Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
1|99-30-9|1.94|1.93|1.75|1.98|1.89
2|99-35-4|2.89|2.86|2.17|3.14|2.72
3|99-48-9|1.71|1.83|1.93|2.08|1.95
4|99-49-0|1.96|1.87|1.57|2.06|1.83
5|99-54-7|2.30|2.25|2.38|2.26|2.30
6|99-55-8|N/A|1.83|1.79|1.72|1.78
7|99-56-9|2.35|1.93|1.77|1.89|1.86
8|99-57-0|1.81|2.13|2.22|2.40|2.25
9|99-59-2|1.87|1.89|1.62|1.94|1.82
10|99-62-7|1.34|1.56|1.87|1.65|1.69
11|99-63-8|1.97|1.91|1.87|2.14|1.97
12|99-65-0|3.45|2.60|3.06|3.24|2.97
13|99-66-1|2.33|2.33|1.75|1.66|1.92
14|99-71-8|1.79|1.74|1.68|2.01|1.81
15|99-72-9|1.63|1.67|1.86|1.80|1.78
16|99-75-2|1.66|2.04|1.79|1.78|1.87
17|99-76-3|N/A|N/A|1.89|1.93|1.91
18|99-77-4|1.87|1.96|1.79|1.99|1.91
19|99-79-6|2.30|2.41|3.54|3.20|3.05
20|99-80-9|2.08|1.80|2.28|2.28|2.12
21|99-82-1|N/A|1.28|1.42|1.44|1.38
22|99-83-2|1.38|1.36|1.59|1.64|1.53
23|99-85-4|1.57|1.54|1.43|1.43|1.47
24|99-86-5|1.91|1.54|1.44|1.48|1.49
25|99-87-6|1.45|1.50|1.58|1.77|1.61
26|99-88-7|N/A|N/A|2.23|1.73|1.98
27|99-92-3|2.55|2.30|2.27|2.32|2.29
28|99-96-7|N/A|1.85|1.45|1.97|1.75
29|99-97-8|N/A|2.25|2.08|2.45|2.26
30|99-98-9|3.44|3.10|1.84|1.81|2.25
31|99-99-0|1.84|1.83|2.14|2.28|2.08
32|990-73-8|4.27|2.81|2.74|3.36|2.97
33|991-42-4|5.13|4.82|4.55|4.55|4.64
34|99105-77-8|N/A|N/A|3.59|4.32|3.95
35|99161-62-3|N/A|1.60|1.67|1.74|1.67
36|99189-60-3|N/A|1.90|2.23|1.70|1.94
37|99233-24-6|2.90|2.98|3.85|2.43|3.09
38|99283-01-9|N/A|1.91|1.75|2.96|2.21
39|99291-25-5|2.43|2.42|2.22|2.62|2.42
40|993-13-5|N/A|2.65|1.01|2.01|1.89
41|994-05-8|1.80|1.81|1.98|1.83|1.87
42|99422-01-2|3.20|1.51|4.05|2.88|2.81
43|99464-64-9|2.78|3.00|2.69|2.76|2.82
44|99522-79-9|N/A|N/A|2.83|2.58|2.70
45|99559-84-9|3.28|3.43|2.67|3.84|3.31
46|99591-74-9|N/A|2.47|2.48|2.49|2.48
47|996-04-3|5.08|5.05|4.50|4.07|4.54
48|996-05-4|4.10|4.48|4.22|3.04|3.91
49|996-35-0|N/A|2.30|1.98|1.98|2.09
50|99607-70-2|N/A|2.78|2.44|2.18|2.47
51|997-70-6|3.39|3.42|2.58|3.29|3.10
52|99793-38-1|2.64|2.81|2.36|2.38|2.52
53|99793-75-6|3.17|2.97|2.68|2.31|2.65
54|998-30-1|N/A|1.67|1.48|2.15|1.77
55|998-40-3|2.43|2.29|2.26|3.28|2.61
56|99803-72-2|2.19|2.23|2.01|1.89|2.04
57|99874-01-8|1.76|1.80|1.61|2.07|1.83
58|999-01-9|2.89|2.73|1.53|1.77|2.01
59|999-21-3|2.82|2.72|2.19|2.17|2.36
60|999-34-8|4.94|2.55|3.15|2.58|2.76
61|999-61-1|2.72|2.60|2.30|2.31|2.40
62|999-81-5|N/A|N/A|2.19|N/A|N/A
63|999-97-3|2.28|2.59|2.20|2.00|2.27
64|105-56-6|N/A|1.93|1.78|2.10|1.94
65|112-12-9|1.53|1.43|1.55|1.72|1.56
66|112-69-6|N/A|2.28|1.41|1.86|1.85
67|137281-39-1|N/A|N/A|2.39|3.75|3.07
68|144-19-4|1.86|1.83|1.22|1.37|1.47
69|150-13-0|N/A|1.77|1.97|1.57|1.77
70|15299-99-7|1.74|1.81|2.29|2.06|2.05
71|15471-17-7|N/A|2.02|2.19|2.03|2.08
72|161050-58-4|N/A|1.62|2.06|2.43|2.04
73|162881-26-7|N/A|1.59|1.98|1.91|1.83
74|18169-57-8|N/A|1.75|1.92|1.98|1.88
75|19044-88-3|1.54|1.91|1.52|1.90|1.78
76|19774-82-4|N/A|N/A|3.73|3.31|3.52
77|2032-59-9|3.84|3.64|3.30|3.53|3.49
78|2675-77-6|1.27|1.27|1.73|1.98|1.66
79|27314-13-2|N/A|2.06|2.93|2.66|2.55
80|286938-65-6|N/A|1.91|1.88|1.90|1.90
81|33820-53-0|1.79|1.73|3.48|2.19|2.47
82|4759-48-2|2.18|2.19|2.05|1.93|2.06
83|5039-78-1|N/A|N/A|1.61|2.54|2.08
84|53780-34-0|1.89|2.08|2.76|2.26|2.37
85|629-96-9|N/A|1.47|1.33|1.62|1.47
86|66332-96-5|1.51|1.70|2.95|2.68|2.44
87|72705-22-7|N/A|N/A|2.80|1.90|2.35
88|7327-60-8|3.43|N/A|2.97|2.71|2.84
89|7787-93-1|N/A|2.10|1.70|1.72|1.84
90|84029-45-8|N/A|2.33|1.81|1.64|1.93
91|841-06-5|1.74|2.26|2.24|2.27|2.25
92|91-33-8|N/A|N/A|N/A|2.05|N/A
93|932742-30-8|N/A|2.32|1.82|1.46|1.87
94|93839-20-4|N/A|2.68|1.70|2.15|2.18
95|96-98-0|N/A|1.69|2.23|1.61|1.84