Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
1|78-83-1|1.48|1.60|2.69|2.18|2.16
2|78-84-2|1.88|2.18|2.15|2.11|2.14
3|78-85-3|2.70|2.41|2.21|2.72|2.45
4|78-86-4|0.72|1.34|1.56|1.53|1.48
5|78-87-5|1.76|1.78|1.75|2.01|1.84
6|78-88-6|2.54|2.23|2.38|1.93|2.18
7|78-89-7|2.64|2.43|1.22|2.23|1.96
8|78-90-0|1.52|1.97|2.12|2.01|2.03
9|78-92-2|1.53|1.50|1.68|1.95|1.71
10|78-93-3|1.42|1.70|2.16|1.97|1.94
11|78-94-4|3.48|N/A|2.32|2.67|2.49
12|78-95-5|2.97|2.83|2.13|3.36|2.77
13|78-96-6|1.64|1.39|1.58|1.79|1.59
14|78-97-7|2.91|3.05|1.87|2.66|2.53
15|78-98-8|1.79|1.37|2.56|1.48|1.80
16|78-99-9|1.24|1.58|1.81|1.51|1.64
17|78104-11-7|2.84|2.92|2.63|2.87|2.81
18|78110-38-0|N/A|N/A|2.59|1.62|2.11
19|78168-93-1|1.87|1.91|2.74|2.41|2.35
20|78193-97-2|2.06|2.08|2.33|2.04|2.15
21|78194-24-8|1.93|2.02|2.37|2.09|2.16
22|78194-42-0|2.43|2.42|2.04|2.09|2.18
23|78218-49-2|N/A|2.62|3.68|2.66|2.99
24|78246-49-8|N/A|2.20|2.82|2.59|2.54
25|78327-32-9|N/A|1.28|1.82|2.09|1.73
26|78415-72-2|N/A|2.52|2.30|2.69|2.51
27|78417-76-2|2.13|2.30|2.24|2.48|2.34
28|78467-28-4|N/A|3.09|2.99|2.90|2.99
29|78467-29-5|N/A|1.35|1.97|2.31|1.88
30|78467-30-8|N/A|3.08|3.01|2.90|3.00
31|78467-44-4|N/A|2.89|2.51|2.89|2.76
32|78483-88-2|N/A|2.25|3.65|2.89|2.93
33|78484-08-9|N/A|2.90|2.94|2.90|2.91
34|78484-11-4|N/A|3.25|3.95|2.90|3.36
35|78491-02-8|2.03|2.64|1.98|1.74|2.12
36|78521-39-8|N/A|2.23|2.71|2.26|2.40
37|78587-05-0|N/A|N/A|1.74|2.05|1.90
38|786-19-6|4.70|4.10|3.55|3.91|3.85
39|78628-80-5|1.86|2.09|4.25|3.14|3.16
40|78712-43-3|N/A|2.83|2.00|2.21|2.35
41|78755-81-4|1.86|2.02|2.23|2.13|2.12
42|78816-47-4|N/A|3.34|2.41|2.66|2.80
43|78816-48-5|N/A|3.25|2.44|2.60|2.76
44|78945-53-6|2.90|2.70|2.54|2.70|2.65
45|78967-07-4|2.58|2.41|2.28|2.56|2.42
46|79-00-5|2.20|2.08|2.65|2.00|2.25
47|79-01-6|1.43|1.94|2.20|1.88|2.01
48|79-04-9|2.73|2.54|2.71|2.55|2.60
49|79-06-1|2.76|2.78|2.79|2.85|2.81
50|79-07-2|2.83|3.01|3.44|3.14|3.20
51|79-08-3|3.44|3.37|3.50|3.59|3.49
52|79-09-4|1.46|2.27|1.86|2.45|2.19
53|79-10-7|3.33|3.06|2.98|2.54|2.86
54|79-11-8|3.23|3.20|2.72|2.88|2.93
55|79-14-1|1.59|1.47|2.44|3.20|2.37
56|79-16-3|1.17|1.52|1.38|1.43|1.44
57|79-19-6|4.00|3.28|3.37|3.21|3.29
58|79-20-9|N/A|1.24|1.68|1.20|1.37
59|79-21-0|1.64|N/A|1.11|1.91|1.51
60|79-22-1|3.20|2.55|2.31|1.67|2.18
61|79-24-3|1.83|1.79|2.77|2.51|2.35
62|79-27-6|2.46|2.51|2.93|2.67|2.70
63|79-31-2|2.52|2.24|1.94|2.24|2.14
64|79-33-4|1.41|1.20|1.45|1.41|1.35
65|79-34-5|2.92|2.01|1.99|1.91|1.97
66|79-36-7|1.78|2.50|2.52|2.04|2.35
67|79-39-0|2.27|2.11|1.79|2.31|2.07
68|79-41-4|1.91|2.25|2.50|2.71|2.49
69|79-43-6|1.66|2.85|2.43|2.94|2.74
70|79-44-7|2.03|N/A|2.15|2.13|2.14
71|79-46-9|2.09|2.14|2.41|2.42|2.32
72|79-52-7|2.89|2.97|2.64|1.71|2.44
73|79-57-2|N/A|2.47|3.19|2.77|2.81
74|79-74-3|2.10|2.33|1.94|2.21|2.16
75|79-81-2|1.82|1.74|1.62|2.08|1.82
76|79-92-5|N/A|1.37|1.46|1.51|1.45
77|79-93-6|2.41|2.18|1.94|1.79|1.97
78|79-94-7|N/A|4.82|4.16|3.89|4.29
79|79-95-8|1.69|1.96|1.85|2.76|2.19
80|79241-46-6|2.15|2.33|2.25|2.30|2.29
81|79276-58-7|2.11|2.25|3.21|2.02|2.49
82|79277-27-3|N/A|N/A|1.80|2.59|2.19
83|793-24-8|1.88|2.29|2.33|2.23|2.28
84|79307-93-0|3.09|2.98|2.09|2.98|2.68
85|79319-85-0|N/A|N/A|2.76|2.04|2.40
86|79350-37-1|N/A|N/A|2.26|1.88|2.07
87|79482-06-7|1.44|1.83|1.76|2.69|2.09
88|79510-48-8|N/A|N/A|1.98|1.64|1.81
89|79538-32-2|4.28|4.17|3.56|3.25|3.66
90|79547-78-7|N/A|3.50|2.71|3.56|3.26
91|79622-59-6|N/A|4.07|3.76|3.93|3.92
92|79660-46-1|N/A|3.18|2.60|3.38|3.05
93|79660-72-3|N/A|N/A|2.50|2.09|2.30
94|79665-24-0|N/A|N/A|1.58|3.00|2.29
95|797-64-8|1.79|2.10|1.37|2.31|1.93
96|79712-52-0|N/A|3.24|N/A|2.41|2.82
97|79714-31-1|1.87|1.90|2.30|2.21|2.14
98|79770-24-4|N/A|N/A|1.70|2.04|1.87
99|79794-75-5|N/A|3.12|2.99|2.75|2.95
100|79902-63-9|1.98|2.39|3.04|4.74|3.39
101|79983-71-4|2.16|2.20|2.21|2.22|2.21
102|79985-91-4|3.23|3.23|3.57|3.85|3.55
103|79985-92-5|3.50|2.51|3.44|3.57|3.17
104|80-00-2|2.26|2.34|2.04|2.43|2.27
105|80-02-4|N/A|2.23|2.63|2.17|2.35
106|80-04-6|N/A|1.79|2.12|1.72|1.88
107|80-05-7|1.85|1.90|2.07|1.59|1.85
108|80-06-8|2.73|2.50|2.12|2.11|2.24
109|80-07-9|N/A|2.44|1.96|2.41|2.27
110|80-08-0|2.40|2.37|1.26|2.28|1.97
111|80-09-1|1.74|1.85|1.78|2.20|1.94
112|80-11-5|1.90|1.91|1.91|2.03|1.95
113|80-15-9|2.60|N/A|1.68|2.22|1.95
114|80-18-2|2.37|2.01|2.20|2.22|2.15
115|80-26-2|1.59|1.67|1.50|1.96|1.71
116|80-33-1|2.18|2.35|2.58|2.35|2.42
117|80-34-2|1.88|1.86|1.47|2.26|1.86
118|80-35-3|2.01|1.94|1.91|1.63|1.83
119|80-38-6|2.30|2.31|2.33|2.45|2.36
120|80-41-1|2.67|2.56|2.36|2.32|2.41
121|80-43-3|1.82|1.97|2.11|1.56|1.88
122|80-46-6|1.95|1.65|1.82|1.93|1.80
123|80-48-8|2.74|1.99|2.15|2.18|2.11
124|80-49-9|N/A|N/A|2.06|2.40|2.23
125|80-50-2|N/A|3.17|2.53|2.73|2.81
126|80-51-3|N/A|N/A|2.57|2.46|2.52
127|80-54-6|2.17|2.15|1.84|1.79|1.93
128|80-56-8|1.57|1.51|1.65|1.61|1.59
129|80-59-1|N/A|1.68|1.62|1.72|1.67
130|80-62-6|1.10|N/A|1.85|1.88|1.87
131|80-63-7|3.25|2.78|2.25|1.68|2.24
132|80-73-9|1.96|1.71|0.95|1.78|1.48
133|80-77-3|2.66|2.66|2.97|2.79|2.81
134|80012-43-7|N/A|N/A|3.94|2.11|3.03
135|80026-34-2|3.62|3.65|3.36|3.17|3.39
136|80026-76-2|3.94|3.66|2.84|3.06|3.19
137|8004-87-3|N/A|3.44|2.40|1.92|2.59
138|80060-09-9|2.27|2.24|2.06|2.48|2.26
139|80085-38-7|N/A|2.64|1.94|2.51|2.36
140|80085-45-6|N/A|2.26|3.54|3.03|2.94
141|80086-34-6|N/A|2.96|2.19|2.35|2.50
142|80086-35-7|N/A|2.69|1.91|2.32|2.30
143|80086-85-7|N/A|N/A|3.25|2.51|2.88
144|80086-97-1|N/A|3.66|3.14|3.03|3.28
145|80087-02-1|N/A|2.52|2.34|3.02|2.63
146|80087-26-9|N/A|N/A|3.58|2.91|3.24
147|80087-46-3|N/A|N/A|2.52|3.27|2.90
148|80214-83-1|3.00|2.73|2.01|2.36|2.37
149|80310-21-0|N/A|1.93|1.44|1.98|1.78
150|804-30-8|2.26|2.21|2.63|N/A|2.42
151|80427-93-6|N/A|2.73|2.04|2.99|2.59
152|68039-35-0|N/A|1.90|1.97|1.70|1.85
153|80463-72-5|N/A|2.56|2.50|2.51|2.52
154|80463-73-6|N/A|2.71|2.87|2.58|2.72
155|80463-89-4|N/A|2.42|2.84|2.41|2.56
156|80464-10-4|N/A|2.75|2.61|2.67|2.68
157|80472-73-7|N/A|2.51|2.00|2.51|2.34
158|80472-85-1|N/A|2.55|2.74|2.48|2.59
159|80472-86-2|N/A|2.74|2.87|2.35|2.65
160|80472-88-4|N/A|2.71|2.42|2.48|2.53
161|80474-14-2|N/A|N/A|3.29|3.31|3.30
162|80567-67-5|1.79|1.77|2.19|1.78|1.91
163|80584-91-4|N/A|2.72|2.90|2.25|2.62
164|80621-81-4|N/A|N/A|1.90|3.15|2.52
165|80689-16-3|1.41|1.75|1.94|1.90|1.87
166|80693-00-1|N/A|N/A|2.27|2.17|2.22
167|80733-97-7|2.30|2.31|2.72|2.46|2.49
168|80734-02-7|N/A|2.84|2.92|1.95|2.57
169|80830-42-8|1.58|N/A|2.31|2.08|2.19
170|80834-48-6|2.86|2.86|2.88|2.87|2.87
171|80834-49-7|N/A|2.88|2.88|2.86|2.87
172|80834-50-0|N/A|2.97|2.88|2.89|2.91
173|80834-54-4|N/A|2.90|2.94|2.89|2.91
174|80834-61-3|2.90|2.91|2.67|2.87|2.82
175|80834-62-4|2.91|2.91|2.85|2.87|2.88
176|80834-63-5|2.90|2.90|2.91|2.88|2.89
177|80834-64-6|2.88|2.88|2.91|2.88|2.89
178|80834-65-7|2.84|2.84|2.91|2.90|2.88
179|80834-71-5|2.88|2.88|2.95|2.87|2.90
180|80834-72-6|2.91|2.91|2.84|2.88|2.87
181|80834-73-7|2.87|2.87|3.00|2.89|2.92
182|80834-78-2|N/A|2.88|2.74|2.90|2.84
183|80834-79-3|2.86|2.86|2.90|2.87|2.87
184|80844-07-1|N/A|2.58|2.29|2.72|2.53
185|80845-35-8|N/A|2.88|2.95|2.63|2.82
186|81-04-9|0.98|0.92|1.81|1.30|1.34
187|81-07-2|N/A|N/A|2.28|1.80|2.04
188|81-13-0|N/A|2.45|1.75|1.61|1.94
189|81-14-1|N/A|3.75|2.66|3.47|3.29
190|81-15-2|N/A|2.96|3.41|3.47|3.28
191|81-16-3|1.06|1.30|1.73|1.45|1.49
192|81-19-6|N/A|N/A|1.82|1.80|1.81
193|81-21-0|2.89|2.43|1.99|1.83|2.08
194|81-23-2|2.00|1.89|3.65|2.74|2.76
195|81-30-1|1.56|N/A|1.95|1.67|1.81
196|81-33-4|N/A|1.49|2.27|2.80|2.19
197|81-64-1|N/A|2.21|1.94|2.72|2.29
198|81-77-6|2.35|2.23|1.73|2.09|2.02
199|81-81-2|N/A|3.40|3.41|3.37|3.39
200|81-82-3|N/A|3.15|4.20|4.14|3.83
201|81-83-4|N/A|N/A|2.26|1.79|2.02
202|81-84-5|1.21|1.77|1.98|2.04|1.93
203|81025-03-8|N/A|1.18|1.32|1.28|1.26
204|81025-04-9|N/A|1.18|1.32|1.28|1.26
205|81098-60-4|2.05|2.28|2.80|3.83|2.97
206|81103-11-9|2.77|2.53|2.16|2.11|2.27
207|81129-83-1|N/A|2.57|1.95|2.58|2.37
208|81131-70-6|N/A|2.13|1.51|3.15|2.26
209|81250-14-8|4.04|4.10|3.34|4.19|3.88
210|81250-17-1|4.19|4.10|3.99|4.14|4.08
211|81250-24-0|4.25|4.19|3.13|3.88|3.73
212|81250-25-1|4.14|4.19|3.35|3.96|3.83
213|81334-34-1|N/A|2.47|2.40|2.21|2.36
214|81335-37-7|1.88|1.76|3.63|2.14|2.51
215|81335-47-9|1.88|1.76|3.63|1.68|2.36
216|81335-77-5|N/A|2.52|2.43|3.21|2.72
217|81356-60-7|3.15|2.44|2.59|2.83|2.62
218|814-49-3|4.20|2.96|2.53|3.52|3.00
219|814-78-8|2.67|2.86|2.16|2.71|2.58
220|814-89-1|1.08|1.25|3.13|2.30|2.23
221|814-94-8|1.08|1.25|3.13|2.30|2.23
222|81406-37-3|1.87|2.19|3.10|2.91|2.73
223|81510-83-0|N/A|2.47|2.40|2.21|2.36
224|81529-69-3|N/A|2.41|3.91|2.24|2.85
225|81529-70-6|N/A|2.49|3.44|2.24|2.72
226|81529-71-7|N/A|2.54|4.09|2.17|2.93
227|816-19-3|N/A|1.13|1.43|1.30|1.29
228|816-57-9|2.44|2.34|2.20|2.45|2.33
229|816-80-8|3.21|N/A|3.34|3.84|3.59
230|81777-89-1|2.24|2.11|2.07|3.07|2.41
231|818-61-1|2.33|2.54|2.64|2.44|2.54
232|81840-15-5|N/A|3.13|2.24|2.90|2.76
233|81994-68-5|N/A|2.58|3.18|2.78|2.85
234|81995-79-1|2.35|3.11|2.52|2.05|2.56
235|81996-52-3|N/A|3.07|1.95|2.05|2.36
236|81996-58-9|N/A|3.04|2.85|2.05|2.65
237|82-02-0|3.58|3.22|2.59|2.32|2.71
238|82-48-4|2.29|2.27|1.42|1.87|1.85
239|82-57-5|2.44|2.75|2.71|2.89|2.78
240|82-66-6|5.36|2.96|3.47|2.91|3.11
241|82-68-8|2.43|2.51|1.89|1.68|2.03
242|82018-90-4|2.21|2.45|2.22|2.24|2.30
243|82097-50-5|N/A|1.68|2.14|1.83|1.88
244|821-06-7|3.54|3.49|2.25|2.65|2.80
245|821-55-6|1.65|1.46|1.39|1.64|1.50
246|821-57-8|1.96|2.14|2.47|1.59|2.07
247|82159-09-9|4.78|N/A|2.44|2.69|2.56
248|82163-55-1|2.25|2.80|N/A|3.24|3.02
249|82199-12-0|N/A|N/A|2.01|1.88|1.95
250|822-06-0|2.36|2.05|1.86|1.79|1.90