1
temperature: 30
usp.code: L1
length: 150
particle.size: '1.7'
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: '0428'
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