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Add dataset test #231

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5 changes: 5 additions & 0 deletions raw_data/draft_32756/draft_32756_gradient.tsv
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t [min] flow rate [ml/min] A [%] B [%]
0 0.28 100 0
1 0.28 90 10
3 0.28 60 40
18 0.28 0 100
2 changes: 2 additions & 0 deletions raw_data/draft_32756/draft_32756_info.tsv
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id url source comment authors name missing information method.type
draft_32756 N. Ramirez test
24 changes: 24 additions & 0 deletions raw_data/draft_32756/draft_32756_metadata.yaml
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column:
name: Waters ACQUITY UPLC HSS T3
id: 40
temperature: 40
flowrate: 0.28
usp.code: L1
length: 150
particle.size: '1.8'
eluent:
A:
h2o:
value: 100
unit: '%'
meoh:
value: 0
unit: '%'
B:
h2o:
value: 0
unit: '%'
meoh:
value: 100
unit: '%'
id: draft_32756
11 changes: 11 additions & 0 deletions raw_data/draft_32756/draft_32756_rtdata.tsv
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name formula rt comment id pubchem.smiles.isomeric pubchem.smiles.canonical
3?-hydroxy-5?-androstan-17-one 3-sulfate C19H30O5S 1 draft_32756_00001 C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)OS(=O)(=O)O
cholic acid C24H40O5 1 draft_32756_00002 C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
2-hydroxymyristic acid C14H28O3 0.92 draft_32756_00003 CCCCCCCCCCCCC(C(=O)O)O
undecylenic acid C11H20O2 1 draft_32756_00004 C=CCCCCCCCCC(=O)O
cis-5-dodecenoic acid C12H22O2 1 draft_32756_00005 CCCCCC/C=C\CCCC(=O)O CCCCCCC=CCCCC(=O)O
lauric acid C12H24O2 1 draft_32756_00006 CCCCCCCCCCCC(=O)O
LPC(16:0/0:0) C24H50NO7P 1.35 draft_32756_00007 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
arachidonic acid C20H32O2 2 draft_32756_00008 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O CCCCCC=CCC=CCC=CCC=CCCCC(=O)O
linoleic acid C18H32O2 2 draft_32756_00009 CCCCC/C=C\C/C=C\CCCCCCCC(=O)O CCCCCC=CCC=CCCCCCCCC(=O)O
cis-13-docosenoic acid C22H42O2 4 draft_32756_00010 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O CCCCCCCCC=CCCCCCCCCCCCC(=O)O
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