Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
1|822-36-6|2.04|2.47|2.48|2.67|2.54
2|822-48-0|2.03|2.16|2.28|1.55|2.00
3|82211-24-3|N/A|2.41|2.01|2.04|2.15
4|82219-81-6|N/A|N/A|1.82|2.40|2.11
5|82230-53-3|N/A|2.64|2.29|2.73|2.55
6|82273-25-4|2.05|2.01|1.89|1.43|1.78
7|823-40-5|N/A|2.44|2.21|2.46|2.37
8|82350-97-8|N/A|N/A|2.38|2.26|2.32
9|824-11-3|4.29|2.18|1.62|2.10|1.97
10|824-78-2|2.84|2.51|2.20|2.41|2.37
11|82413-20-5|N/A|2.32|N/A|2.06|2.19
12|82419-36-1|2.00|2.38|2.02|2.45|2.28
13|825-51-4|N/A|1.99|1.94|1.81|1.92
14|825-56-9|2.52|2.44|2.88|2.42|2.58
15|82558-50-7|N/A|3.11|4.01|2.81|3.31
16|82559-96-4|N/A|3.02|3.00|2.79|2.94
17|82560-06-3|3.07|3.03|2.90|2.52|2.82
18|82560-54-1|3.59|3.67|3.83|3.81|3.77
19|82578-51-6|N/A|3.03|2.15|2.68|2.62
20|82586-52-5|N/A|2.57|2.27|2.77|2.54
21|82586-55-8|N/A|2.35|1.86|2.64|2.28
22|826-36-8|2.00|2.21|2.76|2.43|2.47
23|826-54-0|2.00|1.96|1.72|2.38|2.02
24|82657-04-3|3.89|4.53|3.30|3.20|3.68
25|82692-44-2|N/A|2.33|2.45|2.85|2.55
26|827-52-1|N/A|1.50|1.70|1.77|1.66
27|827-94-1|N/A|1.84|2.45|2.58|2.29
28|828-00-2|1.96|1.96|1.72|1.58|1.75
29|82834-16-0|N/A|2.40|1.56|3.73|2.56
30|82875-36-3|1.79|1.81|1.68|2.12|1.87
31|82875-37-4|1.80|1.82|2.00|2.02|1.95
32|82875-38-5|1.65|1.63|1.92|2.17|1.90
33|82875-39-6|N/A|1.66|1.69|1.75|1.70
34|82875-40-9|N/A|1.76|1.92|1.75|1.81
35|82875-41-0|N/A|1.71|1.88|2.05|1.88
36|82875-42-1|N/A|1.75|2.12|1.75|1.87
37|82875-43-2|N/A|1.67|1.87|1.75|1.76
38|82875-44-3|N/A|1.76|1.85|1.97|1.86
39|82875-45-4|N/A|1.65|1.71|1.75|1.70
40|82875-46-5|N/A|1.74|1.78|1.75|1.75
41|82956-11-4|N/A|N/A|1.72|3.43|2.58
42|82985-35-1|1.96|1.94|2.01|1.53|1.83
43|82989-25-1|N/A|2.12|2.28|2.43|2.28
44|83-05-6|2.58|2.64|3.18|2.41|2.74
45|83-07-8|N/A|N/A|1.99|N/A|N/A
46|83-12-5|3.13|3.06|2.75|2.85|2.89
47|83-26-1|2.92|2.80|2.44|2.78|2.67
48|83-34-1|1.58|N/A|2.35|2.36|2.36
49|83-40-9|2.53|N/A|1.61|2.14|1.88
50|83-41-0|N/A|1.86|2.18|2.03|2.02
51|83-42-1|N/A|2.24|2.03|2.35|2.20
52|83-43-2|N/A|3.14|2.91|3.37|3.14
53|83-44-3|2.59|2.29|2.22|2.00|2.17
54|83-59-0|2.38|2.80|2.12|3.55|2.82
55|83-64-7|1.59|1.32|1.53|1.57|1.47
56|83-66-9|2.90|2.97|3.30|3.19|3.15
57|83-67-0|2.15|2.30|2.51|2.92|2.58
58|83-79-4|3.82|3.05|2.26|3.25|2.85
59|83-88-5|N/A|2.54|1.89|2.16|2.19
60|83003-97-8|4.01|3.98|3.35|3.83|3.72
61|830322-14-0|N/A|1.60|1.88|1.67|1.72
62|83055-99-6|N/A|N/A|1.80|2.96|2.38
63|83105-70-8|N/A|N/A|N/A|1.95|N/A
64|83121-18-0|N/A|2.66|2.40|2.86|2.64
65|83130-01-2|3.08|3.04|2.97|3.61|3.21
66|83164-33-4|2.29|2.24|3.07|2.24|2.52
67|833-50-1|N/A|2.65|2.58|2.81|2.68
68|83335-32-4|2.55|2.67|2.05|2.80|2.51
69|83395-28-2|N/A|2.35|2.21|2.98|2.51
70|83395-30-6|N/A|2.33|2.39|2.98|2.56
71|83395-31-7|N/A|2.32|2.55|2.98|2.62
72|83395-32-8|N/A|N/A|3.80|2.62|3.21
73|83395-33-9|N/A|N/A|2.38|2.98|2.68
74|834-12-8|2.65|2.49|2.12|2.20|2.27
75|834-28-6|2.50|2.39|2.68|2.16|2.41
76|83435-67-0|N/A|2.42|2.51|2.77|2.57
77|83480-29-9|1.13|1.51|1.56|1.28|1.45
78|83519-04-4|3.32|3.22|2.77|2.90|2.97
79|836-30-6|N/A|2.39|1.72|1.65|1.92
80|83647-97-6|N/A|3.20|2.21|2.20|2.54
81|83657-17-4|2.83|2.84|2.24|2.47|2.52
82|83657-18-5|2.84|2.84|2.41|2.32|2.52
83|83657-22-1|2.21|2.84|2.24|2.67|2.58
84|83733-82-8|3.98|3.72|2.38|3.26|3.12
85|83857-96-9|N/A|N/A|2.50|1.74|2.12
86|83881-52-1|N/A|2.50|2.21|2.67|2.46
87|839-90-7|N/A|2.65|2.42|2.06|2.38
88|83905-01-5|N/A|2.81|2.18|2.66|2.55
89|83929-47-9|N/A|2.02|2.29|2.30|2.20
90|84-04-8|2.81|2.76|2.78|2.63|2.72
91|84-12-8|4.62|N/A|3.02|2.44|2.73
92|84-15-1|2.08|2.03|2.30|1.89|2.07
93|84-16-2|N/A|1.78|2.27|1.85|1.96
94|84-36-6|N/A|2.82|3.29|3.14|3.08
95|84-51-5|1.93|2.01|1.93|2.10|2.01
96|84-59-3|N/A|3.11|2.36|2.47|2.65
97|84-61-7|0.98|1.51|1.25|1.47|1.41
98|84-62-8|1.60|1.38|1.68|1.43|1.49
99|84-65-1|N/A|1.90|1.36|1.75|1.67
100|84-66-2|1.41|2.18|1.71|1.43|1.77
101|84-69-5|1.27|1.30|1.54|1.21|1.35
102|84-74-2|1.57|1.62|1.30|1.11|1.34
103|84-75-3|1.05|1.32|1.08|1.11|1.17
104|84-76-4|N/A|1.17|0.99|0.91|1.02
105|84-80-0|N/A|2.28|1.53|1.57|1.80
106|84-83-3|N/A|2.36|1.74|1.99|2.03
107|84-89-9|N/A|1.29|1.71|1.45|1.49
108|84-96-8|3.15|2.93|2.97|2.96|2.95
109|84-97-9|2.83|2.82|2.74|2.44|2.67
110|840-65-3|N/A|N/A|1.83|1.39|1.61
111|84012-64-6|N/A|2.00|2.62|3.30|2.64
112|84057-84-1|3.10|3.11|2.08|2.82|2.67
113|84087-01-4|2.04|2.13|1.86|1.93|1.97
114|841-73-6|2.38|2.33|2.23|3.14|2.57
115|841-77-0|2.70|2.97|2.61|2.75|2.78
116|84197-34-2|3.08|2.98|3.36|2.97|3.10
117|84197-35-3|3.51|4.06|3.94|3.81|3.94
118|84197-36-4|3.56|3.47|3.64|3.70|3.60
119|84210-62-8|N/A|2.40|3.17|1.61|2.39
120|84226-24-4|N/A|N/A|3.17|2.73|2.95
121|84268-33-7|N/A|1.86|2.62|2.35|2.28
122|84487-03-6|1.99|1.95|2.81|1.85|2.20
123|84496-56-0|N/A|N/A|2.76|2.22|2.49
124|845-52-3|2.33|2.17|1.74|1.87|1.92
125|84504-69-8|N/A|3.06|2.61|2.83|2.84
126|84529-59-9|5.00|4.92|4.37|4.69|4.66
127|84529-63-5|4.96|4.77|4.00|3.58|4.12
128|84542-20-1|3.18|3.12|3.09|3.38|3.20
129|84596-57-6|N/A|N/A|2.54|2.37|2.45
130|84597-71-7|N/A|2.01|1.82|1.96|1.93
131|846-49-1|1.85|1.92|2.10|2.17|2.06
132|846-50-4|2.18|2.11|1.99|2.48|2.19
133|84611-23-4|N/A|2.94|2.79|2.39|2.71
134|84625-61-6|N/A|N/A|N/A|3.29|N/A
135|84732-27-4|1.99|1.84|2.05|1.93|1.94
136|848-53-3|2.81|2.93|N/A|2.86|2.89
137|84852-53-9|N/A|3.58|4.96|4.57|4.37
138|848820-98-4|N/A|3.18|2.24|2.27|2.56
139|849-99-0|1.29|1.44|1.57|2.12|1.71
140|85-00-7|2.90|2.54|2.03|3.03|2.53
141|85-34-7|2.13|N/A|1.98|1.73|1.86
142|85-40-5|N/A|1.75|1.90|1.88|1.84
143|85-41-6|N/A|2.31|2.07|2.18|2.19
144|85-42-7|N/A|N/A|1.55|1.86|1.70
145|85-43-8|N/A|1.80|1.82|1.86|1.83
146|85-44-9|1.99|1.94|2.17|2.05|2.05
147|85-52-9|1.69|1.69|1.70|1.75|1.71
148|85-68-7|2.13|1.27|1.32|1.18|1.26
149|85-70-1|1.68|1.65|1.66|1.45|1.59
150|85-72-3|1.69|1.58|1.53|1.83|1.65
151|85-73-4|N/A|N/A|2.24|3.95|3.09
152|85-98-3|1.99|1.97|2.26|2.14|2.12
153|85162-11-4|N/A|N/A|2.88|2.44|2.66
154|85175-31-1|1.99|1.95|2.49|2.75|2.40
155|85187-23-1|N/A|3.60|2.59|2.79|2.99
156|85209-91-2|N/A|N/A|2.53|1.83|2.18
157|853-34-9|2.65|2.59|2.68|2.79|2.69
158|85405-59-0|2.76|2.86|3.28|2.43|2.86
159|85409-38-7|N/A|N/A|4.50|2.00|3.25
160|85438-51-3|2.29|N/A|2.65|2.84|2.74
161|85509-19-9|2.67|N/A|2.56|2.04|2.30
162|85697-02-5|N/A|2.87|2.75|3.02|2.88
163|85697-07-0|N/A|2.92|2.26|2.33|2.50
164|85721-33-1|N/A|1.92|2.10|1.84|1.95
165|85785-20-2|N/A|2.07|2.11|2.10|2.09
166|85801-02-1|2.52|3.08|3.37|3.27|3.24
167|85813-73-6|N/A|1.81|3.25|1.86|2.31
168|85815-37-8|N/A|2.58|2.22|2.47|2.42
169|85828-81-5|5.00|4.78|1.96|3.59|3.44
170|85844-93-5|1.38|2.43|2.24|2.56|2.41
171|858956-08-8|N/A|N/A|1.76|1.62|1.69
172|859-18-7|2.61|2.48|2.72|1.72|2.31
173|85977-49-7|3.87|3.81|3.60|3.46|3.62
174|86-00-0|2.21|2.06|1.94|1.98|1.99
175|86-04-4|N/A|N/A|3.03|1.84|2.44
176|86-12-4|2.43|2.44|3.20|2.96|2.87
177|86-26-0|1.71|1.82|1.59|2.33|1.91
178|86-28-2|N/A|2.37|1.89|2.25|2.17
179|86-29-3|1.74|1.86|1.94|2.62|2.14
180|86-30-6|2.04|2.50|2.03|2.28|2.27
181|86-35-1|2.13|2.13|2.78|2.11|2.34
182|86-50-0|4.66|4.67|4.03|2.93|3.88
183|86-52-2|2.30|1.80|2.21|2.02|2.01
184|86-54-4|3.25|3.11|2.55|2.31|2.65
185|86-57-7|N/A|N/A|2.22|2.07|2.14
186|86-74-8|N/A|1.82|1.89|1.82|1.84
187|86-84-0|N/A|1.62|2.24|2.24|2.03
188|86-86-2|2.04|2.13|2.36|1.96|2.15
189|86-87-3|2.27|2.09|2.08|1.88|2.02
190|86-88-4|4.53|4.47|3.33|2.72|3.50
191|86-92-0|1.40|1.85|2.28|2.16|2.10
192|860-22-0|N/A|2.15|2.33|1.90|2.12
193|86209-51-0|N/A|N/A|1.61|2.08|1.85
194|86273-46-3|N/A|2.44|1.96|2.36|2.25
195|86335-26-4|3.08|3.09|3.35|2.30|2.92
196|86360-33-0|N/A|2.95|2.55|2.34|2.61
197|86379-46-6|N/A|2.16|1.88|2.40|2.15
198|86386-73-4|2.38|2.81|2.77|2.51|2.70
199|86393-33-1|2.68|2.47|2.41|2.24|2.37
200|86401-95-8|N/A|2.45|3.93|2.45|2.94
201|86408-72-2|N/A|N/A|2.54|2.41|2.47
202|86433-39-8|N/A|2.60|2.94|3.25|2.93
203|86479-06-3|N/A|3.10|3.07|2.40|2.86
204|86541-74-4|N/A|2.18|2.55|2.40|2.38
205|86553-26-6|N/A|2.33|2.84|2.98|2.72
206|86598-92-7|2.17|2.31|2.13|2.31|2.25
207|866-82-0|1.81|1.81|1.68|1.88|1.79
208|866-84-2|1.81|1.81|1.68|1.88|1.79
209|86604-75-3|N/A|2.35|2.35|2.18|2.29
210|867-13-0|N/A|3.04|2.48|3.91|3.15
211|867-27-6|3.49|3.56|4.08|3.63|3.76
212|867-55-0|1.41|1.20|1.45|1.41|1.35
213|86780-90-7|N/A|3.07|2.43|2.41|2.64
214|868-59-7|N/A|2.40|3.00|1.57|2.32
215|868-77-9|1.41|1.34|1.57|1.13|1.35
216|868-85-9|1.56|1.72|1.79|2.06|1.86
217|86803-90-9|1.84|2.22|1.74|N/A|1.98
218|86811-46-3|3.98|3.67|3.47|3.80|3.65
219|86832-68-0|N/A|N/A|2.25|1.59|1.92
220|869-01-2|2.56|2.66|2.41|2.36|2.47
221|869-24-9|3.90|3.78|3.64|3.02|3.48
222|869-29-4|3.65|2.85|1.93|2.69|2.49
223|86960-46-5|N/A|1.92|1.95|1.74|1.87
224|87-02-5|1.32|1.30|1.81|1.71|1.61
225|87-08-1|N/A|1.59|2.46|1.95|2.00
226|87-10-5|3.04|3.05|3.08|2.67|2.94
227|87-12-7|2.96|2.77|2.23|2.14|2.38
228|87-13-8|2.37|2.19|1.67|1.57|1.81
229|87-19-4|2.10|1.86|1.54|1.79|1.73
230|87-20-7|1.80|1.97|2.04|2.04|2.02
231|87-25-2|1.64|2.01|1.62|1.70|1.78
232|87-29-6|N/A|1.86|1.47|1.71|1.68
233|87-33-2|2.50|2.44|1.92|2.55|2.30
234|87-47-8|3.60|3.17|4.13|3.17|3.49
235|87-56-9|3.23|2.66|1.99|2.17|2.27
236|87-59-2|2.11|2.13|2.40|2.14|2.22
237|87-60-5|2.39|2.52|N/A|2.43|2.47
238|87-61-6|2.00|2.37|2.38|2.36|2.37
239|87-62-7|2.16|2.23|N/A|2.13|2.18
240|87-68-3|3.50|3.01|2.65|2.47|2.71
241|87-69-4|N/A|1.61|1.43|1.64|1.56
242|87-84-3|N/A|2.76|2.37|2.51|2.55
243|87-86-5|3.99|3.99|2.56|2.66|3.07
244|87-90-1|2.76|2.67|1.39|2.50|2.18
245|87-97-8|1.37|2.06|2.11|2.52|2.23
246|87-99-0|0.96|1.01|1.31|0.95|1.09
247|870-72-4|N/A|2.52|2.20|2.56|2.43
248|87061-04-9|N/A|1.99|1.59|1.96|1.84
249|871-22-7|1.30|1.70|1.68|1.44|1.61
250|871-58-9|N/A|N/A|N/A|2.85|N/A