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added dataset ST001610
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Dr. Xiaozhuo Chen authored and Dr. Xiaozhuo Chen committed Oct 13, 2024
1 parent f15ff4c commit e5e3a7e
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4 changes: 4 additions & 0 deletions raw_data/draft_23062/draft_23062_gradient.tsv
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t [min] flow rate [ml/min] A [%] B [%]
0 0.2 98 2
15 0.2 5 95
16 0.2 5 95
2 changes: 2 additions & 0 deletions raw_data/draft_23062/draft_23062_info.tsv
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id url source comment authors name missing information mail
draft_23062 Dr. Xiaozhuo Chen ST001610 Submitted from Fangyuan Sun.
30 changes: 30 additions & 0 deletions raw_data/draft_23062/draft_23062_metadata.yaml
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column:
name: Agilent InfinityLab Poroshell 120 SB-C18
id: 2.1
temperature: 40
flowrate: 0.2
usp.code: L1
length: 100
particle.size: '2.7'
eluent:
A:
h2o:
value: 100
unit: '%'
acn:
value: 0
unit: '%'
formic:
value: 0.1
unit: '%'
B:
h2o:
value: 0
unit: '%'
acn:
value: 100
unit: '%'
formic:
value: 0
unit: '%'
id: draft_23062
68 changes: 68 additions & 0 deletions raw_data/draft_23062/draft_23062_rtdata.tsv
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rt comment id pubchem.cid pubchem.smiles.isomeric
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1.135783333 draft_23062_00003 5962 C(CCN)C[C@@H](C(=O)O)N
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1.2409 draft_23062_00005 6274 C1=C(NC=N1)C[C@@H](C(=O)O)N
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15.62601667 draft_23062_00067 11953816 CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C

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