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Add dataset dataset_80 #156

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merged 5 commits into from
Oct 14, 2024
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Add dataset dataset_80 #156

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b3d2ddb
added dataset dataset_80
Oct 11, 2024
ddfbfb9
Preprocessing draft_52580
actions-user Oct 11, 2024
c29168a
adapted name, dataset comment [no ci]
f-kretschmer Oct 14, 2024
52f6351
Merge branch 'master' into new_data_dataset_80
f-kretschmer Oct 14, 2024
f1a0607
[no ci] set IDs for newly submitted datasets: 0401; previously draft_…
actions-user Oct 14, 2024
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534 changes: 534 additions & 0 deletions processed_data/0401/0401_descriptors_canonical_success.tsv
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534 changes: 534 additions & 0 deletions processed_data/0401/0401_descriptors_isomeric_success.tsv
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534 changes: 534 additions & 0 deletions processed_data/0401/0401_fingerprints_ecfp6_canonical_success.tsv
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534 changes: 534 additions & 0 deletions processed_data/0401/0401_fingerprints_ecfp6_isomeric_success.tsv
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534 changes: 534 additions & 0 deletions processed_data/0401/0401_fingerprints_maccs_canonical_success.tsv
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534 changes: 534 additions & 0 deletions processed_data/0401/0401_fingerprints_maccs_isomeric_success.tsv
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534 changes: 534 additions & 0 deletions processed_data/0401/0401_fingerprints_pubchem_canonical_success.tsv
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534 changes: 534 additions & 0 deletions processed_data/0401/0401_fingerprints_pubchem_isomeric_success.tsv
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5 changes: 5 additions & 0 deletions processed_data/0401/0401_gradient.tsv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,5 @@
t [min] flow rate [ml/min] A [%] B [%]
0 0.28 99.5 0.5
4 0.28 30 70
4.5 0.28 2 98
5.4 0.28 2 98
2 changes: 2 additions & 0 deletions processed_data/0401/0401_info.tsv
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id url source comment authors name missing information mail
0401 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg ROASMI_80
2 changes: 2 additions & 0 deletions processed_data/0401/0401_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
0401 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 2 98 0 0
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Binary file added processed_data/0401/0401_report_isomeric.pdf
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534 changes: 534 additions & 0 deletions processed_data/0401/0401_rtdata_canonical_success.tsv
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534 changes: 534 additions & 0 deletions processed_data/0401/0401_rtdata_isomeric_success.tsv
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23 changes: 23 additions & 0 deletions processed_data/0401/0401_validation_qspr_outliers.tsv
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id error
0401_00210 2.033230644804549
0401_00215 1.3687561216572888
0401_00218 1.5370687323447152
0401_00219 1.2511274808618251
0401_00259 1.154579914061416
0401_00261 1.4960958584594564
0401_00270 2.1317594625699243
0401_00275 1.4419262600017775
0401_00278 2.6400695377507324
0401_00285 1.739848128696332
0401_00290 1.686849135977905
0401_00315 1.2866200627315263
0401_00371 1.8768715685744013
0401_00392 1.6534809556937675
0401_00414 1.9856302016788916
0401_00441 1.3672664962654317
0401_00447 1.2661413803610775
0401_00448 2.609366255002654
0401_00487 1.6333427736281827
0401_00494 1.777767586648066
0401_00499 1.6096938955966489
0401_00518 1.504107879598576
1 change: 1 addition & 0 deletions processed_data/studies.tsv
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Expand Up @@ -397,3 +397,4 @@ id name url pmid source method.type comment missing information authors mail
0398 ROASMI_19 10.1016/j.chroma.2011.01.060 Submitted by Fangyuan Sun David R. Baker a, Barbara Kasprzyk-Hordern
0399 ROASMI_52 10.1016/j.chroma.2012.12.030 Submitted by Fangyuan Sun R. Diaz, M. Ibáñez, J.V. Sancho, F. Hernández
0400 ROASMI_79 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg
0401 ROASMI_80 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg
5 changes: 5 additions & 0 deletions raw_data/0401/0401_gradient.tsv
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Original file line number Diff line number Diff line change
@@ -0,0 +1,5 @@
t [min] flow rate [ml/min] A [%] B [%]
0 0.28 99.5 0.5
4 0.28 30 70
4.5 0.28 2 98
5.4 0.28 2 98
2 changes: 2 additions & 0 deletions raw_data/0401/0401_info.tsv
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id url source comment authors name missing information mail
0401 10.1038/s41586-021-03707-9 Submitted by Fangyuan Sun Shuo Han, Will Van Treuren, Curt R. Fischer, Bryan D. Merrill, Brian C. DeFelice, Juan M. Sanchez, Steven K. Higginbottom, Leah Guthrie, Lalla A. Fall, Dylan Dodd, Michael A. Fischbach & Justin L. Sonnenburg ROASMI_80
2 changes: 2 additions & 0 deletions raw_data/0401/0401_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
0401 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 0 100 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 2.0 98.0 0 0 % % % %
30 changes: 30 additions & 0 deletions raw_data/0401/0401_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: '0401'
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