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Update gradient data in 0055_gradient.tsv #236

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Merged
f-kretschmer merged 4 commits into from
Apr 23, 2026
Merged

Update gradient data in 0055_gradient.tsv #236

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de70aeb
Update gradient data in 0055_gradient.tsv
albertogilf Apr 21, 2026
c2d40b9
Preprocessing 0055
actions-user Apr 21, 2026
1b94af2
Revert "Preprocessing 0055"
f-kretschmer Apr 23, 2026
bbb2a8a
0055 gradient also fixed in other files
f-kretschmer Apr 23, 2026
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13 changes: 11 additions & 2 deletions processed_data/0055/0055_gradient.tsv
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,3 +1,12 @@
t [min] A [%] B [%] C [%] D [%] flow rate [ml/min]
0 100 0 0 0
7 0 100 0 0
0.0 95 5 0 0 0.5
1.0 92 8 0 0 0.5
2.0 85 15 0 0 0.6
3.0 60 40 0 0 0.7
4.0 30 70 0 0 0.8
4.5 0 100 0 0 1.0
5.0 0 100 0 0 1.2
6.4 0 100 0 0 1.2
6.6 95 5.0 0 0 1.0
6.8 95 5.0 0 0 0.5
7.0 95 5.0 0 0 0.5
2 changes: 1 addition & 1 deletion processed_data/0055/0055_metadata.tsv
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Open in desktop
Original file line number Diff line number Diff line change
@@ -1,2 +1,2 @@
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.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
0055 Waters ACQUITY UPLC HSS T3 L1 100 2.1 1.8 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 3 0 0 30 70 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100 0 0 0 0 100 0 0
0055 Waters ACQUITY UPLC HSS T3 L1 100 2.1 1.8 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 3 0 0 30 70 0 0 0 0 0 0 0.1 % 0 0 0 0 0 0 0 0 0 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 95 5 0 0
13 changes: 11 additions & 2 deletions raw_data/0055/0055_gradient.tsv
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,3 +1,12 @@
t [min] A [%] B [%] C [%] D [%] flow rate [ml/min]
0 100 0 0 0 NA
7 0 100 0 0 NA
0.0 95 5 0 0 0.5
1.0 92 8 0 0 0.5
2.0 85 15 0 0 0.6
3.0 60 40 0 0 0.7
4.0 30 70 0 0 0.8
4.5 0 100 0 0 1.0
5.0 0 100 0 0 1.2
6.4 0 100 0 0 1.2
6.6 95 5.0 0 0 1.0
6.8 95 5.0 0 0 0.5
7.0 95 5.0 0 0 0.5
2 changes: 1 addition & 1 deletion raw_data/0055/0055_metadata.tsv
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1,2 +1,2 @@
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
0055 Waters ACQUITY UPLC HSS T3 L1 100 2.1 1.8 NA NA 100 0 0 0 0 0 0 0 0 0.1 % 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 3 0 30 70 0 0 0 0 0 0 0.1 % 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 3 0 0 0 0 0 0 0 0 0 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 0 0 0 0 0 0 0 0 0 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 100 0 0 0 0 100 0 0
0055 Waters ACQUITY UPLC HSS T3 L1 100 2.1 1.8 NA NA 100 0 0 0 0 0 0 0 0 0.1 % 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 3 0 30 70 0 0 0 0 0 0 0.1 % 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 3 0 0 0 0 0 0 0 0 0 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 0 0 0 0 0 0 0 0 0 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 NA 0 95 5 0 0 95 5 0 0
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