Skip to content

Commit

Permalink
added dataset dataset_49
Browse files Browse the repository at this point in the history
  • Loading branch information
Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron authored and Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron committed Oct 11, 2024
1 parent f15ff4c commit a439884
Show file tree
Hide file tree
Showing 4 changed files with 144 additions and 0 deletions.
8 changes: 8 additions & 0 deletions raw_data/draft_52580/draft_52580_gradient.tsv
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,8 @@
t [min] flow rate [ml/min] A [%] B [%]
0 0.28 100 0
2.5 0.28 100 0
7.5 0.28 70 30
12.5 0.28 70 30
15 0.28 60 40
20 0.28 0 100
27.5 0.28 0 100
2 changes: 2 additions & 0 deletions raw_data/draft_52580/draft_52580_info.tsv
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,2 @@
id url source comment authors name missing information mail
draft_52580 10.1016/j.chroma.2015.03.063 Kelly Munro, Thomas H. Miller, Claudia P.B. Martins , Anthony M. Edge , David A. Cowan, Leon P. Barron dataset_49 Submitted by Fangyuan Sun
36 changes: 36 additions & 0 deletions raw_data/draft_52580/draft_52580_metadata.yaml
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,36 @@
column:
name: Thermo Scientific Accucore C18
id: 2.1
temperature: 24
flowrate: 0.4
usp.code: L1
length: 150
particle.size: '2.6'
eluent:
A:
h2o:
value: 90
unit: '%'
acn:
value: 10
unit: '%'
nh4ac:
value: 10
unit: mM
meoh:
value: 0
unit: '%'
B:
h2o:
value: 20
unit: '%'
acn:
value: 0
unit: '%'
nh4ac:
value: 10
unit: mM
meoh:
value: 80
unit: '%'
id: draft_52580
98 changes: 98 additions & 0 deletions raw_data/draft_52580/draft_52580_rtdata.tsv
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,98 @@
rt comment id pubchem.cid pubchem.smiles.isomeric
2.754333333 draft_52580_00001 7028 C[C@@H]([C@H](C1=CC=CC=C1)O)NC
2.754333333 draft_52580_00002 9294 C[C@@H]([C@@H](C1=CC=CC=C1)O)NC
2.9315 draft_52580_00003 5917 C1CCC2=NN=NN2CC1
2.9915 draft_52580_00004 1576 CC(C(=O)C1=CC=CC=C1)NC
3.1315 draft_52580_00005 3343 CC(CC1=CC=C(C=C1)O)NCC(C2=CC(=CC(=C2)O)O)O
3.2685 draft_52580_00006 64782 C[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)C
3.4385 draft_52580_00007 45789647 CC(C(=O)C1=CC2=C(C=C1)OCO2)NC
3.6485 draft_52580_00008 4723 C1=CC=C(C=C1)C2C(=O)N=C(O2)N
3.774333333 draft_52580_00009 3007 CC(CC1=CC=CC=C1)N
4.2185 draft_52580_00010 2583 CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O
4.225666667 draft_52580_00011 1614 CC(CC1=CC2=C(C=C1)OCO2)N
4.367166667 draft_52580_00012 4771 CC(C)(CC1=CC=CC=C1)N
4.4485 draft_52580_00013 75994 C1CN(CCN1)CC2=CC=CC=C2
4.4815 draft_52580_00014 5284371 CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O
4.664333333 draft_52580_00015 10836 C[C@@H](CC1=CC=CC=C1)NC
4.8115 draft_52580_00016 448223 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O
4.887166667 draft_52580_00017 4762 CC1C(OCCN1)C2=CC=CC=C2
4.967166667 draft_52580_00018 39147 CC(C)(C)NCC(COC1=CC=CC2=C1C[C@@H]([C@@H](C2)O)O)O
5.112833333 draft_52580_00019 5284603 CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O
5.12 draft_52580_00020 1615 CC(CC1=CC2=C(C=C1)OCO2)NC
5.1515 draft_52580_00021 4828 CC(C)NCC(COC1=CC=CC2=C1C=CN2)O
5.427166667 draft_52580_00022 2206 CC1=CC(=O)N(N1C)C2=CC=CC=C2
5.49 draft_52580_00023 5497 CCN(CC)C(=O)C1=CN=CC=C1
6.127166667 draft_52580_00024 5603 CCCCCC(C)N
6.274333333 draft_52580_00025 45266826 CC1=CC=C(C=C1)C(=O)C(C)NC
6.4185 draft_52580_00026 115808 CC1=CC=CC=C1CC(C)N
6.444333333 draft_52580_00027 5578 COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
6.51 draft_52580_00028 5546 C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N
6.542833333 draft_52580_00029 4117 CC(CC1=CC=CC=C1OC)NC
6.6815 draft_52580_00030 441071 C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75
6.9885 draft_52580_00031 52988259 CCNC(C)C(=O)C1=CC=C(C=C1)C
7.05 draft_52580_00032 33624 CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O
7.074333333 draft_52580_00033 1978 CCCC(=O)NC1=CC(=C(C=C1)OCC(CNC(C)C)O)C(=O)C
7.125666667 draft_52580_00034 22297 CC(CCC=C(C)C)NC
7.334333333 draft_52580_00035 4171 CC(C)NCC(COC1=CC=C(C=C1)CCOC)O
7.442833333 draft_52580_00036 33741 CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O
7.62 draft_52580_00037 9832292 C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O.C[C@@H](CC1=CC=C(C=C1)OC)NC[C@H](C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)O)\C(=O)O
7.6315 draft_52580_00038 3914 CC(C)(C)NCC(COC1=CC=CC2=C1CCCC2=O)O
8.0485 draft_52580_00039 3825 CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O
8.0715 draft_52580_00040 9363 CCN(CC)C(=O)C1=CC(=C(C=C1)O)OC
8.08 draft_52580_00041 30487 C[C@H]1[C@@H](OCCN1C)C2=CC=CC=C2
8.097166667 draft_52580_00042 59768 CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O
8.15 draft_52580_00043 2663 CCN(CC)C(=O)NC1=CC(=C(C=C1)OCC(CNC(C)(C)C)O)C(=O)C
8.2815 draft_52580_00044 54766 CC(C)(C)NCC(C1=CC(=CC(=C1)OC(=O)N(C)C)OC(=O)N(C)C)O
8.35 draft_52580_00045 7558 CC(CC1CCCCC1)NC
8.5715 draft_52580_00046 4631 CC(C)NCC(COC1=CC=CC=C1OCC=C)O
8.592833333 draft_52580_00047 62258 C[C@@H](C(=O)C1=CC=CC=C1)N
8.592833333 draft_52580_00048 446220 CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC
8.74 draft_52580_00049 4911 CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O
8.7985 draft_52580_00050 4058 CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2
8.855666667 draft_52580_00051 2405 CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O
8.902833333 draft_52580_00052 19527 CC(CC1=CC=CC=C1)NCCN2C=NC3=C2C(=O)N(C(=O)N3C)C
8.947166667 draft_52580_00053 61810 CC(CC1=CC=CC=C1)NCCC#N
8.965666667 draft_52580_00054 20111961 CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N3CCCC3
9.002833333 draft_52580_00055 3869 CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O
9.01 draft_52580_00056 54678486 CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
9.0985 draft_52580_00057 14584 CCNC1C2CCC(C2)C1C3=CC=CC=C3
9.102833333 draft_52580_00058 122335 CC1=CC(=CC(=C1)NC(=O)CC2=CC=C(C=C2)OC(C)(C)C(=O)O)C
9.1885 draft_52580_00059 441278 C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O
9.252833333 draft_52580_00060 2471 CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2
9.337166667 draft_52580_00061 5755 C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
9.337166667 draft_52580_00062 222786 C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
9.4015 draft_52580_00063 5865 C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C
9.5085 draft_52580_00064 14592 CCCC(CC1=CC=CC=C1)N2CCCC2
9.525666667 draft_52580_00065 31477 CC1=CC(=C(C(=C1OC(=O)C)C)C)OCC(CNC(C)C)O
9.655666667 draft_52580_00066 6328253 C1=CC=C2C(=C1)C=CC=C2OCC(C/C(=N/O)/N)O
9.857166667 draft_52580_00067 4946 CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
10.06716667 draft_52580_00068 2119 CC(C)NCC(COC1=CC=CC=C1CC=C)O
10.21566667 draft_52580_00069 2369 CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O
10.70716667 draft_52580_00070 2554 C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N
10.96 draft_52580_00071 6741 C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O
11.01 draft_52580_00072 5360696 CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC
12.19 draft_52580_00073 2187 CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N
12.74566667 draft_52580_00074 5311066 C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@]35C)O
13.03716667 draft_52580_00075 4044 CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C
14.8215 draft_52580_00076 26762 CC(CC1=CC=CC=C1)N(C)CC2=CC=CO2
15.07 draft_52580_00077 26757 C[C@H](CC1=CC=CC=C1)N(C)CC#C
15.0815 draft_52580_00078 3345 CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3
15.36716667 draft_52580_00079 2585 COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
15.61566667 draft_52580_00080 4543 CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
15.6985 draft_52580_00081 189821 CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)COC(=O)C
16.47283333 draft_52580_00082 4095 CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2
16.97433333 draft_52580_00083 5152 C1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O
17.15433333 draft_52580_00084 4485 CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
17.1915 draft_52580_00085 2160 CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31
17.23566667 draft_52580_00086 4495 CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2
17.4785 draft_52580_00087 27812 CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C#C)O
17.7585 draft_52580_00088 5311017 C[C@@H](CC1=CC=CC=C1)N(C)CC2=CC=CC=C2
17.89433333 draft_52580_00089 3463 CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O
18.64716667 draft_52580_00090 444008 C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O
18.83283333 draft_52580_00091 6857686 CC[C@@]1(CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)CC)O
18.9485 draft_52580_00092 108207 CCCCCC1=CC(=C2[C@@H]3C=C(CC[C@H]3C(OC2=C1)(C)C)C(=O)O)O
19.02283333 draft_52580_00093 92943 C[C@H](CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4
21.19 draft_52580_00094 2733526 CC/C(=C(\C1=CC=CC=C1)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3
21.25 draft_52580_00095 20395 CCC(C1=CC=CC=C1)C(=O)OCCN2CCOC(C2C)C3=CC=CC=C3
21.29433333 draft_52580_00096 3326 CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3
22.18566667 draft_52580_00097 644073 C[C@]([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)(C(C)(C)C)O

0 comments on commit a439884

Please sign in to comment.