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added dataset dataset_45
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Tsugawa, H., Nakabayashi, R., Mori, T. et al authored and Tsugawa, H., Nakabayashi, R., Mori, T. et al committed Oct 12, 2024
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6 changes: 6 additions & 0 deletions raw_data/draft_01362/draft_01362_gradient.tsv
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t [min] flow rate [ml/min] A [%] B [%]
0 0.3 99.5 0.5
0.1 0.3 99.5 0.5
10 0.3 20 80
10.1 0.4 0.5 99.5
12 0.4 0.5 99.5
3 changes: 3 additions & 0 deletions raw_data/draft_01362/draft_01362_info.tsv
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id url source comment authors name missing information mail
draft_01362 10.1038/s41592-019-0358-2 Tsugawa, H., Nakabayashi, R., Mori, T. et al dataset_45 flowrate:0.3-0.4.
Submitted by Fangyuan Sun.
30 changes: 30 additions & 0 deletions raw_data/draft_01362/draft_01362_metadata.yaml
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column:
name: Waters ACQUITY UPLC BEH C18
id: 2.1
temperature: 40
flowrate: -1
usp.code: L1
length: 100
particle.size: '1.7'
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: 0.1
unit: '%'
id: draft_01362
91 changes: 91 additions & 0 deletions raw_data/draft_01362/draft_01362_rtdata.tsv
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rt comment id pubchem.cid pubchem.smiles.isomeric
4.53 draft_01362_00001 3398622 CC(NC(=O)CC1=CNC2=C1C=CC=C2)C(O)=O
9.75 draft_01362_00002 3694932 CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC34C)C2C1)C(O)=O
3.2 draft_01362_00003 14311151 COC1=CC(=CC=C1O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C2C(O)=CC(O)=CC2=[O+]1
4.41 draft_01362_00004 5353588 COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
6.43 draft_01362_00005 425 O=C(C=CC1=CC=C(O)C=C1)C=2C=CC(O)=CC=2(O)
2.32 draft_01362_00006 994 O=C(O)C(N)CC1=CC=CC=C1
3.44 draft_01362_00007 2518 O=C(O)C=CC1=CC=C(O)C(O)=C1
4.01 draft_01362_00008 322 O=C(O)C=CC1=CC=C(O)C=C1
6.34 draft_01362_00009 73157181 O=C(O)C7OC(OC1C(OC(C(=O)O)C(O)C1(O))OC3CCC4(C)(C5C(=O)C=C2C6CC(C(=O)O)(C)CCC6(C)(CCC2(C)C5(C)(CCC4(C3(C)(CO))))))C(O)C(O)C7(O)
7.12 draft_01362_00010 5087640 O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(C)C(O)C(O)C6(O)))C(O)C8(O)
6.95 draft_01362_00011 15608234 O=C(O)C8OC(OC2CCC3(C)(C4CC=C1C5CC(C)(C)CC(O)C5(C)(CCC1(C)C4(C)(CCC3(C2(C)(CO))))))C(OC7OC(CO)C(O)C(O)C7(OC6OC(CO)C(O)C(O)C6(O)))C(O)C8(O)
5.16 draft_01362_00012 5281708 O=C1C(=COC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3
4.48 draft_01362_00013 12442954 O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C4=CC=C(OC3OC(CO)C(O)C(O)C3(O))C(O)=C4
5.37 draft_01362_00014 5280343 O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(O)C=3
6.14 draft_01362_00015 5281654 O=C1C(O)=C(OC2=CC(O)=CC(O)=C12)C=3C=CC(O)=C(OC)C=3
6.67 draft_01362_00016 5280378 O=C1C=3C=CC(O)=CC=3(OC=C1C2=CC=C(OC)C=C2)
3.4 draft_01362_00017 10053626 O=C1C=C(OC=2C1=C(O)C(=C(O)C=2C3OC(CO)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5
3.59 draft_01362_00018 6426860 O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3(O))C=4C=CC(O)=C(O)C=4
3.95 draft_01362_00019 4475102 O=C1C=C(OC2=CC(O)=C(C(O)=C12)C3OC(CO)C(O)C(O)C3(O))C4=CC=C(O)C=C4
5.89 draft_01362_00020 5280443 O=C1C=C(OC2=CC(O)=CC(O)=C12)C3=CC=C(O)C=C3
3.64 draft_01362_00021 5280569 O=C1OC=2C(O)=C(O)C=CC=2(C=C1)
4.23 draft_01362_00022 5280460 O=C1OC2=CC(O)=C(OC)C=C2(C=C1)
4.33 draft_01362_00023 14524434 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC=3C=C(O)C=C(O)C2=3)C=4C=C(OC)C(O)=C(OC)C=4
3.51 draft_01362_00024 22630387 O=C2C(OC1OC(CO)C(O)C(O)C1(O))=C(OC3=CC(O)=CC(O)=C23)C=5C=CC(OC4OC(CO)C(O)C(O)C4(O))=C(O)C=5
5.34 draft_01362_00025 11095 O=C2C=3C(O)=CC(O)=CC=3(OC(C=1C=CC(O)=C(O)C=1)C2)
7.42 draft_01362_00026 348130 O=C2C=3C(O)=CC(OC)=CC=3(OC(C1=CC=C(O)C=C1)C2)
3.53 draft_01362_00027 4636593 O=C2C=C(OC=3C=C(OC1OC(CO)C(O)C(O)C1(O))C(=C(O)C2=3)C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5
4.07 draft_01362_00028 14332446 O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C(O)=C23)C4=CC=C(O)C=C4
3.95 draft_01362_00029 12305415 O=C3C(OC1OC(C)C(O)C(O)C1(O))=C(OC4=CC(OC2OC(C)C(O)C(O)C2(O))=CC(O)=C34)C5=CC=C(O)C=C5
3.79 draft_01362_00030 13647412 O=C3C(OC2OC(CO)C(O)C(O)C2(OC1OC(CO)C(O)C(O)C1(O)))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C=C5
4.15 draft_01362_00031 74124649 O=C3C(OC2OC(CO)C(O)C(OC1OC(C)C(O)C(O)C1(O))C2(O))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C=C5
3.86 draft_01362_00032 5293655 O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=C(O)C(O)=C5
4.2 draft_01362_00033 6223069 O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC4=CC(O)=CC(O)=C34)C=5C=CC(O)=C(OC)C=5
3.48 draft_01362_00034 12309901 O=C3C=4C=CC(OC1OC(CO)C(O)C(O)C1(O))=C(O)C=4(OC(C2=CC=C(O)C(O)=C2)C3)
4.52 draft_01362_00035 282013 O=C3C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC(C2=CC=C(O)C=C2)C3)
4.72 draft_01362_00036 119216 O=CC=CC=1C=C(OC)C(O)=C(OC)C=1
4.41 draft_01362_00037 11496 OC(=O)C=CC1=CC=CC(O)=C1
2.04 draft_01362_00038 370 OC(=O)C1=CC(O)=C(O)C(O)=C1
3.11 draft_01362_00039 1203 OC=3C=C(O)C2=C(OC(C=1C=CC(O)=C(O)C=1)C(O)C2)C=3
5.15 draft_01362_00040 185914 OC1=CC=C(C=C1)CCC2=CC(O)=CC(O)=C2
4.52 draft_01362_00041 440733 OC1=CC=C(C=CC=O)C=C1
3.18 draft_01362_00042 361171 OCC=CC1=CC=C(O)C(O)=C1
4.08 draft_01362_00043 53442196 OCC1OC(OC2=C(O)C(O)=C(C=C2)C(=O)C=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O
4.47 draft_01362_00044 12304737 OCC1OC(OC2=CC=C(C=C2O)C2=CC(=O)C3=C(O)C=C(O)C=C3O2)C(O)C(O)C1O
2.8 draft_01362_00045 1148 O=C(O)C(N)CC2=CNC1=CC=CC=C12
2.85 draft_01362_00046 4481259 OCC1OC(OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O
2.87 draft_01362_00047 5351506 O=C2OC3=CC(O)=C(OC1OC(CO)C(O)C(O)C1(O))C=C3(C=C2)
2.87 draft_01362_00048 5281416 O=C1OC=2C=C(O)C(O)=CC=2(C=C1)
3.08 draft_01362_00049 3549960 O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C(O)=C5
3.23 draft_01362_00050 5901757 COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(OC2OC(CO)C(O)C(O)C2O)C(=O)C2=C(O)C=C(O)C=C2O1
3.27 draft_01362_00051 5385074 OCC1OC(C(O)C(O)C1O)C1=C(O)C=CC2=C1OC=C(C2=O)C1=CC=C(O)C=C1
3.3 draft_01362_00052 3084407 O=C1C=C(OC2=C1C(O)=C(C(O)=C2C3OC(CO)C(O)C(O)C3(O))C4OC(CO)C(O)C(O)C4(O))C5=CC=C(O)C=C5
3.42 draft_01362_00053 3515873 O=C(OC)C2=COC(OC1OC(CO)C(O)C(O)C1(O))C3C(=CCC23)CO
3.46 draft_01362_00054 13751990 OC9=CC(O)=C2C(OC(C=1C=CC(O)=C(O)C=1)C(O)C2C=8C(O)=CC(O)=C7C=8(OC(C=3C=CC(O)=C(O)C=3)C(O)C7(C6=C(O)C=C(O)C5=C6(OC(C=4C=CC(O)=C(O)C=4)C(O)C5))))=C9
3.55 draft_01362_00055 10053626 OCC1OC(C(O)C1O)C1=C2OC(=CC(=O)C2=C(O)C(C2OC(CO)C(O)C(O)C2O)=C1O)C1=CC=C(O)C=C1
3.61 draft_01362_00056 226371 COC1=CC(=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O)C1OCC2C1COC2C1=CC(OC)=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1
3.67 draft_01362_00057 14035324 CC1OC(OC2=CC3=C(C(O)=C2)C(=O)C(OC2OC(CO)C(O)C(O)C2O)=C(O3)C2=CC=C(O)C=C2)C(O)C(O)C1O
3.7 draft_01362_00058 13887800 OC1COC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C1O
3.7 draft_01362_00059 5382105 O=C1C=C(OC2=C1C(O)=CC(O)=C2C3OC(CO)C(O)C(O)C3(O))C4=CC=C(O)C(O)=C4
4.04 draft_01362_00060 393787 OC1=CC=C(C=C1)C=CC3=CC(O)=CC(OC2OC(CO)C(O)C(O)C2(O))=C3
4.08 draft_01362_00061 13254471 O=C3C4=C(O)C=C(OC1OC(CO)C(O)C(O)C1(O))C=C4(OC(C=2C=CC(O)=C(O)C=2)C3)
4.09 draft_01362_00062 3794292 O=C3C=4C=CC(O)=CC=4(OC(C2=CC=C(OC1OC(CO)C(O)C(O)C1(O))C=C2)C3)
4.1 draft_01362_00063 5883291 O=C3C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC=4C=C(O)C=C(O)C3=4)C5=CC=CC=C5(O)
4.2 draft_01362_00064 5385553 O=C2C=C(OC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC(O)=C23)C4=CC=C(O)C=C4
4.23 draft_01362_00065 15596585 O=C(OCC4OC(OC=2C(=O)C3=C(O)C=C(O)C=C3(OC=2(C=1C=CC(O)=C(O)C=1)))C(O)C(O)C4(O))C
4.23 draft_01362_00066 709 O=C(O)C=CC=1C=CC(O)=C(OC)C=1
4.38 draft_01362_00067 14311149 COC1=CC(=CC(O)=C1O)C1=[O+]C2=C(C=C1OC1OC(CO)C(O)C(O)C1O)C(O)=CC(O)=C2
4.45 draft_01362_00068 5385553 OCC1OC(OC2=CC(O)=C3C(=O)C=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
4.48 draft_01362_00069 3753277 COC(=O)C1=COC(C)C2CN3CCC4(C3CC12)C(=O)NC1=C4C=CC(OC)=C1OC
4.61 draft_01362_00070 205954 O=C(OC2CC(OC(=O)C=CC1=CC=C(O)C(O)=C1)(C(=O)O)CC(O)C2(O))C=CC3=CC=C(O)C(O)=C3
4.65 draft_01362_00071 5949214 OCC1OC(OC2=C(O)C=C(O)C3=C2OC(=C(O)C3=O)C2=CC=C(O)C(O)=C2)C(O)C(O)C1O
4.73 draft_01362_00072 4789 OCC1OC(OC2=CC(O)=CC(O)=C2C(=O)CCC2=CC=C(O)C=C2)C(O)C(O)C1O
4.92 draft_01362_00073 3213 CC1=C2C=CN=CC2=C(C)C2=C1NC1=C2C=CC=C1
4.96 draft_01362_00074 262500 CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O
4.96 draft_01362_00075 134203 COC1=CC(CC2COC(C2CO)C2=CC(OC)=C(O)C=C2)=CC=C1O
5.01 draft_01362_00076 4115417 CC1C2CCC(C)CN2C2CC3C4CC=C5CC(CCC5(C)C4CCC3(C)C12)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1OC1OC(C)C(O)C(O)C1O
5.03 draft_01362_00077 3733033 O=C2C(=COC3=CC(OC1OC(CO)C(O)C(O)C1(O))=CC=C23)C4=CC=C(OC)C=C4
5.2 draft_01362_00078 5480901 COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C1O)C=C2O
5.27 draft_01362_00079 13940823 CC1OC(OC2=CC(O)=C3C(=O)C(O)=C(OC3=C2)C2=CC=C(O)C=C2)C(O)C(O)C1O
5.27 draft_01362_00080 15559329 COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C=C2O
5.96 draft_01362_00081 932 O=C2C=3C(O)=CC(O)=CC=3(OC(C1=CC=C(O)C=C1)C2)
6.02 draft_01362_00082 5280863 O=C1C(O)=C(OC=2C=C(O)C=C(O)C1=2)C3=CC=C(O)C=C3
6.17 draft_01362_00083 3593 COC1=CC=C(C=C1O)C1CC(=O)C2=C(O1)C=C(O)C=C2O
7.38 draft_01362_00084 5282073 O=C1C=C(OC=2C=C(O)C=CC1=2)C3=CC=C(O)C=C3
7.55 draft_01362_00085 5281666 COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
7.61 draft_01362_00086 5280373 COC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O
3.7 draft_01362_00087 5350 CS(=O)CCCCN=C=S
3.64 draft_01362_00088 12311099 C1=C(C=C(C(=C1O)O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.03 draft_01362_00089 90657624 C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)[O-]
4.45 draft_01362_00090 15596585 CC(=O)OCC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C=C2)C(O)C(O)C1O

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