Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
112|4671-93-6|N/A|N/A|N/A|N/A|N/A
1|4342-03-4|1.93|N/A|3.94|3.45|3.70
2|4345-03-3|N/A|2.25|2.73|2.03|2.33
3|435-97-2|N/A|3.29|3.66|4.52|3.82
4|4350-09-8|2.96|2.22|1.97|2.51|2.23
5|4351-70-6|2.35|2.50|1.69|2.58|2.26
6|4357-96-4|N/A|N/A|2.73|2.52|2.62
7|4360-12-7|2.96|3.63|2.41|3.53|3.19
8|4360-47-8|1.49|1.68|2.10|2.19|1.99
9|4362-40-7|3.12|2.82|1.98|3.07|2.62
10|4364-06-1|1.68|1.64|1.88|1.79|1.77
11|437-38-7|4.27|2.81|2.74|2.91|2.82
12|4376-20-9|2.32|2.26|1.50|1.08|1.61
13|438-41-5|2.88|N/A|2.69|2.63|2.66
14|438-60-8|3.04|2.96|2.87|2.81|2.88
15|439-14-5|3.06|2.14|2.17|2.30|2.21
16|4390-04-9|N/A|N/A|1.80|1.48|1.64
17|4394-00-7|3.05|2.98|2.36|2.67|2.67
18|4394-04-1|5.02|2.99|1.95|2.82|2.59
19|4395-92-0|N/A|1.37|1.69|1.53|1.53
20|440-17-5|N/A|3.98|3.98|4.42|4.13
21|440-58-4|N/A|1.25|2.05|1.73|1.68
22|440-60-8|2.34|2.18|2.34|2.38|2.30
23|4403-90-1|N/A|N/A|1.88|2.02|1.95
24|4404-43-7|N/A|N/A|2.74|1.89|2.31
25|4412-09-3|2.20|2.15|2.50|2.25|2.30
26|4413-13-2|1.71|1.68|1.82|1.60|1.70
27|4418-26-2|2.53|2.42|2.08|2.19|2.23
28|4418-66-0|5.38|N/A|2.74|1.83|2.28
29|4425-95-0|2.16|2.10|2.16|2.20|2.16
30|4425-97-2|2.10|2.03|2.25|2.39|2.22
31|443-48-1|1.76|1.88|1.88|1.74|1.84
32|4430-16-4|N/A|N/A|1.86|1.89|1.87
33|4430-31-3|1.60|N/A|1.99|2.32|2.15
34|4431-83-8|N/A|1.85|1.33|1.56|1.58
35|4433-36-7|N/A|1.48|1.66|1.50|1.54
36|4433-79-8|N/A|2.26|2.25|2.43|2.31
37|4435-53-4|1.54|1.51|1.66|1.51|1.56
38|4437-22-3|2.93|2.94|2.78|2.34|2.69
39|4437-85-8|N/A|1.15|1.27|1.55|1.32
40|4439-24-1|2.47|1.75|1.52|1.56|1.61
41|444-27-9|2.18|1.93|1.94|1.74|1.87
42|4442-79-9|2.13|2.03|1.95|1.81|1.93
43|4454-05-1|1.91|1.90|1.81|1.85|1.85
44|4457-71-0|N/A|N/A|1.52|1.76|1.64
45|446-35-5|2.90|2.93|2.89|2.70|2.84
46|446-86-6|2.84|N/A|N/A|2.18|N/A
47|4460-32-6|3.00|N/A|2.92|2.88|2.90
48|4468-93-3|1.88|1.91|2.02|1.96|1.97
49|447-14-3|1.80|2.33|1.52|2.90|2.25
50|4471-27-6|1.37|1.67|1.95|N/A|1.81
51|4471-41-4|N/A|2.58|2.47|2.12|2.39
52|4474-24-2|N/A|N/A|2.08|1.89|1.99
53|4475-95-0|3.12|3.22|2.97|2.85|3.01
54|4479-75-8|1.45|1.60|2.04|1.74|1.79
55|4484-61-1|1.21|1.22|2.15|1.87|1.75
56|4485-12-5|N/A|1.41|1.22|1.29|1.31
57|4486-44-6|N/A|3.23|1.25|2.99|2.49
58|4488-57-7|N/A|1.44|1.61|1.55|1.53
59|4498-32-2|3.13|3.03|2.23|2.32|2.53
60|4499-01-8|1.85|N/A|2.04|1.89|1.96
61|44992-01-0|N/A|N/A|0.92|2.54|1.73
62|4500-29-2|1.86|1.97|1.99|1.60|1.85
63|4501-58-0|N/A|1.63|1.75|1.74|1.70
64|4511-42-6|N/A|1.24|2.58|1.16|1.66
65|4513-53-5|1.28|N/A|2.54|1.88|2.21
66|4515-30-4|N/A|1.99|1.66|2.11|1.92
67|452-06-2|2.27|2.57|2.43|2.68|2.56
68|4525-33-1|2.71|N/A|2.33|1.95|2.14
69|453-18-9|4.42|4.20|4.10|1.58|3.29
70|4531-49-1|N/A|N/A|2.75|2.98|2.87
71|454-31-9|N/A|N/A|2.97|2.50|2.74
72|4544-15-4|N/A|2.87|1.94|3.13|2.65
73|4548-53-2|N/A|1.70|1.59|1.73|1.67
74|4549-40-0|N/A|N/A|2.90|N/A|N/A
75|4549-43-3|2.47|2.62|1.89|2.68|2.40
77|455-14-1|N/A|2.01|N/A|1.77|1.89
78|4553-62-2|2.43|2.47|1.95|2.71|2.37
79|4553-89-3|N/A|N/A|1.87|1.73|1.80
80|4559-86-8|1.22|1.31|0.97|1.19|1.16
81|456-59-7|1.74|1.82|2.33|2.29|2.14
82|4570-41-6|2.35|2.35|2.11|2.45|2.30
83|458-24-2|3.25|3.28|3.36|2.71|3.12
84|458-37-7|N/A|2.63|2.45|2.60|2.56
85|4584-46-7|N/A|N/A|3.12|1.60|2.36
86|459-80-3|1.66|1.65|1.61|1.70|1.65
87|460-00-4|1.81|2.26|2.80|2.84|2.63
88|4602-84-0|1.57|1.52|1.50|1.64|1.55
89|461-05-2|N/A|N/A|2.15|N/A|N/A
90|461-78-9|2.87|2.24|3.14|2.44|2.61
91|461432-25-7|N/A|2.35|3.62|2.66|2.88
92|4618-18-2|N/A|1.27|1.28|1.84|1.46
93|4619-66-3|1.97|1.63|1.81|1.19|1.54
94|462-06-6|1.34|1.30|2.14|2.46|1.97
95|4620-70-6|1.86|N/A|1.61|1.72|1.67
96|4621-04-9|1.71|1.76|2.20|1.92|1.96
97|463-71-8|2.09|N/A|1.87|2.22|2.05
98|4630-82-4|1.56|1.50|1.65|1.51|1.55
99|4630-95-9|N/A|2.87|2.66|2.40|2.64
100|4635-59-0|N/A|N/A|3.17|2.03|2.60
101|4635-87-4|N/A|2.56|2.28|2.40|2.41
102|4637-24-5|N/A|1.58|2.33|1.79|1.90
103|464-45-9|1.43|1.71|1.71|1.99|1.80
104|465-73-6|4.72|4.16|2.93|3.54|3.54
105|4654-26-6|N/A|1.41|1.14|0.91|1.15
106|4658-28-0|1.80|1.92|3.20|3.18|2.77
107|466-06-8|3.98|4.65|4.88|5.11|4.88
108|466-11-5|N/A|N/A|N/A|3.37|N/A
109|467-60-7|3.17|2.93|1.66|2.70|2.43
110|467-63-0|2.70|2.56|2.59|2.17|2.44
111|467-69-6|N/A|1.97|2.62|2.02|2.20
113|467430-13-3|N/A|2.12|2.02|1.90|2.01
114|468-28-0|N/A|2.18|2.24|2.96|2.46
115|468-61-1|3.26|3.25|3.14|3.02|3.14
116|4680-78-8|N/A|N/A|4.14|1.89|3.01
117|46817-91-8|2.07|2.26|2.19|2.40|2.28
118|46830-22-2|N/A|N/A|2.00|2.40|2.20
119|4684-94-0|1.86|1.75|1.56|2.11|1.81
120|4685-14-7|N/A|2.13|2.18|3.03|2.45
121|46878-66-4|2.10|2.10|3.42|3.31|2.94
122|469-62-5|3.40|3.14|2.84|3.00|2.99
123|4691-65-0|1.34|1.56|2.73|2.47|2.25
124|46948-72-5|N/A|2.52|1.95|2.22|2.23
125|4695-13-0|2.55|2.10|1.75|2.04|1.96
126|4695-62-9|1.39|1.53|2.31|1.86|1.90
127|4696-76-8|N/A|1.35|1.33|1.62|1.43
128|4697-14-7|N/A|N/A|1.94|1.95|1.94
129|4698-11-7|N/A|2.55|2.08|2.69|2.44
130|470-67-7|1.70|1.68|1.36|1.66|1.57
131|470-82-6|1.79|2.58|1.60|1.96|2.05
132|470-90-6|4.56|3.24|3.28|2.64|3.05
133|47000-92-0|2.06|2.08|2.30|2.20|2.19
134|4702-64-1|1.77|2.55|2.02|2.54|2.37
135|471-01-2|1.67|1.68|1.68|2.04|1.80
136|471-25-0|2.85|3.05|2.60|2.56|2.74
137|471-34-1|N/A|N/A|N/A|1.57|N/A
138|4711-68-6|N/A|2.57|1.68|1.80|2.02
139|4719-04-4|2.46|2.34|2.02|2.02|2.13
140|4724-48-5|N/A|2.54|1.64|2.01|2.06
141|4726-14-1|N/A|1.95|1.29|3.15|2.13
142|4726-93-6|0.75|1.64|1.55|1.76|1.65
143|4727-29-1|1.44|1.51|1.76|1.64|1.64
144|4728-82-9|2.31|2.32|2.38|2.19|2.29
145|473-49-4|2.17|1.99|2.60|3.14|2.58
146|473-51-8|3.05|3.47|3.68|2.54|3.23
147|4736-60-1|N/A|N/A|N/A|2.17|N/A
148|474-25-9|1.99|2.12|3.16|2.35|2.55
149|4740-11-8|2.40|2.90|3.09|2.73|2.91
150|474510-57-1|N/A|2.63|3.04|3.33|3.00
151|4746-87-6|2.17|2.40|2.33|2.38|2.37
152|47465-97-4|2.82|2.84|3.63|2.74|3.07
153|475-20-7|N/A|N/A|1.54|1.56|1.55
154|475-81-0|2.81|6.78|3.42|2.90|4.36
155|4752-35-6|3.49|3.39|3.60|3.51|3.50
156|4755-59-3|2.22|2.22|2.24|2.20|2.22
157|4757-55-5|2.20|2.69|2.56|3.06|2.77
158|47662-72-6|N/A|2.49|3.12|2.26|2.62
159|4767-03-7|N/A|0.99|1.11|1.03|1.04
160|4771-80-6|1.47|1.62|1.81|1.68|1.70
161|4779-94-6|2.59|2.61|2.21|2.48|2.43
162|4785-72-2|4.29|3.81|3.39|4.11|3.77
163|4786-19-0|2.18|2.62|2.10|3.05|2.59
164|4786-20-3|2.13|2.52|2.55|2.84|2.63
165|479-92-5|2.43|2.28|2.77|2.44|2.49
166|4790-92-5|3.01|3.36|4.07|4.10|3.84
167|4799-59-1|4.51|3.97|3.65|4.00|3.87
168|480-22-8|1.85|1.85|2.39|2.11|2.11
169|480-54-6|4.01|3.80|3.66|3.63|3.70
170|480-81-9|3.64|3.79|3.33|3.76|3.63
171|4800-94-6|N/A|1.74|1.79|1.95|1.83
172|481-39-0|3.19|3.12|2.43|2.40|2.65
173|481-42-5|3.46|2.91|3.07|2.40|2.79
174|481-49-2|2.48|2.82|3.10|1.99|2.63
175|48145-04-6|1.57|1.75|1.90|2.74|2.13
176|482-89-3|N/A|2.34|2.11|2.91|2.45
177|4824-78-6|3.88|3.61|3.54|3.24|3.46
178|4826-62-4|N/A|1.26|1.43|1.28|1.32
179|483-63-6|2.13|2.09|2.01|2.12|2.07
180|484-12-8|1.93|2.21|1.86|2.58|2.22
181|484-20-8|N/A|2.51|2.76|2.55|2.61
182|4849-32-5|1.97|2.24|2.23|1.97|2.14
183|485-31-4|3.75|N/A|3.11|3.59|3.35
184|4856-87-5|2.70|1.63|2.20|2.11|1.98
185|4856-95-5|1.78|1.70|1.78|1.59|1.69
186|486455-65-6|N/A|2.34|1.63|1.95|1.97
187|486460-32-6|N/A|2.60|3.32|2.96|2.96
188|4866-00-6|N/A|N/A|2.65|2.85|2.75
189|487-68-3|N/A|2.01|2.06|1.91|2.00
190|4871-71-0|2.46|2.80|2.62|2.62|2.68
191|488-10-8|1.52|1.80|1.74|1.73|1.76
192|488-23-3|1.32|1.32|1.54|1.49|1.45
193|488-41-5|2.31|1.95|1.30|1.91|1.72
194|489-84-9|2.11|2.13|1.71|1.72|1.85
195|4891-54-7|3.51|3.28|N/A|4.24|3.76
196|4901-51-3|3.22|3.20|2.77|3.20|3.05
197|4904-61-4|1.96|1.96|1.52|1.51|1.66
198|491-37-2|1.75|1.79|N/A|1.93|1.86
199|492-17-1|2.77|2.23|2.86|2.41|2.50
200|492-41-1|1.99|2.13|2.33|2.36|2.27
201|492-80-8|1.95|1.98|2.82|N/A|2.40
202|4920-79-0|2.20|1.92|1.71|1.90|1.84
203|4934-55-8|2.48|2.35|2.04|1.91|2.10
204|4935-70-0|2.51|2.51|2.20|2.76|2.49
205|494-19-9|N/A|2.39|2.47|2.70|2.52
206|494-47-3|2.83|2.70|2.79|2.67|2.72
207|4940-11-8|N/A|2.04|2.02|2.12|2.06
208|4947-89-1|3.87|3.69|3.30|4.06|3.68
209|4948-15-6|N/A|2.22|1.96|2.63|2.27
210|4948-28-1|1.88|1.78|1.70|1.62|1.70
211|4949-85-3|2.87|2.83|3.62|4.40|3.61
212|495-48-7|2.50|2.31|2.14|N/A|2.23
213|495-54-5|2.11|2.10|2.32|2.81|2.41
214|495-62-5|N/A|1.63|1.68|1.64|1.65
215|495-73-8|N/A|N/A|3.17|N/A|N/A
216|49562-28-9|N/A|2.40|1.94|2.16|2.17
217|49564-57-0|N/A|2.23|1.72|2.33|2.09
218|4957-14-6|2.06|1.86|1.66|1.70|1.74
219|4957-16-8|1.75|1.65|1.69|1.91|1.75
220|496-67-3|2.35|2.47|2.83|1.98|2.43
221|4960-47-8|2.06|2.36|2.30|N/A|2.33
222|4961-40-4|1.77|1.67|1.87|1.78|1.77
223|49665-58-9|2.04|2.00|1.85|3.04|2.30
224|49667-22-3|N/A|2.06|1.83|1.99|1.96
225|497-18-7|N/A|N/A|1.37|2.47|1.92
226|497-19-8|N/A|N/A|N/A|1.57|N/A
227|497-26-7|1.48|1.53|2.37|1.45|1.78
228|497-56-3|3.90|3.50|3.26|3.60|3.45
229|49701-24-8|N/A|2.26|2.17|2.04|2.16
230|49723-69-5|N/A|N/A|N/A|2.18|N/A
231|49763-96-4|N/A|2.36|2.41|2.52|2.43
232|4979-32-2|1.73|N/A|2.48|2.52|2.50
233|498-66-8|0.92|1.11|1.42|1.64|1.39
234|498-67-9|2.60|2.59|N/A|2.07|2.33
235|498-81-7|N/A|1.89|1.62|1.51|1.67
236|49803-30-7|2.88|2.96|2.89|3.00|2.95
237|49803-32-9|2.26|2.65|2.51|2.91|2.69
238|49828-25-3|2.46|N/A|2.06|1.85|1.95
239|4985-85-7|N/A|1.64|1.66|1.73|1.68
240|49860-08-4|N/A|1.68|1.21|1.92|1.60
241|49866-87-7|2.73|2.50|2.52|2.89|2.64
242|499-75-2|2.27|2.21|2.15|2.15|2.17
243|4991-65-5|2.42|2.41|2.11|2.75|2.42
244|4994-16-5|N/A|1.67|1.83|1.79|1.76
245|4998-76-9|3.96|2.89|2.41|2.54|2.61
246|50-00-0|N/A|N/A|N/A|2.32|N/A
247|50-01-1|N/A|N/A|2.48|1.55|2.01
248|50-02-2|N/A|3.52|3.29|3.37|3.39
249|50-06-6|3.16|2.62|2.36|2.92|2.63
250|50-07-7|N/A|N/A|4.42|N/A|N/A