Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
1|64896-26-0|N/A|1.61|2.05|1.48|1.71
2|64896-70-4|N/A|1.97|1.75|1.54|1.76
3|64910-63-0|1.89|2.36|1.52|2.73|2.20
4|6493-05-6|2.38|2.64|2.77|2.45|2.62
5|64951-25-3|N/A|2.58|3.60|3.42|3.20
6|64951-26-4|N/A|3.38|2.61|2.49|2.83
7|64951-27-5|N/A|3.18|2.73|2.52|2.81
8|64951-30-0|N/A|3.27|2.68|2.93|2.96
9|64951-32-2|N/A|3.41|2.85|2.79|3.02
10|64951-33-3|N/A|2.64|2.86|2.91|2.80
11|64951-34-4|N/A|2.65|2.45|2.91|2.67
12|64953-12-4|N/A|N/A|2.42|2.16|2.29
13|65-22-5|N/A|N/A|1.87|1.72|1.80
14|65-23-6|1.63|1.53|1.15|1.74|1.48
15|65-29-2|N/A|N/A|3.00|2.73|2.87
16|65-45-2|2.15|2.10|1.76|1.98|1.95
17|65-85-0|1.86|1.85|2.07|2.12|2.01
18|650-51-1|N/A|2.60|2.50|2.50|2.53
19|65002-17-7|1.76|1.80|1.61|2.41|1.94
20|6504-77-4|1.90|1.77|2.48|2.69|2.31
21|6506-37-2|2.17|2.60|1.89|1.78|2.09
22|65089-17-0|N/A|N/A|2.82|2.86|2.84
23|651-06-9|1.67|1.64|2.16|1.74|1.84
24|65141-46-0|2.24|N/A|3.45|2.61|3.03
25|6515-38-4|N/A|3.24|2.89|3.28|3.14
26|65183-11-1|2.25|2.43|3.18|2.56|2.72
27|652-37-9|2.42|2.36|1.94|2.55|2.28
28|652-67-5|0.78|2.72|1.85|1.51|2.03
29|65235-63-4|1.45|1.87|2.75|1.93|2.19
30|65277-42-1|3.50|3.27|2.87|2.76|2.97
31|6528-34-3|N/A|N/A|2.30|1.97|2.14
32|653-03-2|3.00|2.85|2.69|2.55|2.69
33|65323-13-9|N/A|2.59|1.76|1.94|2.10
34|6533-00-2|1.79|2.10|1.37|2.65|2.04
35|65405-73-4|N/A|1.76|1.64|1.59|1.67
36|65405-77-8|1.64|1.78|2.11|1.96|1.95
37|65442-31-1|2.26|2.17|2.19|1.84|2.07
38|65463-19-6|1.80|1.71|4.30|2.01|2.67
39|65474-39-7|3.90|3.79|3.28|3.37|3.48
40|655-35-6|N/A|3.66|2.69|2.55|2.96
41|6556-11-2|N/A|2.71|1.55|2.01|2.09
42|6558-78-7|2.29|2.55|2.23|2.38|2.39
43|656-49-5|4.51|4.29|4.21|4.28|4.26
44|65610-14-2|4.02|3.92|3.61|2.68|3.40
45|657-27-2|N/A|1.89|1.43|1.99|1.77
46|657-84-1|1.84|1.85|1.85|1.76|1.82
47|6574-99-8|N/A|2.67|2.30|1.66|2.21
48|65765-07-3|2.27|2.34|3.00|2.57|2.64
49|6577-41-9|N/A|2.69|3.14|2.62|2.82
50|65793-50-2|2.59|2.58|2.48|2.23|2.43
51|6586-89-6|2.05|N/A|2.12|2.79|2.46
52|6587-23-1|3.98|4.09|3.73|4.18|4.00
53|65871-41-2|N/A|N/A|2.23|2.42|2.33
54|65899-73-2|2.70|2.68|3.04|2.10|2.60
55|65907-30-4|3.86|3.89|3.65|3.91|3.82
56|6596-74-3|4.22|3.19|2.83|3.19|3.07
57|65986-80-3|2.26|2.24|2.15|2.34|2.24
58|66-22-8|N/A|N/A|N/A|1.44|N/A
59|66-25-1|1.31|1.92|1.51|1.86|1.77
60|66-27-3|2.69|2.76|2.91|2.77|2.81
61|66-32-0|5.15|5.08|2.35|3.53|3.65
62|66-75-1|N/A|2.85|4.83|3.64|3.77
63|66-76-2|N/A|2.74|1.64|3.76|2.71
64|66-77-3|2.37|2.20|2.31|2.01|2.18
65|66-81-9|5.15|3.85|2.03|4.23|3.37
66|660-68-4|2.13|2.26|1.71|1.86|1.94
67|66017-91-2|2.21|2.13|1.92|2.22|2.09
68|66063-05-6|N/A|2.97|2.60|2.77|2.78
69|6607-45-0|1.64|1.70|2.18|1.86|1.91
70|6607-49-4|1.75|1.82|1.62|1.69|1.71
71|66085-59-4|N/A|2.72|2.21|2.58|2.50
72|6609-36-5|5.40|4.18|4.04|4.13|4.12
73|6609-37-6|4.33|4.23|4.41|4.49|4.38
74|6609-38-7|4.38|4.25|4.33|4.06|4.21
75|6609-39-8|4.43|4.27|4.00|3.94|4.07
76|6609-40-1|4.68|4.26|4.17|4.03|4.15
77|6609-41-2|3.52|3.85|4.66|4.21|4.24
78|6609-42-3|3.74|4.06|4.50|4.32|4.29
79|6609-43-4|3.92|4.08|4.41|4.26|4.25
80|6609-53-6|4.76|4.68|4.53|4.55|4.59
81|661-19-8|N/A|1.50|1.69|1.28|1.49
82|6610-29-3|3.88|N/A|3.49|3.37|3.43
83|66104-23-2|N/A|N/A|N/A|2.95|N/A
84|66108-95-0|N/A|N/A|1.25|2.09|1.67
85|66125-72-2|N/A|2.37|2.38|2.55|2.43
86|6613-44-1|N/A|1.61|1.84|2.01|1.82
87|6615-00-5|N/A|2.30|2.18|2.33|2.27
88|6620-60-6|1.22|2.08|1.75|2.14|1.99
89|66215-27-8|1.69|1.92|1.91|2.57|2.13
90|66227-09-6|2.14|2.10|1.73|2.30|2.04
91|66230-04-4|3.11|2.69|3.18|3.63|3.16
92|66232-25-5|4.22|3.72|3.88|3.80|3.80
93|66232-26-6|3.94|3.77|3.75|3.72|3.75
94|66232-27-7|3.79|3.77|3.84|3.80|3.80
95|66232-28-8|4.01|3.76|3.79|3.69|3.75
96|66232-29-9|3.70|3.73|3.79|3.80|3.77
97|66232-30-2|3.42|3.68|3.81|3.88|3.79
98|66246-88-6|2.13|2.19|2.56|2.14|2.30
99|6627-34-5|1.87|1.92|1.78|2.02|1.90
100|66276-87-7|3.44|3.78|3.97|3.88|3.88
101|66309-69-1|N/A|1.68|1.77|1.81|1.75
102|66309-83-9|N/A|N/A|N/A|1.77|N/A
103|66346-01-8|1.85|1.95|2.48|2.46|2.30
104|6635-73-0|2.93|3.09|3.32|2.77|3.06
105|66357-35-5|N/A|N/A|2.85|3.21|3.03
106|66364-74-7|N/A|2.63|3.72|2.83|3.06
107|6637-88-3|N/A|N/A|2.51|1.74|2.12
108|66408-78-4|N/A|2.02|1.93|1.51|1.82
109|66415-55-2|N/A|1.55|1.44|1.48|1.49
110|6642-31-5|N/A|N/A|1.89|2.52|2.20
111|66422-95-5|N/A|2.32|1.94|2.57|2.28
112|66441-23-4|2.19|2.23|2.47|2.70|2.47
113|66492-51-1|N/A|1.48|1.65|2.09|1.74
114|665-66-7|2.23|2.22|2.14|3.25|2.54
115|66501-16-4|1.71|2.12|2.46|2.36|2.31
116|66505-62-2|N/A|2.23|2.16|2.26|2.22
117|66505-63-3|N/A|2.37|2.52|2.33|2.40
118|66505-64-4|N/A|N/A|2.46|2.26|2.36
119|66508-37-0|N/A|N/A|1.93|1.60|1.76
120|7696-12-0|1.85|1.80|2.07|1.85|1.91
121|66575-29-9|2.21|2.80|2.08|3.53|2.80
122|6659-45-6|2.20|3.06|3.05|3.71|3.27
123|666-84-2|N/A|1.88|2.48|1.65|2.00
124|66671-82-7|N/A|2.73|2.27|2.46|2.49
125|666816-98-4|N/A|N/A|3.15|2.85|3.00
126|6673-35-4|1.89|1.93|1.90|1.77|1.87
127|66734-13-2|2.16|2.95|2.65|2.45|2.68
128|6674-22-2|N/A|2.33|3.00|2.38|2.57
129|66794-74-9|N/A|2.79|2.93|2.85|2.86
130|66803-19-8|N/A|1.46|1.49|1.62|1.52
131|66827-38-1|2.97|2.69|3.26|3.63|3.19
132|6683-19-8|N/A|N/A|3.67|2.78|3.23
133|66839-98-3|3.98|3.98|3.53|3.95|3.82
134|66839-99-4|3.95|3.95|4.18|3.97|4.04
135|66840-00-4|3.96|3.96|3.71|3.95|3.87
136|66840-01-5|3.97|3.97|3.79|3.95|3.90
137|66841-25-6|3.83|3.24|3.29|2.72|3.08
138|6685-76-3|N/A|N/A|2.15|1.89|2.02
139|66871-56-5|3.08|2.99|2.01|2.22|2.41
140|66898-62-2|1.54|2.28|3.72|3.04|3.01
141|669-90-9|N/A|N/A|1.39|0.98|1.19
142|669005-94-1|N/A|3.29|3.02|2.88|3.06
143|66941-57-9|N/A|N/A|2.38|2.44|2.41
144|66952-49-6|N/A|N/A|3.05|2.76|2.91
145|66968-39-6|N/A|1.78|3.81|2.06|2.55
146|67-03-8|N/A|2.55|2.58|3.03|2.72
147|67-20-9|2.60|2.61|2.29|2.59|2.50
148|67-30-1|5.96|2.87|2.67|2.36|2.63
149|67-42-5|2.02|1.93|1.65|2.24|1.94
150|67-45-8|1.98|1.95|2.19|2.80|2.31
151|67-47-0|1.70|1.70|2.13|2.20|2.01
152|67-48-1|N/A|N/A|1.95|1.93|1.94
153|67-51-6|N/A|2.44|2.29|2.25|2.33
154|67-52-7|N/A|1.62|1.47|1.17|1.42
155|67-56-1|0.76|N/A|2.23|2.32|2.27
156|67-63-0|1.08|1.03|1.76|1.51|1.43
157|67-64-1|1.00|1.47|1.80|0.94|1.40
158|67-66-3|2.23|1.93|1.50|2.04|1.82
159|67-68-5|0.73|0.62|0.85|1.06|0.84
160|67-71-0|N/A|2.93|2.74|2.91|2.86
161|67-72-1|1.73|1.67|2.45|2.51|2.21
162|67-73-2|N/A|4.31|3.80|3.31|3.80
163|67-92-5|N/A|2.28|3.33|2.19|2.60
164|67-97-0|3.96|3.68|3.74|4.25|3.89
165|670-40-6|2.40|2.01|1.75|2.28|2.01
166|670-54-2|4.41|N/A|2.51|2.75|2.63
167|6707-60-4|N/A|2.12|2.50|1.68|2.10
168|67075-37-0|N/A|1.71|1.92|2.07|1.90
169|671-04-5|3.85|3.56|2.53|2.81|2.97
170|671-95-4|2.90|2.13|1.53|1.72|1.79
171|6711-48-4|2.14|2.26|2.17|2.34|2.25
172|67129-08-2|2.44|2.53|2.59|2.49|2.53
173|67151-63-7|N/A|2.32|1.67|2.01|2.00
174|672-04-8|N/A|3.46|3.69|3.92|3.69
175|67210-66-6|1.67|2.41|2.22|3.73|2.79
176|6723-40-6|3.17|3.12|2.00|2.85|2.66
177|67238-62-4|2.62|2.77|2.10|3.16|2.68
178|67239-04-7|2.01|1.51|1.82|1.71|1.68
179|67239-26-3|1.15|1.30|2.80|2.70|2.26
180|6724-53-4|N/A|2.30|2.93|2.11|2.45
181|67255-31-6|1.63|1.99|1.84|1.89|1.91
182|6728-26-3|2.10|1.92|2.06|1.98|1.99
183|673-04-1|2.57|2.42|2.32|2.31|2.35
184|673-31-4|2.21|2.11|2.44|2.51|2.35
185|67306-00-7|2.28|2.27|3.06|2.49|2.61
186|67564-91-4|2.00|1.98|2.31|2.49|2.26
187|6731-36-8|1.37|1.52|1.75|1.70|1.66
188|6734-80-1|N/A|2.51|3.15|N/A|2.83
189|67369-98-6|3.21|3.30|3.52|3.43|3.42
190|67369-99-7|3.66|3.35|3.45|3.22|3.34
191|67370-00-7|N/A|2.81|3.34|3.18|3.11
192|67375-30-8|3.72|3.00|3.05|2.52|2.86
193|67403-00-3|N/A|N/A|2.30|2.16|2.23
194|67446-03-1|1.74|N/A|1.86|2.11|1.99
195|674773-12-7|N/A|N/A|2.39|2.81|2.60
196|67485-29-4|2.64|2.79|3.01|3.27|3.02
197|675-62-7|N/A|0.81|1.17|1.97|1.32
198|6753-24-8|3.01|2.98|2.83|2.83|2.88
199|6754-13-8|3.32|3.94|2.17|2.84|2.98
200|67557-56-6|2.30|2.03|2.12|2.18|2.11
201|67557-57-7|3.01|2.15|2.71|2.26|2.37
202|67584-55-8|N/A|N/A|N/A|3.32|N/A
203|676-83-5|N/A|N/A|2.79|2.05|2.42
204|67610-51-9|N/A|2.64|2.51|2.55|2.57
205|67704-68-1|2.17|1.93|2.18|3.39|2.50
206|67715-80-4|N/A|1.93|1.37|2.38|1.89
207|67746-30-9|2.30|1.91|1.65|1.60|1.72
208|67747-09-5|2.37|2.35|2.23|2.48|2.36
209|67785-74-4|N/A|1.67|1.81|1.62|1.70
210|67785-77-7|N/A|1.81|1.69|1.72|1.74
211|67786-25-8|N/A|N/A|2.16|1.89|2.02
212|67801-20-1|N/A|2.39|1.83|1.77|2.00
213|67801-38-1|1.57|1.81|1.53|1.47|1.60
214|67814-76-0|N/A|1.63|1.96|1.62|1.74
215|67874-80-0|N/A|1.38|1.19|1.26|1.28
216|67874-81-1|N/A|1.86|1.30|1.21|1.46
217|67883-79-8|N/A|1.96|N/A|1.75|1.85
218|6789-80-6|1.80|1.90|2.05|2.08|2.01
219|6789-88-4|1.23|1.93|1.87|1.82|1.87
220|679-36-7|4.90|4.79|3.64|2.98|3.80
221|6790-58-5|N/A|1.75|0.94|1.35|1.35
222|67989-88-2|N/A|2.46|2.15|2.18|2.26
223|67990-05-0|N/A|2.55|2.60|3.00|2.72
224|68-11-1|2.91|2.91|2.80|2.41|2.71
225|68-12-2|1.42|1.46|2.32|1.19|1.66
226|68-26-8|2.16|2.19|2.73|1.73|2.22
227|68-36-0|1.99|2.26|1.90|2.06|2.07
228|68-41-7|N/A|2.97|2.27|2.27|2.50
229|68-88-2|2.65|2.62|2.37|2.57|2.52
230|68-89-3|N/A|1.89|2.36|2.12|2.13
231|680-31-9|1.83|2.04|3.61|4.33|3.32
232|68015-78-1|2.24|2.23|2.04|2.12|2.13
233|68037-57-0|N/A|1.68|1.78|1.51|1.66
234|6804-07-5|N/A|N/A|2.14|2.05|2.09
235|68049-83-2|N/A|N/A|2.70|2.14|2.42
236|68085-85-8|3.50|3.34|3.16|2.84|3.11
237|6809-52-5|N/A|2.23|1.56|1.81|1.87
238|74764-40-2|N/A|2.53|3.49|3.20|3.07
239|681-06-1|N/A|2.91|2.42|2.99|2.77
240|681-71-0|3.80|4.36|2.56|3.81|3.58
241|68104-02-9|N/A|2.66|3.23|2.95|2.94
242|68133-72-2|1.54|1.67|1.56|1.53|1.59
243|68133-73-3|N/A|1.51|1.35|1.33|1.40
244|6814-58-0|2.66|2.90|2.55|2.25|2.57
245|68141-17-3|N/A|1.84|1.34|1.36|1.51
246|68157-60-8|N/A|1.85|1.41|2.78|2.02
247|68171-33-5|N/A|1.29|1.16|1.41|1.29
248|68189-23-1|N/A|2.24|1.86|2.98|2.36
249|682-01-9|N/A|1.87|2.53|1.36|1.92
250|682-09-7|1.52|2.30|2.21|1.77|2.09