Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
194|7091-41-0|N/A|N/A|N/A|N/A|N/A
1|682-11-1|1.55|1.62|1.09|1.81|1.51
3|68227-46-3|N/A|3.06|2.60|1.98|2.55
4|68228-18-2|N/A|2.42|2.01|2.21|2.21
5|68228-19-3|N/A|N/A|1.57|2.10|1.84
6|68259-05-2|N/A|N/A|2.03|3.00|2.52
7|68274-48-6|N/A|2.90|1.99|2.20|2.36
8|68274-52-2|N/A|2.80|2.39|2.20|2.47
9|68289-14-5|2.07|2.02|2.16|2.45|2.21
10|68289-21-4|2.79|2.10|2.34|2.31|2.25
11|68291-97-4|2.03|1.96|2.34|2.66|2.32
12|683-10-3|N/A|N/A|1.97|1.72|1.85
13|683-57-8|3.14|3.10|3.93|3.69|3.58
14|68302-57-8|1.48|1.61|3.38|2.66|2.55
15|68334-67-8|2.37|2.57|2.83|2.76|2.72
16|68359-37-5|2.68|2.98|3.44|2.65|3.02
17|6837-24-7|2.65|2.60|1.93|1.44|1.99
18|6837-93-0|1.61|1.99|1.77|1.86|1.87
19|68377-91-3|N/A|1.54|1.82|1.75|1.70
20|6838-93-3|N/A|1.97|1.97|1.63|1.86
21|684-16-2|2.94|2.48|2.86|1.52|2.29
22|684-93-5|2.97|N/A|2.28|2.66|2.47
23|6840-11-5|N/A|2.86|3.71|3.48|3.35
24|68401-82-1|N/A|N/A|1.56|1.62|1.59
25|6842-15-5|N/A|1.72|1.54|1.70|1.65
26|6843-66-9|N/A|2.28|2.39|2.04|2.24
27|6846-35-1|1.69|3.80|2.63|2.66|3.03
28|6846-50-0|N/A|1.90|1.72|2.03|1.88
29|68480-17-1|N/A|2.02|1.84|1.55|1.80
30|68483-33-0|2.74|2.93|3.63|3.28|3.28
31|685-91-6|N/A|1.54|1.43|1.56|1.51
32|68505-69-1|2.10|2.29|3.03|2.65|2.65
33|68516-73-4|N/A|N/A|1.48|2.55|2.01
34|68523-18-2|2.96|2.99|2.73|2.56|2.76
35|68555-58-8|N/A|1.94|1.86|1.53|1.78
36|68630-75-1|N/A|N/A|4.84|2.81|3.83
37|68683-20-5|N/A|1.52|1.63|1.54|1.56
38|68683-30-7|2.44|2.34|1.65|2.13|2.04
39|68690-90-4|1.93|2.19|2.91|2.58|2.56
40|68694-11-1|2.68|2.73|3.35|3.12|3.07
41|687-47-8|1.16|1.24|1.08|1.24|1.19
42|6873-46-7|1.23|1.50|2.07|2.79|2.12
43|68779-00-0|N/A|1.97|2.97|2.94|2.63
44|68786-66-3|N/A|2.73|3.06|2.73|2.84
45|68787-95-1|2.52|2.56|3.05|3.26|2.96
46|68788-33-0|2.52|2.59|3.18|3.26|3.01
47|688-62-0|2.78|2.82|2.20|3.30|2.77
48|688-78-8|2.60|2.29|1.81|2.56|2.22
49|688-84-6|N/A|1.53|N/A|1.39|1.46
50|6884-59-9|3.15|3.30|3.11|3.50|3.30
51|68844-77-9|N/A|3.15|2.10|2.46|2.57
52|689-09-8|N/A|N/A|3.30|2.54|2.92
53|689-67-8|N/A|1.52|1.59|1.51|1.54
54|68908-87-2|N/A|1.84|1.78|1.85|1.82
55|68922-23-6|N/A|N/A|1.91|1.92|1.92
56|6899-10-1|N/A|3.18|1.76|3.14|2.70
57|69-05-6|N/A|2.44|3.11|2.66|2.74
58|69-09-0|3.35|3.11|2.86|2.82|2.93
59|69-27-2|N/A|N/A|2.50|2.40|2.45
60|69-43-2|3.12|2.81|2.31|2.60|2.57
61|69-53-4|N/A|1.71|1.61|1.95|1.76
62|69-57-8|1.62|1.71|2.64|1.95|2.10
63|69-65-8|1.13|1.10|1.32|0.96|1.13
64|69-72-7|2.19|2.50|2.04|2.14|2.23
65|69-74-9|N/A|2.55|2.45|1.82|2.28
66|69-79-4|0.99|1.20|1.29|1.28|1.26
67|69-81-8|N/A|2.24|3.09|N/A|2.67
68|690-94-8|2.26|2.25|2.34|2.33|2.31
69|6900-06-7|3.05|N/A|2.38|2.66|2.52
70|69002-84-2|2.34|3.00|3.15|3.14|3.10
71|69002-85-3|2.61|2.57|3.04|3.14|2.92
72|69002-86-4|2.52|2.74|3.32|3.44|3.17
73|6903-79-3|N/A|N/A|2.88|2.49|2.68
74|69047-39-8|N/A|2.38|1.74|2.01|2.04
75|69056-38-8|N/A|2.11|2.83|3.71|2.88
76|6909-55-3|N/A|2.78|1.79|2.44|2.34
77|69094-18-4|3.93|3.92|2.89|3.04|3.28
78|691-37-2|N/A|0.85|1.32|1.79|1.32
79|69103-20-4|N/A|1.40|1.60|1.88|1.63
80|6915-18-0|2.21|2.06|2.25|1.60|1.97
81|692-45-5|1.41|N/A|3.49|2.10|2.79
82|692-86-4|N/A|1.41|1.73|1.95|1.70
83|6921-27-3|2.24|1.88|2.76|2.79|2.48
84|69226-05-7|N/A|N/A|2.52|2.16|2.34
85|69226-39-7|1.41|1.79|1.82|1.95|1.86
86|69226-40-0|1.76|1.84|2.26|2.24|2.11
87|69226-50-2|2.58|2.72|N/A|3.13|2.93
88|69226-51-3|1.66|1.82|2.53|1.47|1.94
89|6923-22-4|4.45|4.41|4.52|4.34|4.42
90|6925-69-5|N/A|2.92|1.66|2.80|2.46
91|6926-73-4|N/A|4.45|3.69|3.33|3.82
92|69267-51-2|2.69|2.84|3.00|2.25|2.69
93|693-05-0|1.57|1.74|2.03|1.42|1.73
94|693-07-2|2.69|2.70|3.57|2.04|2.77
95|693-21-0|2.42|2.38|1.95|2.65|2.33
96|693-23-2|N/A|1.43|1.62|1.54|1.53
97|693-33-4|N/A|N/A|1.45|2.68|2.06
98|693-36-7|N/A|N/A|1.03|1.57|1.30
99|693-57-2|N/A|2.02|1.99|2.01|2.00
100|69327-76-0|2.14|2.19|2.42|2.57|2.39
101|6933-90-0|N/A|2.42|1.85|2.22|2.16
102|69353-21-5|N/A|2.75|2.82|2.79|2.79
103|69377-81-7|2.02|3.03|2.78|2.74|2.85
104|694-83-7|1.40|N/A|2.14|2.90|2.52
105|6940-53-0|N/A|1.58|1.98|1.76|1.77
106|69409-94-5|3.29|3.49|4.07|3.51|3.69
107|69425-13-4|2.29|2.34|2.51|1.88|2.24
108|695-06-7|N/A|0.89|1.36|1.28|1.17
109|695-34-1|2.73|2.57|2.59|2.45|2.54
110|6954-48-9|1.78|1.87|2.46|3.11|2.48
111|69563-51-5|N/A|2.56|2.52|2.12|2.40
112|69563-88-8|2.59|2.83|2.95|2.54|2.77
113|69581-33-5|3.21|3.08|2.66|2.18|2.64
114|6959-47-3|N/A|2.37|2.82|2.19|2.46
115|6959-48-4|N/A|2.26|2.29|2.15|2.23
116|6959-71-3|1.23|1.22|1.33|1.80|1.45
117|696-29-7|N/A|1.28|1.48|1.48|1.42
118|6961-46-2|N/A|2.48|2.32|1.96|2.25
119|6962-44-3|N/A|2.21|2.09|1.99|2.09
120|69655-05-6|N/A|1.53|1.92|2.53|1.99
121|69658-91-9|4.14|3.70|2.97|3.25|3.31
122|6970-97-4|2.31|2.13|1.34|1.79|1.75
123|69712-56-7|N/A|N/A|2.08|1.62|1.85
124|697235-49-7|N/A|1.62|2.23|1.90|1.92
125|6973-01-9|2.30|2.22|2.27|2.68|2.39
126|69781-06-2|N/A|2.48|2.93|3.21|2.88
127|698-76-0|N/A|1.75|1.14|1.14|1.34
128|6980-18-3|1.52|N/A|1.67|3.43|2.55
129|69806-34-4|N/A|N/A|2.06|2.31|2.18
130|69806-40-2|2.98|2.65|2.14|2.31|2.37
131|69806-50-4|2.12|2.33|2.25|2.31|2.30
132|6988-21-2|3.95|3.35|2.78|3.24|3.12
133|6992-11-6|N/A|2.92|1.74|2.24|2.30
134|69929-16-4|N/A|1.98|1.82|1.54|1.78
135|69975-86-6|2.44|2.28|2.74|2.55|2.52
136|70-00-8|N/A|3.59|2.40|2.71|2.90
137|70-07-5|1.77|2.88|2.59|3.14|2.87
138|70-10-0|N/A|N/A|2.65|2.33|2.49
139|70-25-7|3.21|3.09|1.86|1.77|2.24
140|70-29-1|1.27|1.63|1.77|0.93|1.44
141|70-30-4|3.86|3.58|3.30|2.49|3.12
142|70-38-2|0.85|1.28|2.57|2.08|1.98
143|70-43-9|1.35|1.61|2.34|1.74|1.89
144|70-55-3|N/A|1.77|2.07|1.80|1.88
145|70-69-9|2.93|2.87|2.16|2.57|2.53
146|700-13-0|1.68|1.83|2.31|2.49|2.21
147|7005-47-2|N/A|2.12|1.64|1.73|1.83
148|7009-49-6|N/A|1.45|1.74|1.95|1.71
149|701-64-4|1.88|1.75|2.09|1.69|1.84
150|7011-83-8|N/A|1.56|1.45|1.57|1.53
151|70124-77-5|3.83|N/A|N/A|3.38|N/A
152|70174-49-1|N/A|1.98|1.41|1.77|1.72
153|70193-21-4|1.65|1.81|2.49|2.43|2.24
154|70198-17-3|N/A|2.66|2.49|3.03|2.72
155|702-54-5|3.38|1.82|1.29|2.25|1.79
156|70206-24-5|N/A|2.72|2.50|2.67|2.63
157|70209-97-1|N/A|N/A|2.12|1.74|1.93
158|7027-11-4|3.43|3.23|1.88|3.27|2.79
159|70321-86-7|N/A|3.10|3.65|2.20|2.98
160|70356-09-1|N/A|2.63|2.91|3.54|3.03
161|70374-39-9|N/A|N/A|4.02|3.76|3.89
162|70381-28-1|N/A|2.41|1.95|2.16|2.18
163|70381-33-8|N/A|2.11|2.08|1.98|2.06
164|70381-35-0|N/A|2.07|2.47|2.03|2.19
165|70381-39-4|N/A|1.93|1.64|1.98|1.85
166|70381-67-8|N/A|2.43|2.71|1.83|2.32
167|70384-29-1|N/A|N/A|N/A|2.62|N/A
168|70429-40-2|N/A|1.84|3.01|N/A|2.43
169|70458-95-6|N/A|2.10|2.02|1.84|1.99
170|70458-96-7|N/A|1.91|1.66|1.84|1.80
171|70476-82-3|N/A|2.20|2.53|2.40|2.38
172|7055-03-0|1.55|1.67|1.70|1.80|1.72
173|706-79-6|2.94|N/A|1.80|2.19|2.00
174|70630-17-0|2.69|1.92|2.39|2.17|2.16
175|7068-83-9|2.95|2.93|2.41|3.11|2.82
176|7070-63-5|3.22|3.24|3.00|3.40|3.22
177|7070-71-5|3.85|3.22|3.58|2.96|3.25
178|7070-93-1|3.45|3.81|3.93|3.72|3.82
179|70729-68-9|1.22|2.00|1.89|1.74|1.88
180|70735-85-2|N/A|2.38|2.17|3.00|2.52
181|7078-98-0|N/A|2.90|2.55|2.65|2.70
182|708-06-5|N/A|2.40|2.33|2.04|2.26
183|70803-10-0|2.35|2.64|2.53|2.47|2.55
184|7081-44-9|N/A|2.10|2.42|1.95|2.16
185|7082-21-5|N/A|2.67|2.26|2.90|2.61
186|93-65-2|2.52|2.43|2.52|2.38|2.44
187|7085-85-0|N/A|2.35|2.30|2.54|2.40
188|70851-61-5|N/A|1.63|1.41|1.44|1.50
189|7087-68-5|N/A|2.34|2.73|2.65|2.57
190|70891-37-1|N/A|2.62|1.92|1.83|2.12
191|709-08-0|1.79|1.92|1.94|2.30|2.05
192|709-55-7|3.20|2.23|2.21|2.42|2.28
193|709-98-8|2.77|2.45|2.41|2.40|2.42
195|70969-58-3|N/A|1.57|0.88|1.58|1.34
196|71-00-1|N/A|N/A|2.29|2.44|2.36
197|71-23-8|1.51|1.78|1.66|2.23|1.89
198|71-36-3|1.97|1.92|1.65|2.03|1.87
199|71-41-0|1.28|1.40|1.67|1.48|1.52
200|71-43-2|1.92|1.98|1.70|1.08|1.59
201|71-55-6|1.14|1.43|1.49|1.84|1.58
202|71-58-9|N/A|2.82|2.69|2.57|2.69
203|71-63-6|4.51|4.51|4.75|4.62|4.63
204|71-73-8|N/A|N/A|3.15|2.45|2.80
205|71-79-4|N/A|3.15|1.85|3.03|2.68
206|71-81-8|N/A|2.55|2.48|2.81|2.61
207|71048-99-2|N/A|0.41|1.87|1.74|1.34
208|71077-34-4|N/A|2.24|1.82|1.43|1.83
209|71119-10-3|2.81|2.52|2.36|2.47|2.45
210|71130-54-6|N/A|2.45|2.08|2.94|2.49
211|71130-60-4|2.29|3.40|3.43|3.94|3.59
212|7116-95-2|1.36|1.77|1.82|1.90|1.83
213|7116-97-4|2.04|1.98|1.49|1.90|1.79
214|712-50-5|N/A|1.94|2.03|1.52|1.83
215|7122-04-5|3.36|3.21|2.03|3.21|2.82
216|7128-64-5|N/A|N/A|3.71|2.68|3.20
217|71294-03-6|N/A|N/A|2.11|2.43|2.27
218|713-68-8|2.19|2.05|2.32|1.77|2.05
219|713-95-1|N/A|1.56|1.36|1.87|1.60
220|71306-36-0|2.73|N/A|2.19|3.62|2.90
221|71320-77-9|2.58|2.56|2.08|3.55|2.73
222|71422-67-8|3.08|3.00|2.25|2.91|2.72
223|7143-69-3|N/A|1.80|1.67|2.38|1.95
224|71475-35-9|N/A|2.58|2.31|2.00|2.30
225|7149-26-0|1.81|2.06|1.54|2.26|1.95
226|7152-03-6|N/A|1.69|1.94|1.74|1.79
227|7152-80-9|2.55|2.73|1.90|2.65|2.43
228|71561-11-0|2.39|2.35|2.08|3.43|2.62
229|7158-32-9|1.53|1.68|1.98|2.10|1.92
230|7159-34-4|2.24|2.13|1.67|2.14|1.98
231|71617-10-2|1.41|1.54|1.98|1.90|1.80
232|71626-11-4|1.89|2.49|2.45|2.47|2.47
233|71653-63-9|N/A|2.44|2.58|2.51|2.51
234|71697-59-1|1.92|3.00|3.05|3.12|3.06
235|717-74-8|N/A|1.47|1.82|1.59|1.63
236|7173-51-5|N/A|3.20|2.60|3.14|2.98
237|7173-62-8|N/A|2.29|2.88|1.97|2.38
238|71731-58-3|N/A|3.09|2.83|2.55|2.82
239|71753-20-3|2.38|2.46|2.60|3.24|2.77
240|7177-48-2|N/A|1.71|1.61|1.95|1.76
241|71771-90-9|1.53|1.91|2.26|2.68|2.28
242|718-43-4|2.74|2.78|1.90|3.23|2.64
243|71850-03-8|1.81|2.17|0.92|1.92|1.67
244|71868-10-5|N/A|N/A|2.50|2.96|2.73
245|719-80-2|N/A|2.54|1.90|2.49|2.31
246|71902-23-3|N/A|2.00|1.88|1.95|1.94
247|7195-27-9|N/A|2.37|2.60|2.35|2.44
248|7195-43-9|N/A|2.05|2.28|2.21|2.18
249|7199-29-3|2.00|2.03|2.03|2.31|2.12
250|72-00-4|5.00|4.69|4.14|4.58|4.47