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Add dataset ROASMI_84 #186

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Oct 14, 2024
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Add dataset ROASMI_84 #186

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f264bc7
added dataset ROASMI_84
Oct 14, 2024
ae69e75
Preprocessing draft_23062
actions-user Oct 14, 2024
13f5328
adapted dataset comment [no ci]
f-kretschmer Oct 14, 2024
ce27e08
Merge branch 'master' into new_data_ROASMI_84
f-kretschmer Oct 14, 2024
05dec6c
[no ci] set IDs for newly submitted datasets: 0429; previously draft_…
actions-user Oct 14, 2024
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805 changes: 805 additions & 0 deletions processed_data/0429/0429_descriptors_canonical_success.tsv
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805 changes: 805 additions & 0 deletions processed_data/0429/0429_descriptors_isomeric_success.tsv
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805 changes: 805 additions & 0 deletions processed_data/0429/0429_fingerprints_ecfp6_canonical_success.tsv
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805 changes: 805 additions & 0 deletions processed_data/0429/0429_fingerprints_ecfp6_isomeric_success.tsv
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805 changes: 805 additions & 0 deletions processed_data/0429/0429_fingerprints_maccs_canonical_success.tsv
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805 changes: 805 additions & 0 deletions processed_data/0429/0429_fingerprints_maccs_isomeric_success.tsv
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805 changes: 805 additions & 0 deletions processed_data/0429/0429_fingerprints_pubchem_canonical_success.tsv
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805 changes: 805 additions & 0 deletions processed_data/0429/0429_fingerprints_pubchem_isomeric_success.tsv
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6 changes: 6 additions & 0 deletions processed_data/0429/0429_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 0.3 99.5 0.5
0.1 0.3 99.5 0.5
10 0.3 20 80
10.1 0.4 0.5 99.5
12 0.4 0.5 99.5
2 changes: 2 additions & 0 deletions processed_data/0429/0429_info.tsv
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id url source comment authors name missing information mail
0429 10.1021/acs.analchem.9b05765 Submitted by Fangyuan Sun Paolo Bonini,Tobias Kind,Hiroshi Tsugawa,Dinesh Kumar Barupal,Oliver Fiehn ROASMI_84
2 changes: 2 additions & 0 deletions processed_data/0429/0429_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
0429 Waters ACQUITY UPLC BEH C18 L1 100 2.1 1.7 40 0.35 0.63 100 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 0.1 % 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 99.5 0.5 0 0 0.5 99.5 0 0
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Binary file added processed_data/0429/0429_report_isomeric.pdf
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805 changes: 805 additions & 0 deletions processed_data/0429/0429_rtdata_canonical_success.tsv
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805 changes: 805 additions & 0 deletions processed_data/0429/0429_rtdata_isomeric_success.tsv
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56 changes: 56 additions & 0 deletions processed_data/0429/0429_validation_qspr_outliers.tsv
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id error
0429_00001 1.5720737973806829
0429_00003 1.6021538716321213
0429_00007 1.8236492772758948
0429_00028 1.4160872641168978
0429_00065 1.7153201388781572
0429_00066 1.740314211980551
0429_00073 2.6620491756529634
0429_00077 1.7568133646367663
0429_00096 1.8513938734798754
0429_00118 1.6024343690390106
0429_00132 1.4196544696166309
0429_00136 4.325170273010491
0429_00155 2.042019782485838
0429_00205 1.7453671430106996
0429_00211 2.099001802634478
0429_00217 1.537703698115091
0429_00223 1.4168185258523636
0429_00237 2.9677988398924082
0429_00253 2.2674536844413016
0429_00309 3.3321976216687768
0429_00344 1.4974004402287502
0429_00418 1.4229743137671007
0429_00449 1.7724723908129643
0429_00472 2.0281538112660713
0429_00488 1.5845672166097327
0429_00491 1.6539423501268615
0429_00498 2.9041986447218453
0429_00509 1.9867677181239456
0429_00512 1.974165425293342
0429_00515 1.6071265659194118
0429_00538 1.785955773720251
0429_00553 1.9661052367928873
0429_00584 2.62960836161461
0429_00587 2.1082189890999263
0429_00592 1.448546992832492
0429_00663 2.3675421171199176
0429_00665 2.894655172151782
0429_00666 1.5098812433217192
0429_00676 1.9881482875207688
0429_00679 1.6448059503366785
0429_00683 2.113355713331309
0429_00698 1.6896315312166115
0429_00700 1.9120732366246687
0429_00723 1.5294697271747788
0429_00729 2.5060264558508827
0429_00732 1.7896644436581948
0429_00749 1.6250073380225398
0429_00753 2.070846678551006
0429_00755 3.0684616674500393
0429_00757 2.0596350009801023
0429_00772 2.0721332536923684
0429_00777 2.569704187025665
0429_00789 1.4272008429574523
0429_00800 1.6048796286169367
0429_00804 1.989666448200742
1 change: 1 addition & 0 deletions processed_data/studies.tsv
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Expand Up @@ -425,3 +425,4 @@ id name url pmid source method.type comment missing information authors mail
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
0429 ROASMI_84 10.1021/acs.analchem.9b05765 Submitted by Fangyuan Sun Paolo Bonini,Tobias Kind,Hiroshi Tsugawa,Dinesh Kumar Barupal,Oliver Fiehn
6 changes: 6 additions & 0 deletions raw_data/0429/0429_gradient.tsv
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t [min] flow rate [ml/min] A [%] B [%]
0 0.3 99.5 0.5
0.1 0.3 99.5 0.5
10 0.3 20 80
10.1 0.4 0.5 99.5
12 0.4 0.5 99.5
2 changes: 2 additions & 0 deletions raw_data/0429/0429_info.tsv
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id url source comment authors name missing information mail
0429 10.1021/acs.analchem.9b05765 Submitted by Fangyuan Sun Paolo Bonini,Tobias Kind,Hiroshi Tsugawa,Dinesh Kumar Barupal,Oliver Fiehn ROASMI_84
2 changes: 2 additions & 0 deletions raw_data/0429/0429_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.A.heptafluorobutyric eluent.A.heptafluorobutyric.unit 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.B.heptafluorobutyric eluent.B.heptafluorobutyric.unit 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.C.heptafluorobutyric eluent.C.heptafluorobutyric.unit 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 eluent.D.heptafluorobutyric eluent.D.heptafluorobutyric.unit 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
0429 Waters ACQUITY UPLC BEH C18 L1 100.0 2.1 1.7 40.0 0.35 100 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 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 0 0 0 99.5 0.5 0 0 0.5 99.5 0 0 % % % %
30 changes: 30 additions & 0 deletions raw_data/0429/0429_metadata.yaml
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column:
name: Waters ACQUITY UPLC BEH C18
id: 2.1
temperature: 40
flowrate: 0.35
usp.code: L1
length: 100
particle.size: '1.7'
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: 0.1
unit: '%'
id: '0429'
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