Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
1|56-04-2|N/A|3.31|1.61|2.98|2.63
2|56-09-7|N/A|N/A|1.70|1.96|1.83
3|56-17-7|N/A|2.79|3.09|2.31|2.73
4|56-18-8|2.25|2.13|2.09|1.53|1.91
5|56-23-5|1.82|1.77|2.09|1.93|1.93
6|56-34-8|N/A|N/A|2.34|N/A|N/A
7|56-37-1|N/A|N/A|2.56|2.73|2.65
8|56-38-2|5.16|5.01|4.59|4.75|4.78
9|56-40-6|0.98|1.31|1.96|1.36|1.54
10|56-53-1|N/A|1.64|2.22|2.12|1.99
11|56-54-2|3.09|2.93|2.55|2.82|2.77
12|56-72-4|4.45|4.45|4.09|4.39|4.31
13|56-75-7|2.11|2.12|2.91|1.55|2.20
14|56-81-5|0.86|0.90|1.01|0.98|0.97
15|56-84-8|N/A|1.55|1.25|1.60|1.47
16|56-85-9|1.29|1.47|2.75|1.48|1.90
17|56-86-0|N/A|1.53|1.51|1.80|1.61
18|56-89-3|N/A|2.54|1.96|1.86|2.12
19|56-93-9|N/A|N/A|2.61|2.34|2.47
20|56011-02-0|N/A|2.12|1.59|1.93|1.88
21|56066-63-8|2.33|2.11|2.91|2.43|2.49
22|5607-52-3|N/A|2.17|1.79|2.04|2.00
23|5607-54-5|1.79|2.06|2.56|2.50|2.37
24|56073-07-5|N/A|6.69|3.61|5.10|5.14
25|56073-10-0|N/A|5.23|5.25|5.11|5.20
26|561-41-1|N/A|2.40|2.10|2.34|2.28
27|561-78-4|N/A|2.80|3.27|3.32|3.13
28|5610-40-2|N/A|N/A|2.04|2.94|2.49
29|56105-46-5|N/A|1.74|1.34|1.62|1.57
30|5614-37-9|N/A|2.43|1.92|2.09|2.15
31|56172-46-4|N/A|1.58|1.42|1.46|1.49
32|56180-94-0|1.43|1.66|1.45|1.79|1.63
33|562-74-3|2.07|2.01|1.66|1.79|1.82
34|5621-86-3|N/A|2.79|2.52|1.92|2.41
35|56211-40-6|N/A|1.66|2.28|1.95|1.96
36|56287-74-2|3.06|3.00|N/A|3.29|3.14
37|56296-78-7|2.57|2.45|2.55|2.30|2.43
38|563-12-2|4.47|4.39|4.26|3.85|4.17
39|563-47-3|2.03|1.84|1.63|1.69|1.72
40|563-54-2|1.74|1.93|1.57|1.85|1.78
41|563-80-4|2.77|2.31|2.20|1.85|2.12
42|5632-47-3|1.71|2.62|2.54|2.76|2.64
43|5633-16-9|2.70|2.50|1.64|3.04|2.39
44|5634-42-4|N/A|2.39|3.23|2.46|2.70
45|56344-92-4|N/A|N/A|2.78|2.97|2.87
46|5636-83-9|2.67|3.42|3.27|2.37|3.02
47|56368-47-9|N/A|2.28|2.74|2.10|2.37
48|5638-76-6|1.35|2.59|1.47|1.59|1.88
49|56393-22-7|N/A|2.34|1.97|2.42|2.25
50|564-25-0|N/A|2.55|2.24|2.64|2.48
51|564-94-3|N/A|1.80|1.53|2.00|1.78
52|56425-91-3|2.64|2.68|2.00|2.35|2.34
53|565-74-2|2.37|2.28|2.09|2.58|2.31
54|565-80-0|1.51|1.62|2.36|2.17|2.05
55|56518-41-3|2.13|2.17|2.06|2.36|2.20
56|5652-84-6|2.36|1.63|2.08|2.36|2.02
57|56538-00-2|3.96|3.73|3.55|3.97|3.75
58|56538-01-3|3.94|3.80|3.61|3.96|3.79
59|56538-02-4|4.01|3.84|3.29|3.93|3.69
60|56552-15-9|1.57|1.96|1.71|2.21|1.96
61|5657-19-2|N/A|2.19|2.10|2.77|2.35
62|56578-34-8|2.34|2.48|2.36|3.80|2.88
63|56581-45-4|4.25|4.16|5.03|4.36|4.52
64|5660-53-7|N/A|1.70|1.53|2.30|1.84
65|56611-65-5|N/A|N/A|2.51|1.85|2.18
66|5663-71-8|1.95|2.05|2.10|1.98|2.05
67|56632-42-9|N/A|2.77|1.83|3.40|2.67
68|56677-60-2|N/A|1.35|2.42|1.28|1.68
69|567-47-5|1.85|1.68|1.66|1.40|1.58
70|56706-10-6|N/A|N/A|3.18|1.91|2.55
71|56717-11-4|N/A|2.64|2.11|2.82|2.53
72|56741-95-8|N/A|N/A|2.49|4.06|3.28
73|5675-31-0|2.77|2.06|2.48|3.16|2.57
74|56775-88-3|2.55|2.55|2.84|2.57|2.65
75|56776-01-3|N/A|2.35|2.84|2.79|2.66
76|56796-39-5|N/A|2.22|1.84|1.81|1.95
77|5683-30-7|1.69|1.70|1.98|1.57|1.75
78|56839-43-1|N/A|2.37|2.24|2.63|2.41
79|56856-83-8|3.01|2.15|2.71|2.26|2.37
80|569-58-4|N/A|2.42|1.88|2.42|2.24
81|569-65-3|2.35|2.37|2.33|2.65|2.45
82|56903-65-2|2.41|2.44|2.45|2.70|2.53
83|56903-66-3|N/A|2.76|3.14|3.08|2.99
84|56903-81-2|N/A|2.37|2.65|2.30|2.44
85|56961-25-2|1.65|1.71|1.73|2.10|1.85
86|56962-04-0|N/A|2.43|2.67|2.56|2.55
87|56966-52-0|N/A|2.58|2.24|4.83|3.22
88|5697-56-3|2.37|2.07|2.68|2.59|2.45
89|56973-16-1|2.21|2.20|2.12|3.34|2.55
90|56974-61-9|N/A|2.03|2.10|2.13|2.09
91|57-06-7|2.95|2.91|2.78|3.02|2.90
92|57-09-0|N/A|3.18|1.76|3.14|2.70
93|57-10-3|N/A|1.45|1.10|1.29|1.28
94|57-11-4|N/A|1.41|1.22|1.29|1.31
95|57-13-6|0.85|1.07|N/A|1.80|1.44
96|57-14-7|2.69|2.28|N/A|2.32|2.30
97|57-24-9|5.15|5.08|2.35|2.79|3.41
98|57-27-2|2.93|2.74|2.99|3.53|3.08
99|57-29-4|N/A|2.90|2.60|2.79|2.76
100|57-30-7|N/A|2.46|2.37|3.29|2.71
101|57-33-0|N/A|2.82|2.54|3.24|2.87
102|57-37-4|N/A|3.03|2.05|3.40|2.83
103|57-39-6|3.20|3.57|3.91|3.86|3.78
104|57-41-0|2.19|2.18|2.49|2.27|2.31
105|57-42-1|3.18|2.63|2.78|3.15|2.85
106|57-43-2|2.96|3.08|3.83|3.60|3.50
107|57-47-6|4.79|3.08|4.05|4.31|3.81
108|57-50-1|1.06|1.29|0.91|1.28|1.16
109|57-53-4|2.44|2.44|2.19|2.39|2.34
110|57-55-6|0.58|1.03|1.11|1.52|1.22
111|57-63-6|2.49|2.14|2.14|2.05|2.11
112|57-66-9|2.25|2.18|2.11|1.99|2.09
113|57-74-9|3.31|2.90|3.01|2.71|2.87
114|57-85-2|2.54|2.51|2.08|1.82|2.14
115|57-88-5|N/A|3.37|1.83|1.73|2.31
116|57-92-1|1.81|N/A|1.34|2.13|1.73
117|57-94-3|N/A|N/A|2.46|2.58|2.52
118|57-96-5|3.05|2.99|2.68|2.84|2.84
119|57-97-6|2.89|N/A|1.97|1.97|1.97
120|57018-04-9|1.78|2.11|2.26|3.00|2.46
121|57018-52-7|N/A|1.49|1.63|1.49|1.54
122|57021-61-1|N/A|2.16|3.30|2.40|2.62
123|57052-04-7|N/A|N/A|2.29|3.76|3.03
124|57057-83-7|1.88|2.39|2.28|2.88|2.52
125|5707-69-7|N/A|2.42|N/A|2.82|2.62
126|57081-56-8|2.13|2.19|3.86|2.44|2.83
127|57082-24-3|N/A|2.15|1.96|1.77|1.96
128|57117-31-4|5.57|5.46|3.44|3.52|4.14
129|57149-07-2|N/A|2.88|2.01|2.90|2.59
130|5716-15-4|N/A|N/A|N/A|2.22|N/A
131|57165-49-8|N/A|2.61|2.82|2.30|2.57
132|57165-58-9|2.14|2.34|2.19|2.14|2.23
133|572-48-5|3.74|4.23|4.44|4.36|4.34
134|5721-72-2|2.86|2.87|2.80|2.28|2.65
135|5724-56-1|1.64|1.62|1.80|1.79|1.74
136|57262-94-9|2.67|2.41|2.51|2.89|2.61
137|5728-52-9|3.11|2.77|2.18|2.74|2.56
138|57282-49-2|N/A|1.89|1.43|1.99|1.77
139|573-58-0|N/A|N/A|1.82|1.73|1.78
140|5736-15-2|3.86|3.58|3.30|2.72|3.20
141|5736-70-9|2.17|2.20|2.21|2.27|2.23
142|57369-32-1|2.73|2.74|2.63|2.22|2.53
143|57375-63-0|N/A|2.64|1.93|1.98|2.18
144|574-25-4|2.50|2.42|1.64|2.71|2.25
145|5745-14-2|3.50|3.50|4.72|3.82|4.01
146|57470-78-7|N/A|2.50|2.44|2.78|2.57
147|57576-44-0|4.14|3.91|2.98|4.21|3.70
148|57583-54-7|N/A|N/A|2.76|2.07|2.41
149|576-26-1|2.62|2.93|2.77|2.56|2.76
150|5760-50-9|1.82|1.49|1.38|1.39|1.42
151|57614-25-2|N/A|2.11|2.13|2.15|2.13
152|57645-49-5|2.05|2.70|2.06|3.62|2.80
153|57646-30-7|2.51|2.44|2.30|2.36|2.37
154|57647-79-7|3.69|3.73|3.21|3.26|3.40
155|57648-21-2|3.23|3.11|N/A|2.73|2.92
156|57653-85-7|N/A|5.54|5.57|5.57|5.56
157|5766-67-6|N/A|N/A|3.84|2.63|3.23
158|577-11-7|N/A|2.63|1.96|1.48|2.03
159|577-59-3|2.01|1.91|2.09|2.11|2.04
160|577-91-3|2.65|3.00|4.26|4.47|3.91
161|57726-65-5|3.57|3.40|3.19|3.52|3.37
162|57729-86-9|5.11|4.79|5.78|4.50|5.02
163|57781-14-3|N/A|N/A|N/A|3.31|N/A
164|578-54-1|1.98|2.08|2.05|2.25|2.13
165|57808-65-8|3.40|N/A|2.71|3.37|3.04
166|57808-66-9|1.91|1.98|3.39|2.47|2.61
167|5782-83-2|2.87|2.82|2.32|2.30|2.48
168|57837-19-1|2.69|1.92|2.39|2.17|2.16
169|57843-53-5|N/A|1.44|2.51|1.88|1.94
170|57846-34-1|2.98|3.03|3.03|3.49|3.18
171|57846-35-2|3.36|3.20|3.13|3.55|3.29
172|57852-57-0|N/A|2.30|2.99|3.10|2.80
173|57859-47-9|N/A|1.68|N/A|1.49|1.58
174|5786-21-0|3.12|3.02|2.82|2.91|2.92
175|57897-49-1|N/A|2.72|2.70|2.93|2.78
176|579-56-6|N/A|1.67|2.37|2.38|2.14
177|579-66-8|1.92|1.94|2.15|2.08|2.06
178|5790-90-9|N/A|N/A|1.95|2.37|2.16
179|5790-91-0|2.17|N/A|2.04|2.40|2.22
180|57910-39-1|2.64|2.66|2.14|2.14|2.31
181|5794-23-0|N/A|2.67|3.10|3.30|3.02
182|57960-19-7|N/A|2.76|3.48|2.69|2.98
183|57966-95-7|2.26|2.37|1.79|2.99|2.38
184|57982-78-2|3.25|3.23|2.00|2.16|2.46
185|58-08-2|3.00|2.93|2.65|2.95|2.84
186|58-14-0|2.75|3.14|2.46|2.82|2.81
187|58-15-1|2.91|2.78|2.32|2.28|2.46
188|58-18-4|2.08|1.98|2.46|1.98|2.14
189|58-25-3|2.88|N/A|2.69|2.41|2.55
190|58-28-6|2.85|2.85|2.95|2.87|2.89
191|58-32-2|1.78|2.97|2.97|2.03|2.66
192|58-38-8|2.32|2.39|3.31|2.80|2.83
193|58-39-9|3.10|3.01|2.54|2.80|2.79
194|58-40-2|2.91|3.02|3.07|3.08|3.06
195|58-54-8|2.48|2.52|2.42|2.89|2.61
196|58-55-9|2.90|2.80|2.86|3.40|3.02
197|58-56-0|1.63|1.53|1.15|1.63|1.44
198|58-63-9|N/A|1.70|1.89|2.34|1.98
199|58-73-1|2.82|2.67|1.61|2.14|2.14
200|58-74-2|3.02|3.00|2.12|3.18|2.77
201|58-89-9|3.58|3.05|2.47|2.74|2.75
202|58-90-2|3.22|3.20|2.96|3.20|3.12
203|58-93-5|2.04|2.01|1.44|1.96|1.80
204|58-94-6|1.47|N/A|2.15|2.14|2.14
205|580-48-3|2.48|2.47|2.11|2.39|2.33
206|5800-19-1|2.54|2.70|2.78|2.92|2.80
207|58001-44-8|1.40|1.42|2.55|2.38|2.11
208|58011-68-0|1.66|1.61|2.50|3.24|2.45
209|58041-19-3|1.93|1.92|2.22|1.87|2.00
210|58066-85-6|3.22|3.23|3.00|2.94|3.06
211|58066-96-9|2.79|N/A|2.04|2.04|2.04
212|581-89-5|1.59|2.08|2.33|1.92|2.11
213|5810-11-7|2.52|2.53|1.99|1.39|1.97
214|58100-26-8|2.11|2.07|2.78|1.57|2.14
215|58138-08-2|2.33|2.32|2.13|2.12|2.19
216|58139-96-1|N/A|2.66|3.97|1.85|2.83
217|58182-63-1|2.10|2.30|2.94|3.64|2.96
218|58186-27-9|1.53|1.98|1.22|3.08|2.09
219|5823-25-6|2.41|2.52|2.97|2.82|2.77
220|58243-85-9|1.88|2.06|2.25|2.60|2.31
221|5825-79-6|1.72|1.80|2.18|2.31|2.10
222|5826-73-3|2.32|2.31|1.71|1.42|1.81
223|5826-76-6|2.77|3.05|3.48|3.55|3.36
224|5826-91-5|3.07|3.12|3.70|3.15|3.32
225|5827-05-4|4.09|4.66|4.38|4.66|4.57
226|583-03-9|1.48|1.70|2.23|2.26|2.06
227|583-39-1|2.70|3.14|3.63|3.89|3.55
228|583-78-8|2.45|2.46|2.81|2.71|2.66
229|583-91-5|1.64|1.67|1.39|1.54|1.53
230|58306-30-2|1.62|1.82|1.98|3.75|2.52
231|5831-80-1|N/A|1.60|1.51|1.51|1.54
232|58327-09-6|N/A|1.73|1.67|1.71|1.70
233|58338-59-3|3.38|2.22|1.83|2.28|2.11
234|5834-96-8|N/A|3.97|3.21|3.68|3.62
235|58348-97-3|N/A|2.22|2.59|3.89|2.90
236|5836-10-2|1.83|2.17|2.27|2.28|2.24
237|5836-23-7|2.18|2.90|2.13|2.79|2.61
238|5836-29-3|N/A|3.22|3.00|4.15|3.46
239|5836-73-7|N/A|N/A|3.25|2.52|2.88
240|5837-63-8|1.69|1.55|1.46|1.49|1.50
241|5837-67-2|1.60|1.62|1.61|1.79|1.67
242|5837-68-3|1.65|1.66|1.69|1.60|1.65
243|5837-78-5|N/A|1.38|1.51|1.48|1.46
244|584-02-1|1.67|1.75|1.47|1.88|1.70
245|584-03-2|0.75|1.15|2.23|1.89|1.75
246|584-08-7|N/A|N/A|N/A|1.57|N/A
247|584-13-4|0.79|1.26|2.08|1.96|1.77
248|584-79-2|2.65|2.69|2.82|2.77|2.76
249|584-84-9|1.48|1.55|1.20|1.70|1.49
250|5840-95-9|3.40|2.97|3.43|3.16|3.19