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added dataset SQFZ_injection
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Fangyuan Sun authored and Fangyuan Sun committed Oct 10, 2024
1 parent f15ff4c commit 41aa2c0
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8 changes: 8 additions & 0 deletions raw_data/draft_24735/draft_24735_gradient.tsv
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t [min] flow rate [ml/min] A [%] B [%]
0 0.3 95 5
6 0.3 80 20
13 0.3 65 35
18 0.3 50 50
24 0.3 35 65
30 0.3 10 90
40 0.3 10 90
2 changes: 2 additions & 0 deletions raw_data/draft_24735/draft_24735_info.tsv
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id url source comment authors name missing information mail
draft_24735 10.1016/j.jpba.2012.10.024 Fangyuan Sun SQFZ_injection
30 changes: 30 additions & 0 deletions raw_data/draft_24735/draft_24735_metadata.yaml
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column:
name: Agilent ZORBAX Eclipse Plus C18
id: 2.1
temperature: 25
flowrate: 0.3
usp.code: L1
length: 100
particle.size: '1.8'
eluent:
A:
h2o:
value: 100
unit: '%'
meoh:
value: 0
unit: '%'
acetic:
value: 0.1
unit: '%'
B:
h2o:
value: 0
unit: '%'
meoh:
value: 100
unit: '%'
acetic:
value: 0
unit: '%'
id: draft_24735
34 changes: 34 additions & 0 deletions raw_data/draft_24735/draft_24735_rtdata.tsv
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rt comment id pubchem.cid pubchem.smiles.isomeric
1.875 draft_24735_00001 5962 C(CCN)C[C@@H](C(=O)O)N
2.053 draft_24735_00002 6322 C(C[C@@H](C(=O)O)N)CN=C(N)N
2.077 draft_24735_00003 305 C[N+](C)(C)CCO
2.108 draft_24735_00004 6267 C([C@@H](C(=O)O)N)C(=O)N
2.12 draft_24735_00005 6288 C[C@H]([C@@H](C(=O)O)N)O
2.212 draft_24735_00006 5570 C[N+]1=CC=CC(=C1)C(=O)[O-]
2.401 draft_24735_00007 5988 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O
2.536 draft_24735_00008 439242 C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)O[C@]3([C@H]([C@@H]([C@H](O3)CO)O)O)CO)O)O)O)O)O)O)O
2.732 draft_24735_00009 190 C1=NC2=NC=NC(=C2N1)N
2.799 draft_24735_00010 247 C[N+](C)(C)CC(=O)[O-]
3.211 draft_24735_00011 6137 CSCC[C@@H](C(=O)O)N
3.339 draft_24735_00012 938 C1=CC(=CN=C1)C(=O)O
4.199 draft_24735_00013 1174 C1=CNC(=O)NC1=O
4.31 draft_24735_00014 6057 C1=CC(=CC=C1C[C@@H](C(=O)O)N)O
4.67 draft_24735_00015 6306 CC[C@H](C)[C@@H](C(=O)O)N
5.019 draft_24735_00016 6106 CC(C)C[C@@H](C(=O)O)N
5.245 draft_24735_00017 60961 C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
7.093 draft_24735_00018 237332 C1=C(OC(=C1)C=O)CO
7.217 draft_24735_00019 6140 C1=CC=C(C=C1)C[C@@H](C(=O)O)N
7.742 draft_24735_00020 72 C1=CC(=C(C=C1C(=O)O)O)O
8.987 draft_24735_00021 1794427 C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
9.704 draft_24735_00022 6305 C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
9.871 draft_24735_00023 10742 COC1=CC(=CC(=C1O)OC)C(=O)O
11.491 draft_24735_00024 445858 COC1=C(C=CC(=C1)/C=C/C(=O)O)O
11.56 draft_24735_00025 5280805 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
13.865 draft_24735_00026 107848 COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
17.606 draft_24735_00027 5318267 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
18.203 draft_24735_00028 5280704 C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
21.561 draft_24735_00029 442813 COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
22.726 draft_24735_00030 5283339 CCCC/C=C/C=C/C=O
23.61 draft_24735_00031 5280448 COC1=C(C=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O)O
30.088 draft_24735_00032 155948 CC1=C2C[C@H]3C(=C)CCC[C@@]3(C[C@@]2(OC1=O)O)C
32.164 draft_24735_00033 13943297 C[C@]12CC[C@@]34C[C@@]35CC[C@@H](C([C@@H]5[C@H](C[C@H]4[C@@]1(C[C@@H]([C@@H]2[C@]6(CC[C@H](O6)C(C)(C)O)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O

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