Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
1|50-10-2|N/A|1.92|3.33|2.81|2.69
2|50-12-4|2.41|2.40|2.61|2.16|2.39
3|50-14-6|4.60|3.73|3.66|4.04|3.81
4|50-18-0|3.42|3.38|3.36|3.51|3.42
5|50-21-5|1.41|1.20|1.45|1.41|1.35
6|50-27-1|N/A|2.76|2.53|1.99|2.43
7|50-29-3|3.61|N/A|2.91|2.94|2.93
8|50-31-7|2.54|1.93|1.65|2.03|1.87
9|50-33-9|3.10|2.56|2.64|2.31|2.50
10|50-34-0|N/A|2.63|2.96|2.81|2.80
11|50-35-1|3.36|2.81|1.69|2.23|2.24
12|50-41-9|1.85|2.25|N/A|2.06|2.15
13|50-44-2|2.74|2.80|3.06|2.65|2.84
14|50-45-3|N/A|2.55|2.56|1.88|2.33
15|50-47-5|2.85|2.85|2.95|2.74|2.85
16|50-48-6|2.94|2.99|2.82|3.05|2.95
17|50-49-7|3.05|3.02|3.30|2.67|3.00
18|50-52-2|2.57|2.57|2.36|2.38|2.44
19|50-53-3|3.35|3.11|2.86|2.67|2.88
20|50-55-5|3.16|3.16|2.96|3.07|3.06
21|50-56-6|N/A|3.69|N/A|2.23|2.96
22|50-59-9|2.22|2.17|1.72|2.53|2.14
23|50-60-2|N/A|2.83|2.26|2.69|2.59
24|50-65-7|2.12|2.35|2.66|2.52|2.51
25|50-70-4|1.06|1.10|1.32|0.98|1.13
26|50-71-5|1.44|1.74|1.71|1.79|1.74
27|50-76-0|N/A|N/A|N/A|3.88|N/A
28|50-78-2|2.96|2.94|2.06|2.12|2.38
29|50-81-7|N/A|N/A|1.46|1.02|1.24
30|50-91-9|3.06|2.44|1.90|2.13|2.15
31|50-99-7|N/A|1.07|1.55|1.10|1.24
32|500-28-7|3.02|3.21|3.44|3.82|3.49
33|500-38-9|2.18|2.37|1.36|2.17|1.97
34|500008-45-7|N/A|2.14|1.85|2.41|2.14
35|500011-86-9|N/A|N/A|2.45|2.21|2.33
36|5001-99-0|2.56|2.70|2.78|3.10|2.86
37|5002-47-1|4.49|4.30|3.65|3.86|3.94
38|5003-48-5|1.95|1.88|2.47|2.28|2.21
39|501-53-1|1.75|1.50|1.40|1.82|1.57
40|501-68-8|1.79|2.16|2.03|2.14|2.11
41|502-44-3|1.43|1.32|1.87|1.48|1.56
42|502-47-6|1.81|1.82|N/A|1.48|1.65
43|502-55-6|2.70|2.79|2.37|3.02|2.73
44|502-85-2|N/A|1.73|1.77|1.71|1.74
45|5026-62-0|N/A|N/A|1.89|1.93|1.91
46|5026-74-4|N/A|2.26|1.80|2.14|2.07
47|50264-69-2|2.28|1.99|2.32|2.22|2.17
48|50264-86-3|2.40|2.33|2.11|2.16|2.20
49|5029-46-9|2.50|2.58|2.30|3.16|2.68
50|503-74-2|1.74|1.46|1.86|1.62|1.65
51|503-87-7|2.44|2.09|2.66|2.75|2.50
52|50335-03-0|N/A|5.81|4.52|3.02|4.45
53|50335-55-2|2.56|2.45|3.41|1.87|2.58
54|5036-48-6|N/A|2.73|2.48|2.05|2.42
55|503614-91-3|N/A|3.11|3.16|2.71|2.99
56|50370-12-2|N/A|1.19|1.65|1.62|1.49
57|504-15-4|2.17|2.04|1.68|2.55|2.09
58|504-17-6|N/A|4.00|2.13|2.98|3.04
59|504-24-5|3.65|3.39|2.28|1.34|2.34
60|504-29-0|2.67|2.51|2.92|2.57|2.67
61|504-63-2|N/A|1.25|1.39|0.99|1.21
62|504-90-5|1.98|2.19|2.76|2.80|2.58
63|50454-68-7|1.88|1.92|2.35|2.34|2.20
64|50471-44-8|1.46|2.43|2.24|2.03|2.23
65|505-29-3|1.64|1.51|2.36|1.53|1.80
66|505-32-8|N/A|1.68|2.12|2.13|1.98
67|505-52-2|N/A|1.38|1.67|1.30|1.45
68|505-60-2|3.97|3.54|3.02|3.41|3.33
69|505-66-8|1.55|1.36|2.67|2.43|2.15
70|5050-91-9|N/A|1.13|1.72|1.22|1.35
71|50512-35-1|2.39|N/A|1.91|3.16|2.54
72|50528-97-7|2.47|2.46|2.84|2.53|2.61
73|5053-06-5|2.42|2.61|2.42|2.81|2.61
74|5053-08-7|2.42|2.61|2.42|2.81|2.61
75|50539-66-7|4.12|4.36|4.13|4.02|4.17
76|50539-67-8|4.14|4.11|4.45|4.03|4.20
77|50539-70-3|3.49|3.39|4.02|3.72|3.71
78|50539-73-6|4.16|4.01|4.17|3.13|3.77
79|50539-74-7|4.21|4.04|4.21|3.12|3.79
80|50539-76-9|4.30|4.00|4.19|4.17|4.12
81|50539-80-5|4.73|4.69|3.81|3.90|4.13
82|50539-81-6|4.05|4.44|4.11|4.19|4.25
83|50563-36-5|2.20|2.22|2.10|2.32|2.21
84|50585-41-6|6.70|6.56|4.61|3.67|4.95
85|50590-01-7|2.65|2.61|3.17|3.78|3.19
86|50594-66-6|2.42|2.33|2.69|2.26|2.43
87|50594-77-9|2.12|2.37|2.66|2.43|2.49
88|506-59-2|1.81|1.69|N/A|1.72|1.70
89|506-64-9|N/A|N/A|N/A|2.86|N/A
90|506-93-4|N/A|N/A|2.48|1.55|2.01
91|5064-31-3|2.24|2.23|2.04|2.12|2.13
92|50673-06-8|N/A|3.88|3.04|3.80|3.57
93|50673-08-0|3.71|4.48|4.29|4.25|4.34
94|50673-09-1|N/A|4.15|3.53|3.81|3.83
95|50673-10-4|4.20|4.36|4.26|4.17|4.27
96|50673-11-5|4.20|4.25|4.52|4.01|4.26
97|50679-08-8|1.98|2.33|2.70|3.05|2.69
98|507-09-5|N/A|N/A|N/A|1.05|N/A
99|507-55-1|N/A|1.53|1.97|2.62|2.04
100|507-60-8|6.16|4.68|4.27|4.74|4.56
101|507-70-0|2.49|1.71|1.71|1.64|1.68
102|50700-72-6|N/A|N/A|2.78|2.19|2.49
103|50765-82-7|N/A|3.23|2.18|3.38|2.93
104|50765-97-4|N/A|2.94|3.24|3.46|3.22
105|50767-79-8|N/A|1.60|1.58|1.40|1.52
106|50776-39-1|N/A|2.23|2.39|2.67|2.43
107|50782-69-9|N/A|5.27|5.63|5.00|5.30
108|508-02-1|N/A|2.09|2.00|1.87|1.98
109|50802-69-2|4.14|4.05|3.68|4.17|3.97
110|50802-70-5|4.17|4.13|4.00|4.02|4.05
111|50816-18-7|N/A|1.48|1.44|1.87|1.60
112|50838-36-3|N/A|N/A|2.77|N/A|N/A
113|50847-11-5|2.23|2.55|1.42|2.36|2.11
114|50876-31-8|N/A|1.38|1.60|1.48|1.49
115|5089-70-3|N/A|1.61|1.91|1.38|1.64
116|5089-76-9|N/A|1.31|1.49|1.32|1.37
117|50892-23-4|2.49|2.76|3.72|2.99|3.16
118|509-09-1|N/A|2.40|1.28|2.43|2.04
119|509-14-8|3.18|3.17|2.50|2.93|2.87
120|509-86-4|N/A|2.68|3.76|3.42|3.29
121|5090-37-9|N/A|2.65|2.38|2.78|2.60
122|50915-31-6|1.89|3.26|2.47|3.48|3.07
123|50924-49-7|1.96|2.15|1.75|2.34|2.08
124|50995-94-3|2.38|2.41|2.49|1.98|2.30
125|51-03-6|1.74|2.03|2.47|2.23|2.24
126|51-05-8|N/A|2.19|1.63|1.57|1.80
127|51-06-9|2.08|2.30|2.92|2.74|2.65
128|51-12-7|2.24|2.23|2.66|2.50|2.46
129|51-14-9|2.17|2.12|2.42|2.27|2.27
130|51-18-3|4.20|3.91|3.04|2.61|3.19
131|51-21-8|N/A|N/A|N/A|1.84|N/A
132|51-28-5|3.79|3.39|2.87|3.80|3.36
133|51-30-9|2.77|2.67|2.00|2.38|2.35
134|51-34-3|2.06|1.87|2.39|2.16|2.14
135|51-42-3|N/A|1.74|2.51|2.07|2.11
136|51-50-3|2.03|2.18|2.15|2.69|2.34
137|51-52-5|N/A|N/A|2.38|2.69|2.53
138|51-55-8|2.76|2.76|2.40|3.22|2.80
139|51-64-9|3.55|1.93|2.41|2.88|2.41
140|51-68-3|2.00|2.19|2.12|2.56|2.29
141|51-71-8|N/A|N/A|3.34|2.69|3.02
142|51-75-2|4.19|4.20|2.49|4.10|3.60
143|51-77-4|N/A|1.68|1.55|1.82|1.68
144|51-79-6|1.69|1.60|1.46|1.47|1.51
145|51-83-2|N/A|N/A|1.45|2.54|2.00
146|510-15-6|2.67|2.46|2.33|2.13|2.31
147|51012-33-0|N/A|2.36|2.64|2.98|2.66
148|51022-69-6|N/A|4.50|3.65|3.24|3.80
149|51022-71-0|N/A|3.00|2.26|2.30|2.52
150|51022-74-3|N/A|N/A|1.90|1.98|1.94
151|51026-28-9|N/A|2.30|2.41|N/A|2.36
152|5103-71-9|2.91|2.90|3.01|2.84|2.92
153|5104-49-4|3.32|2.87|2.04|2.61|2.51
154|51068-60-1|2.09|2.51|1.66|2.89|2.35
155|51122-73-7|2.07|2.38|2.73|2.06|2.39
156|51155-15-8|N/A|2.20|1.40|1.74|1.78
157|51162-51-7|2.68|2.93|3.25|3.49|3.22
158|5118-29-6|3.23|2.79|2.79|2.24|2.61
159|512-16-3|1.59|1.60|2.40|1.77|1.92
160|512-48-1|2.59|2.60|1.99|2.29|2.29
161|512-56-1|2.22|0.73|1.73|2.55|1.67
162|51200-87-4|2.03|2.29|1.98|1.68|1.98
163|51218-45-2|2.11|2.05|2.55|2.30|2.30
164|51218-49-6|2.15|2.15|2.17|2.22|2.18
165|5123-63-7|N/A|2.13|2.45|1.77|2.12
166|51234-28-7|3.41|2.83|3.11|2.16|2.70
167|51235-04-2|2.17|2.04|1.67|2.22|1.98
168|5124-25-4|N/A|2.29|1.74|2.77|2.27
169|5124-30-1|1.42|1.60|1.71|1.75|1.69
170|51249-05-9|2.06|2.64|2.79|1.31|2.25
171|51276-47-2|N/A|1.50|1.41|1.34|1.42
172|5128-28-9|N/A|1.51|2.42|2.52|2.15
173|51287-57-1|N/A|2.24|2.53|2.09|2.29
174|51287-66-2|N/A|N/A|2.06|3.71|2.88
175|513-10-0|N/A|N/A|3.73|2.97|3.35
176|513-12-2|0.89|1.56|1.49|1.41|1.49
177|513-37-1|1.31|0.95|2.28|1.62|1.62
178|513-44-0|1.10|1.39|2.71|1.97|2.02
179|513-49-5|2.28|2.40|2.30|2.41|2.37
180|513-53-1|N/A|1.45|2.15|1.56|1.72
181|513-77-9|N/A|N/A|N/A|1.57|N/A
182|513-78-0|N/A|N/A|N/A|1.57|N/A
183|513-79-1|N/A|N/A|N/A|1.57|N/A
184|513-85-9|N/A|0.89|0.87|1.26|1.01
185|513-86-0|N/A|1.35|1.41|2.01|1.59
186|51308-54-4|2.14|2.17|1.86|2.57|2.20
187|5131-24-8|1.78|2.71|4.17|3.54|3.47
188|5131-58-8|1.53|1.87|1.99|2.16|2.01
189|5131-66-8|1.42|1.88|1.59|1.85|1.77
190|51322-75-9|2.63|2.82|2.84|2.79|2.82
191|51333-22-3|N/A|2.88|3.19|3.24|3.10
192|51337-71-4|2.68|2.66|2.46|2.70|2.61
193|51338-27-3|2.82|2.76|2.70|2.61|2.69
194|51356-05-9|4.88|4.96|5.16|4.46|4.86
195|51356-06-0|5.07|4.61|4.38|4.35|4.45
196|51356-07-1|3.81|4.04|4.30|4.63|4.32
197|51356-08-2|4.51|4.49|4.87|4.20|4.52
198|51356-09-3|3.84|3.95|4.60|4.07|4.21
199|51356-10-6|3.34|3.43|3.39|3.68|3.50
200|51356-11-7|4.65|4.53|4.49|4.24|4.42
201|51356-12-8|3.99|3.91|4.14|4.19|4.08
202|51356-13-9|4.24|4.00|4.07|3.80|3.96
203|51356-14-0|1.26|2.97|3.50|3.32|3.27
204|51356-15-1|2.82|2.82|3.17|2.80|2.93
205|51356-16-2|1.20|2.94|2.60|2.47|2.67
206|51356-17-3|3.27|3.42|3.71|3.48|3.54
207|51356-18-4|4.96|4.78|4.31|4.19|4.43
208|51356-19-5|4.09|4.17|4.63|4.17|4.32
209|51356-20-8|3.69|3.87|4.24|4.11|4.07
210|51356-21-9|3.58|3.80|3.68|3.91|3.80
211|51356-22-0|3.53|3.32|3.10|3.40|3.28
212|51356-23-1|4.08|4.19|4.52|4.34|4.35
213|51368-55-9|N/A|2.01|2.34|2.11|2.16
214|5137-55-3|N/A|2.19|3.04|3.14|2.79
215|51376-77-3|5.14|5.09|5.18|4.56|4.94
216|514-36-3|N/A|3.52|3.10|2.44|3.02
217|514-65-8|2.62|2.66|2.69|3.25|2.86
218|514-73-8|N/A|N/A|2.72|2.83|2.77
219|5141-20-8|N/A|N/A|3.59|1.89|2.74
220|51410-30-1|N/A|2.68|2.21|2.86|2.58
221|51410-72-1|N/A|N/A|1.94|2.73|2.34
222|51411-04-2|N/A|N/A|1.95|3.07|2.51
223|51442-09-2|N/A|4.28|4.85|4.15|4.42
224|51442-10-5|N/A|4.55|N/A|3.75|4.15
225|51460-26-5|N/A|N/A|2.08|1.68|1.88
226|51481-61-9|1.70|1.81|2.59|3.39|2.60
227|51484-40-3|2.19|2.09|1.98|2.99|2.35
228|51487-69-5|3.87|3.54|2.58|3.31|3.15
229|51492-90-1|N/A|2.14|2.58|2.12|2.28
230|515-03-7|N/A|2.50|2.13|1.81|2.15
231|515-49-1|N/A|N/A|2.76|2.01|2.38
232|515-69-5|N/A|1.91|1.60|1.72|1.75
233|515-74-2|1.15|1.53|1.57|1.49|1.53
234|515-83-3|2.34|2.35|2.10|1.95|2.13
235|515-84-4|N/A|1.82|2.26|2.12|2.07
236|51505-90-9|1.96|2.76|2.09|1.99|2.28
237|51528-03-1|2.31|N/A|N/A|3.15|N/A
238|51566-62-2|1.46|1.54|2.02|1.66|1.74
239|51580-86-0|2.23|2.19|2.79|2.52|2.50
240|51594-83-3|4.29|3.62|3.47|2.67|3.25
241|51596-10-2|N/A|4.85|4.17|3.72|4.24
242|516-95-0|N/A|3.14|2.10|1.73|2.33
243|51630-58-1|3.78|2.69|3.18|3.40|3.09
244|51632-16-7|2.05|2.12|2.34|2.02|2.16
245|5165-97-9|1.58|1.97|1.93|2.59|2.16
246|51671-08-0|1.59|2.64|3.24|1.98|2.62
247|51671-14-8|N/A|2.58|1.54|1.60|1.91
248|51707-55-2|1.61|1.56|2.58|2.04|2.06
249|51762-05-1|N/A|1.25|1.87|1.62|1.58
250|51762-67-5|2.09|2.17|2.74|3.32|2.74