Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
88|5456-05-3|N/A|N/A|N/A|N/A|N/A
1|54-95-5|2.99|3.13|2.15|2.92|2.73
2|540-07-8|N/A|1.53|1.38|0.90|1.27
3|540-18-1|1.11|1.17|1.43|1.21|1.27
4|540-23-8|2.50|2.55|2.18|2.36|2.37
5|540-37-4|2.62|N/A|2.53|2.30|2.41
6|540-49-8|3.48|2.14|2.48|2.97|2.53
7|540-54-5|N/A|1.61|1.58|1.68|1.63
8|540-59-0|2.10|1.96|1.71|1.83|1.83
9|540-63-6|N/A|2.24|1.93|2.02|2.06
10|540-72-7|N/A|N/A|N/A|1.90|N/A
11|540-73-8|2.78|2.12|1.66|1.33|1.70
12|540-84-1|N/A|0.63|1.84|1.48|1.31
13|540-88-5|1.45|1.48|1.50|1.76|1.58
14|540-97-6|N/A|N/A|3.10|2.16|2.63
15|54029-21-9|N/A|2.50|2.05|2.33|2.30
16|54041-17-7|N/A|2.56|2.65|2.83|2.68
17|54063-53-5|N/A|2.71|3.15|2.88|2.91
18|5408-74-2|2.04|2.17|1.96|2.28|2.14
19|541-02-6|N/A|N/A|2.15|2.16|2.16
20|541-28-6|2.14|3.11|1.74|2.88|2.57
21|541-41-3|2.60|2.63|2.29|2.15|2.36
22|541-47-9|1.45|1.50|1.98|1.78|1.75
23|541-53-7|4.43|3.77|3.51|2.94|3.40
24|541-73-1|N/A|2.11|2.24|2.11|2.15
25|541-85-5|1.56|1.57|1.77|1.58|1.64
26|541-91-3|N/A|1.53|2.67|2.20|2.13
27|5411-22-3|3.17|2.70|2.31|2.71|2.57
28|54110-25-7|N/A|1.78|2.63|2.13|2.18
29|54112-23-1|N/A|2.20|3.13|2.80|2.71
30|5413-60-5|N/A|1.97|2.41|2.00|2.13
31|54143-56-5|N/A|2.82|2.23|3.91|2.99
32|5415-44-1|N/A|2.57|1.92|2.18|2.22
33|5417-35-6|N/A|2.13|2.03|2.25|2.14
34|5418-63-3|N/A|2.80|1.41|N/A|2.10
35|542-08-5|N/A|1.44|1.48|1.30|1.41
36|542-56-3|2.40|N/A|3.14|N/A|N/A
37|542-58-5|4.09|2.61|2.45|1.69|2.25
38|542-59-6|1.10|0.83|1.43|1.29|1.18
39|542-75-6|2.37|2.50|2.47|2.30|2.42
40|542-76-7|3.95|3.28|2.87|3.22|3.12
41|542-78-9|2.06|2.10|2.48|2.27|2.28
42|542-92-7|2.77|2.37|2.42|1.34|2.04
43|5421-46-5|2.91|2.91|2.80|2.84|2.85
44|5424-01-1|N/A|2.20|1.48|2.11|1.93
45|54240-36-7|N/A|3.96|3.17|2.84|3.32
46|54249-44-4|N/A|2.13|1.52|2.27|1.97
47|5426-89-1|2.89|2.84|2.53|2.76|2.71
48|54266-44-3|3.56|3.60|3.48|3.95|3.67
49|54266-46-5|4.20|4.05|4.49|3.78|4.11
50|54266-55-6|3.71|3.71|3.10|3.85|3.55
51|54266-80-7|3.42|3.56|3.54|3.94|3.68
52|54266-83-0|4.13|4.17|4.13|4.25|4.18
53|54270-10-9|2.06|2.19|2.01|3.13|2.44
54|54289-46-2|N/A|N/A|1.97|2.27|2.12
55|54299-17-1|N/A|2.06|2.36|2.53|2.32
56|543-39-5|1.46|1.98|2.01|1.73|1.91
57|543-49-7|1.65|1.72|1.96|1.79|1.82
58|543-82-8|2.38|2.32|1.86|2.55|2.24
59|54301-26-7|N/A|1.77|2.04|1.59|1.80
60|5432-28-0|3.68|2.84|2.67|3.40|2.97
61|5434-57-1|N/A|1.61|1.63|1.76|1.67
62|5435-64-3|1.64|1.67|1.72|1.68|1.69
63|54350-48-0|N/A|1.79|2.11|1.93|1.94
64|5436-21-5|1.33|1.28|1.41|1.27|1.32
65|5437-98-9|2.09|2.05|2.18|2.43|2.22
66|54395-36-7|2.09|2.56|1.76|2.31|2.21
67|54395-37-8|2.27|2.38|1.70|2.44|2.17
68|544-01-4|N/A|1.62|1.66|1.38|1.55
69|544-10-5|N/A|2.43|1.16|1.67|1.75
70|544-16-1|3.09|N/A|2.75|N/A|N/A
71|544-25-2|3.21|3.24|2.54|2.00|2.60
72|544-40-1|1.82|2.38|1.41|2.21|2.00
73|544-63-8|N/A|1.24|1.35|1.32|1.31
74|544-76-3|N/A|1.03|1.62|1.68|1.44
75|544-92-3|N/A|N/A|N/A|2.86|N/A
76|54406-48-3|2.21|2.26|2.64|1.87|2.26
77|54423-67-5|N/A|1.90|N/A|2.06|1.98
78|5444-75-7|N/A|1.54|1.60|1.37|1.50
79|54460-46-7|1.41|1.37|1.61|1.81|1.60
80|545-06-2|2.76|2.67|3.09|2.63|2.80
81|545-55-1|3.67|4.05|4.49|3.40|3.98
82|54504-70-0|1.39|1.99|2.68|2.86|2.51
83|54527-84-3|N/A|N/A|2.64|2.47|2.55
84|54533-86-7|N/A|2.78|3.60|3.22|3.20
85|54546-26-8|N/A|2.26|1.93|1.56|1.92
86|5455-98-1|1.64|1.67|2.04|2.43|2.04
87|54556-98-8|N/A|3.00|2.70|3.42|3.04
89|54573-75-0|5.07|5.56|4.05|4.26|4.62
90|5459-04-1|N/A|1.46|1.72|1.66|1.61
91|5459-58-5|1.53|1.53|1.74|1.38|1.55
92|5459-90-5|2.78|2.65|N/A|2.98|2.81
93|5459-93-8|2.33|2.39|2.57|2.50|2.48
94|54593-83-8|5.22|N/A|3.30|2.69|2.99
95|546-56-5|N/A|N/A|N/A|3.81|N/A
96|546-80-5|2.48|1.91|1.58|1.44|1.64
97|546-88-3|N/A|N/A|1.09|1.48|1.29
98|546-93-0|N/A|N/A|N/A|1.57|N/A
99|54622-43-4|2.04|2.15|1.29|2.01|1.82
100|5465-00-9|2.33|2.28|2.50|1.67|2.15
101|54660-00-3|N/A|2.55|2.47|4.09|3.04
102|547-58-0|N/A|2.09|2.05|1.73|1.96
103|547-64-8|N/A|1.42|1.10|1.18|1.23
104|54708-68-8|2.24|2.51|2.11|2.45|2.36
105|5471-51-2|2.10|2.06|1.81|2.87|2.24
106|54767-75-8|2.29|2.18|1.94|2.30|2.14
107|54778-70-0|2.90|2.90|2.56|2.62|2.69
108|548-00-5|N/A|2.60|3.85|2.88|3.11
109|548-62-9|N/A|2.56|2.41|2.63|2.53
110|548-68-5|N/A|N/A|2.70|3.81|3.26
111|548-73-2|2.70|2.72|2.53|2.34|2.53
112|54856-23-4|1.35|2.59|1.47|1.59|1.88
113|54857-86-2|N/A|2.02|1.50|1.68|1.73
114|5486-77-1|N/A|2.68|2.82|2.66|2.72
115|549-18-8|2.94|2.99|2.82|3.01|2.94
116|54903-12-7|N/A|2.30|2.43|3.16|2.63
117|54903-57-0|N/A|N/A|1.53|2.55|2.04
118|54903-59-2|N/A|1.78|1.75|1.37|1.63
119|54903-60-5|N/A|2.41|2.06|3.09|2.52
120|54903-61-6|N/A|N/A|2.62|2.81|2.71
121|54903-63-8|N/A|2.93|1.99|3.26|2.73
122|54903-65-0|N/A|2.60|2.85|2.92|2.79
123|54910-89-3|2.57|2.45|2.55|2.48|2.49
124|54915-62-7|1.89|2.16|1.94|2.38|2.16
125|54927-63-8|4.96|4.86|4.31|4.47|4.55
126|54935-04-5|N/A|1.90|3.58|2.33|2.60
127|54941-75-2|2.67|2.56|3.27|2.31|2.71
128|54941-76-3|N/A|2.64|2.27|2.50|2.47
129|54941-79-6|N/A|2.72|2.58|2.36|2.55
130|54941-81-0|N/A|2.49|2.25|2.37|2.37
131|54941-82-1|N/A|3.06|2.53|2.48|2.69
132|54965-21-8|2.04|2.09|1.53|2.24|1.95
133|54965-24-1|1.96|2.09|2.14|2.06|2.10
134|55-18-5|2.67|2.82|2.79|2.70|2.77
135|55-22-1|1.39|1.53|1.86|2.50|1.96
136|55-31-2|N/A|1.74|2.51|2.07|2.11
137|55-37-8|2.47|2.71|3.63|3.49|3.28
138|55-38-9|3.19|3.31|4.16|3.74|3.74
139|55-52-7|3.65|2.99|3.46|2.78|3.07
140|55-56-1|1.60|1.90|4.38|2.65|2.98
141|55-63-0|3.33|2.44|2.22|2.24|2.30
142|55-65-2|2.28|2.18|1.49|2.65|2.11
143|55-80-1|2.20|2.08|2.22|2.16|2.15
144|55-86-7|4.19|4.20|2.49|4.10|3.60
145|55-91-4|4.57|4.49|2.34|2.80|3.21
146|55-97-0|N/A|N/A|1.53|2.73|2.13
147|550-28-7|N/A|N/A|2.59|2.52|2.56
148|550-70-9|N/A|2.86|3.21|2.19|2.76
149|5504-68-7|1.48|N/A|1.84|1.95|1.90
150|55066-48-3|N/A|1.90|1.61|1.86|1.79
151|55079-83-9|N/A|1.93|2.12|2.86|2.30
152|551-06-4|2.97|2.93|2.33|3.01|2.76
153|551-08-6|2.01|2.20|2.14|1.84|2.06
154|551-11-1|2.48|2.74|3.74|3.43|3.30
155|5510-99-6|N/A|2.15|2.17|2.10|2.14
156|55134-13-9|4.62|4.25|2.79|3.85|3.63
157|55142-85-3|2.17|2.24|1.94|2.44|2.21
158|55179-31-2|N/A|2.25|2.49|2.29|2.34
159|552-30-7|N/A|N/A|2.43|1.94|2.19
160|55203-12-8|1.69|1.74|1.31|2.16|1.74
161|5521-31-3|N/A|1.82|2.47|2.80|2.36
162|55219-65-3|1.89|1.93|2.87|2.39|2.40
163|55232-76-3|N/A|2.57|1.94|2.56|2.36
164|55232-77-4|N/A|2.15|2.42|2.51|2.36
165|55232-78-5|N/A|2.47|1.95|2.56|2.33
166|55232-79-6|N/A|N/A|2.47|2.56|2.52
167|55232-80-9|N/A|2.58|2.85|2.42|2.62
168|55232-81-0|N/A|2.60|2.71|2.56|2.62
169|55232-82-1|N/A|2.55|2.86|2.56|2.66
170|55242-55-2|2.51|2.50|2.32|2.38|2.40
171|55268-74-1|2.04|2.65|3.24|2.88|2.92
172|55268-75-2|1.63|1.64|3.63|1.88|2.38
173|55283-68-6|1.52|1.71|3.05|1.95|2.24
174|55285-14-8|3.87|3.86|3.97|3.90|3.91
175|55290-64-7|2.26|2.54|3.38|2.56|2.83
176|55297-95-5|2.35|2.61|3.30|3.32|3.08
177|553-26-4|2.96|3.02|1.85|1.85|2.24
178|553-27-5|2.96|2.85|2.33|3.68|2.95
179|553-86-6|N/A|N/A|2.02|2.08|2.05
180|55335-06-3|2.61|2.60|3.58|2.53|2.90
181|5534-09-8|N/A|3.58|3.80|2.45|3.28
182|5534-95-2|N/A|1.36|2.37|2.87|2.20
183|5536-17-4|N/A|1.87|1.88|2.34|2.03
184|554-00-7|2.00|2.10|2.39|2.64|2.38
185|554-12-1|1.25|1.37|1.54|1.09|1.34
186|554-13-2|N/A|N/A|N/A|1.57|N/A
187|554-14-3|1.49|1.64|1.87|1.96|1.82
188|554-18-7|N/A|N/A|2.03|1.37|1.70
189|554-84-7|2.63|2.47|3.21|2.51|2.73
190|55406-53-6|N/A|N/A|2.41|1.78|2.09
191|55453-87-7|3.27|2.62|3.05|2.79|2.82
192|55458-76-9|1.46|1.57|1.93|1.95|1.82
193|5547-29-5|N/A|N/A|2.04|1.62|1.83
194|555-16-8|1.51|1.80|2.92|2.06|2.26
195|555-30-6|1.63|1.60|1.76|1.76|1.71
196|555-37-3|2.40|2.32|1.72|1.69|1.91
197|555-43-1|N/A|N/A|0.96|1.57|1.27
198|555-57-7|2.73|2.81|2.82|2.75|2.79
199|555-77-1|4.61|4.52|4.71|3.86|4.37
200|555-84-0|2.12|2.23|2.48|2.38|2.37
201|555-89-5|1.67|1.70|1.96|2.37|2.01
202|5550-12-9|N/A|N/A|2.38|3.19|2.79
203|55511-98-3|2.22|2.31|1.90|2.34|2.19
204|55512-33-9|2.28|2.13|3.18|2.52|2.61
205|55543-68-5|N/A|1.97|1.96|1.94|1.96
206|55589-62-3|N/A|2.45|2.12|2.08|2.22
207|556-22-9|1.99|2.12|2.70|2.12|2.31
208|556-52-5|2.25|2.24|2.69|2.21|2.38
209|556-56-9|4.22|N/A|3.14|3.48|3.31
210|556-61-6|3.01|N/A|2.58|3.00|2.79
211|556-64-9|3.09|N/A|2.66|2.52|2.59
212|556-67-2|2.29|2.31|2.77|2.56|2.55
213|556-82-1|2.03|1.61|1.34|1.92|1.63
214|556-88-7|1.01|1.26|2.19|2.27|1.91
215|5560-69-0|N/A|N/A|2.50|2.07|2.28
216|5560-72-5|2.56|1.61|2.03|2.43|2.02
217|55634-91-8|N/A|2.14|2.70|1.94|2.26
218|55635-13-7|N/A|2.14|2.70|1.94|2.26
219|55646-15-6|1.46|1.67|1.37|2.07|1.70
220|5566-34-7|2.91|2.66|2.62|2.44|2.57
221|55661-38-6|N/A|N/A|2.52|3.37|2.94
222|55689-65-1|3.39|2.72|3.16|3.26|3.05
223|557-30-2|N/A|N/A|2.51|N/A|N/A
224|557-36-8|1.47|1.66|1.62|2.81|2.03
225|557-40-4|2.49|2.08|3.33|1.96|2.46
226|557-48-2|N/A|1.45|N/A|1.47|1.46
227|557-75-5|1.82|1.81|2.11|1.34|1.75
228|55719-85-2|N/A|1.70|1.71|1.57|1.66
229|55721-11-4|N/A|4.39|4.81|4.67|4.62
230|55726-47-1|N/A|1.71|2.19|2.32|2.07
231|55769-64-7|N/A|2.55|1.92|2.19|2.22
232|5579-85-1|2.70|2.38|2.61|2.38|2.46
233|558-25-8|4.69|2.77|2.82|2.88|2.82
234|558-30-5|1.27|1.44|1.73|1.95|1.71
235|5581-45-3|2.60|2.96|2.66|2.69|2.77
236|55814-41-0|1.43|1.81|2.31|2.36|2.16
237|55837-27-9|1.81|2.00|2.55|1.90|2.15
238|5585-39-7|1.68|1.78|1.92|1.73|1.81
239|55861-78-4|2.52|1.20|1.92|2.06|1.72
240|5587-89-3|2.76|2.71|4.21|2.34|3.08
241|5588-33-0|2.78|2.81|2.75|2.94|2.83
242|5591-45-7|2.79|2.95|2.67|2.82|2.82
243|5593-20-4|N/A|3.18|3.25|2.45|2.96
244|55934-93-5|N/A|1.72|1.79|1.72|1.75
245|5598-13-0|2.25|2.49|2.57|3.12|2.73
246|5598-15-2|3.39|2.99|3.61|2.62|3.07
247|5598-52-7|2.55|2.75|2.19|3.03|2.66
248|55981-09-4|N/A|N/A|3.36|2.52|2.94
249|55985-32-5|N/A|N/A|2.10|2.25|2.17
250|55994-28-0|2.79|2.86|3.61|2.97|3.15