Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
8|630-10-4|N/A|N/A|N/A|N/A|N/A
1|63-25-2|2.94|2.87|2.49|2.79|2.72
2|63-42-3|0.99|1.20|1.29|1.28|1.26
3|63-68-3|0.62|1.86|1.66|1.97|1.83
4|63-74-1|1.65|1.73|1.76|2.22|1.90
5|63-75-2|1.79|1.78|1.79|1.66|1.74
6|63-98-9|2.05|2.03|1.73|1.93|1.90
7|63-99-0|2.05|2.08|2.06|1.87|2.00
9|630-20-6|2.40|2.18|1.87|1.90|1.98
10|630-93-3|2.19|2.18|2.49|2.19|2.29
11|6305-04-0|2.87|2.01|2.17|2.06|2.08
12|6307-82-0|1.60|1.77|2.00|2.17|1.98
13|631-27-6|1.87|2.36|2.35|2.26|2.32
14|631-41-4|N/A|N/A|1.47|2.62|2.05
15|631-61-8|1.26|1.37|1.93|1.26|1.52
16|631-64-1|N/A|2.77|2.64|3.25|2.89
17|631-93-6|2.10|2.17|2.21|2.80|2.39
18|63123-39-7|N/A|N/A|3.17|2.38|2.77
19|63141-09-3|N/A|3.37|2.61|2.09|2.69
20|6315-89-5|2.35|2.24|2.13|2.30|2.22
21|6317-18-6|3.37|N/A|N/A|3.31|N/A
22|6318-09-8|N/A|2.96|1.75|2.13|2.28
23|632-22-4|2.17|2.59|2.04|1.43|2.02
24|632-79-1|N/A|3.39|2.76|5.22|3.79
25|6320-14-5|N/A|2.83|2.01|2.71|2.52
26|63233-46-5|N/A|N/A|2.42|3.29|2.85
27|63233-53-4|N/A|1.30|3.63|3.55|2.83
28|63233-54-5|N/A|N/A|3.69|3.19|3.44
29|63233-55-6|N/A|N/A|2.52|3.45|2.99
30|63233-56-7|N/A|N/A|3.57|3.72|3.64
31|63278-33-1|1.91|2.68|2.35|2.31|2.45
32|633-59-0|N/A|2.90|3.30|3.07|3.09
33|633-65-8|N/A|2.18|2.36|2.89|2.48
34|633-99-8|1.89|1.86|2.01|2.07|1.98
35|6330-25-2|N/A|1.49|1.99|1.46|1.65
36|6331-96-0|N/A|1.39|1.52|1.30|1.40
37|63333-35-7|5.46|4.93|4.96|3.97|4.62
38|6334-11-8|2.26|2.18|2.28|2.28|2.25
39|6334-25-4|N/A|1.34|1.04|1.85|1.41
40|6336-01-2|3.14|2.96|2.56|2.35|2.62
41|6338-70-1|0.88|1.15|1.19|1.96|1.43
42|63394-05-8|N/A|2.85|2.19|2.92|2.65
43|634-66-2|2.27|2.26|2.30|2.21|2.26
44|634-90-2|2.10|2.25|2.89|2.26|2.47
45|634-93-5|1.91|1.97|2.93|2.29|2.40
46|63449-47-8|0.91|1.44|1.19|1.82|1.48
47|63451-45-6|2.05|2.28|3.87|2.73|2.96
48|63498-62-4|N/A|2.24|2.83|1.90|2.32
49|635-22-3|2.63|1.70|2.29|2.16|2.05
50|635-41-6|2.19|2.22|2.49|2.19|2.30
51|63516-07-4|N/A|N/A|2.80|2.81|2.81
52|63578-18-7|N/A|N/A|N/A|1.69|N/A
53|6358-31-2|N/A|N/A|2.78|1.97|2.38
54|6358-37-8|N/A|N/A|2.02|2.12|2.07
55|6358-85-6|N/A|N/A|1.96|2.12|2.04
56|63580-68-7|3.33|3.35|4.63|4.34|4.11
57|636-21-5|2.20|2.23|2.73|2.18|2.38
58|636-30-6|N/A|2.30|2.33|2.78|2.47
59|636-70-4|2.34|2.30|1.67|1.98|1.98
60|6360-54-9|N/A|N/A|2.23|1.80|2.02
61|63605-45-8|2.24|2.45|2.42|3.00|2.62
62|6361-21-3|N/A|1.74|1.81|1.77|1.77
63|63610-08-2|2.90|2.87|2.66|3.27|2.93
64|63612-50-0|3.21|2.08|3.29|3.13|2.83
65|6362-79-4|1.98|1.82|2.02|1.75|1.86
66|6362-80-7|N/A|1.56|1.65|1.91|1.71
67|63638-93-7|N/A|2.33|2.19|2.14|2.22
68|63675-72-9|N/A|3.44|2.09|2.60|2.71
69|637-07-0|2.41|2.41|2.06|2.48|2.31
70|637-32-1|N/A|2.34|2.32|2.16|2.27
71|637-50-3|1.52|1.50|1.75|1.47|1.57
72|637-53-6|1.76|2.62|2.93|4.01|3.19
73|637-56-9|2.40|2.24|2.49|2.24|2.32
74|637-60-5|N/A|3.23|2.54|2.81|2.86
75|637-61-6|3.15|3.14|N/A|2.28|2.71
76|637-92-3|N/A|1.74|1.90|1.85|1.83
77|63716-30-3|3.53|3.26|3.11|3.36|3.25
78|63734-62-3|2.43|2.51|2.79|2.66|2.66
79|63755-05-5|2.01|2.02|2.15|1.70|1.96
80|63782-90-1|N/A|2.36|2.91|2.22|2.50
81|638-07-3|2.92|2.73|2.18|1.80|2.24
82|638-10-8|1.04|1.23|1.64|1.49|1.45
83|638-16-4|1.27|1.63|2.33|3.16|2.37
84|638-23-3|N/A|1.75|1.80|1.54|1.70
85|638-49-3|N/A|1.26|1.37|1.14|1.26
86|638-56-2|3.11|1.95|2.94|2.16|2.35
87|638-65-3|N/A|N/A|1.59|1.62|1.61
88|6381-77-7|N/A|N/A|1.46|1.02|1.24
89|63815-58-7|4.21|4.17|2.84|3.81|3.61
90|63834-87-7|N/A|2.21|1.76|2.58|2.18
91|63843-89-0|2.66|3.46|2.95|2.78|3.06
92|6385-58-6|4.71|0.78|3.27|3.72|2.59
93|6386-63-6|N/A|2.16|2.69|2.37|2.41
94|63867-08-3|2.27|2.20|1.97|2.45|2.20
95|63867-10-7|2.15|2.16|2.24|2.33|2.24
96|63867-17-4|1.98|2.05|2.08|2.21|2.11
97|63867-52-7|N/A|2.55|3.14|2.18|2.62
98|63868-75-7|N/A|2.76|2.15|2.42|2.45
99|63869-22-7|4.28|3.75|4.05|4.50|4.10
100|63869-26-1|4.40|4.66|3.55|2.94|3.72
101|63869-27-2|4.33|4.53|4.65|3.77|4.32
102|63869-28-3|4.01|4.17|N/A|N/A|N/A
103|63873-21-2|3.07|3.16|2.58|3.57|3.10
104|63873-23-4|2.33|3.38|3.20|4.00|3.53
105|63884-40-2|N/A|N/A|1.71|1.97|1.84
106|63886-92-0|2.50|2.14|2.30|2.41|2.28
107|63887-17-2|2.28|2.36|2.22|2.93|2.50
108|63887-50-3|2.33|2.38|2.41|2.64|2.48
109|63887-51-4|2.86|2.53|2.36|2.35|2.41
110|63887-52-5|2.44|2.46|2.32|2.50|2.43
111|6389-81-7|4.09|3.86|3.42|4.06|3.78
112|63905-05-5|N/A|1.87|2.20|1.66|1.91
113|63906-70-7|2.28|2.50|2.53|2.55|2.53
114|63906-81-0|2.00|2.01|2.26|3.37|2.54
115|6392-46-7|3.49|3.40|3.45|3.26|3.37
116|63927-73-1|N/A|N/A|2.55|2.39|2.47
117|63927-95-7|N/A|2.04|2.58|2.01|2.21
118|63935-38-6|N/A|3.17|2.99|2.56|2.90
119|63968-64-9|1.70|N/A|3.33|2.15|2.74
120|63979-26-0|N/A|2.77|2.45|2.65|2.62
121|63979-27-1|2.71|2.22|2.86|2.55|2.54
122|63979-28-2|N/A|2.22|2.22|2.31|2.25
123|63979-29-3|2.66|2.70|2.77|2.47|2.65
124|63979-41-9|1.92|1.96|1.90|2.16|2.00
125|63979-77-1|N/A|N/A|2.33|2.49|2.41
126|63980-34-7|2.15|2.15|2.57|2.78|2.50
127|63980-62-1|1.43|1.62|1.77|1.73|1.71
128|63980-89-2|3.67|3.64|3.37|3.13|3.38
129|63981-11-3|3.44|2.94|2.69|2.73|2.78
130|63982-03-6|N/A|3.18|2.66|3.14|2.99
131|63982-52-5|3.67|3.32|3.74|3.77|3.61
132|63989-86-6|1.79|1.92|2.01|1.84|1.92
133|63990-90-9|2.11|2.16|2.30|2.09|2.19
134|63991-43-5|1.73|2.32|2.35|2.04|2.24
135|63992-41-6|N/A|1.70|1.77|1.83|1.77
136|63992-49-4|1.77|1.90|1.75|1.80|1.82
137|63992-50-7|1.74|1.98|1.81|1.86|1.88
138|64-00-6|4.08|3.23|3.29|3.15|3.23
139|64-10-8|1.83|1.83|1.81|1.87|1.83
140|64-17-5|0.81|1.54|1.98|1.99|1.84
141|64-18-6|1.62|N/A|N/A|1.83|N/A
142|64-19-7|1.26|1.37|1.93|1.11|1.47
143|64-20-0|N/A|N/A|N/A|1.72|N/A
144|64-43-7|N/A|2.70|2.63|3.24|2.86
145|64-55-1|2.30|2.35|2.63|2.44|2.47
146|64-60-8|N/A|3.21|3.60|3.20|3.34
147|64-67-5|2.24|2.37|3.31|2.45|2.71
148|64-73-3|N/A|2.35|2.70|2.64|2.56
149|64-75-5|N/A|2.47|2.12|2.64|2.41
150|64-77-7|2.04|2.05|2.08|2.28|2.14
151|64-96-0|N/A|2.54|2.98|2.06|2.53
152|640-15-3|3.79|3.70|3.21|4.42|3.78
153|640-19-7|4.13|4.10|3.59|3.09|3.59
154|64019-93-8|N/A|2.17|3.37|2.04|2.53
155|64028-99-5|3.12|3.18|3.35|3.27|3.27
156|64036-72-2|N/A|2.20|2.58|2.37|2.38
157|64036-74-4|2.36|2.56|2.85|3.14|2.85
158|64037-07-6|2.33|2.37|2.74|2.74|2.61
159|64037-08-7|3.25|3.31|2.75|2.43|2.83
160|64037-10-1|2.53|2.54|2.30|2.40|2.41
161|64037-11-2|2.61|2.55|2.41|2.37|2.44
162|64037-13-4|2.42|N/A|2.98|2.73|2.86
163|64037-14-5|2.21|2.19|2.22|2.50|2.30
164|64037-16-7|N/A|2.02|2.93|2.34|2.43
165|64037-18-9|N/A|N/A|1.89|2.32|2.10
166|64037-20-3|2.39|2.16|2.23|2.36|2.25
167|64037-21-4|N/A|2.52|1.98|2.10|2.20
168|64037-24-7|2.26|2.23|2.68|2.50|2.47
169|64037-25-8|N/A|2.13|2.87|2.28|2.43
170|64037-26-9|N/A|2.24|2.30|2.36|2.30
171|64037-29-2|N/A|1.31|1.90|1.91|1.71
172|64037-31-6|2.68|2.32|2.27|2.40|2.33
173|64039-28-7|2.53|2.42|2.08|2.19|2.23
174|64047-34-3|2.58|2.64|3.18|2.66|2.82
175|64047-35-4|2.27|2.28|2.03|2.73|2.35
176|64050-52-8|3.98|2.94|2.87|3.67|3.16
177|64050-54-0|3.66|3.63|1.74|2.80|2.72
178|64050-57-3|4.38|4.18|4.08|3.56|3.94
179|64057-52-9|2.31|2.57|2.89|2.64|2.70
180|64057-58-5|2.09|N/A|2.68|N/A|N/A
181|64058-93-1|1.77|2.07|2.72|2.21|2.33
182|64059-14-9|3.45|3.29|3.49|3.27|3.35
183|64059-42-3|2.03|N/A|3.17|2.70|2.93
184|6406-56-0|N/A|N/A|2.98|1.80|2.39
185|64092-48-4|N/A|2.60|3.29|3.67|3.19
186|64098-32-4|N/A|2.59|2.05|2.21|2.28
187|64118-84-9|3.22|2.96|2.37|3.21|2.85
188|6413-10-1|N/A|1.69|1.66|1.57|1.64
189|64131-85-7|N/A|N/A|2.22|3.83|3.03
190|641571-11-1|N/A|2.35|2.70|2.99|2.68
191|6416-68-8|N/A|N/A|1.52|2.33|1.93
192|6419-19-8|2.15|1.78|2.42|1.80|2.00
193|642-15-9|N/A|N/A|N/A|3.10|N/A
194|642-44-4|N/A|N/A|1.94|2.52|2.23
195|642-72-8|2.51|2.49|1.93|2.33|2.25
196|642-78-4|N/A|2.10|2.42|1.95|2.16
197|642-83-1|N/A|2.66|1.91|3.78|2.79
198|6420-47-9|3.98|3.72|3.29|3.74|3.58
199|64204-49-5|N/A|N/A|2.04|N/A|N/A
200|64204-51-9|N/A|N/A|3.21|N/A|N/A
201|64204-55-3|1.76|1.96|2.28|2.14|2.13
202|64211-46-7|N/A|N/A|2.32|2.03|2.18
203|6422-83-9|2.07|2.19|2.41|2.35|2.32
204|64221-86-9|N/A|N/A|N/A|1.62|N/A
205|6423-43-4|2.82|2.40|2.69|2.56|2.55
206|64241-34-5|2.14|2.13|2.42|2.55|2.37
207|64245-83-6|2.74|2.66|N/A|2.54|2.60
208|64249-01-0|2.89|3.47|2.04|3.38|2.96
209|6425-07-6|1.96|2.02|1.93|2.53|2.16
210|6425-08-7|1.72|2.17|1.82|2.97|2.32
211|6425-39-4|N/A|2.37|2.15|2.25|2.25
212|6425-41-8|2.98|2.80|2.28|2.59|2.55
213|6428-31-5|N/A|N/A|1.42|1.73|1.58
214|643-28-7|2.06|2.06|2.26|2.05|2.12
215|64357-33-1|2.51|2.38|2.17|1.89|2.14
216|64399-29-7|N/A|N/A|1.91|N/A|N/A
217|644-08-6|1.82|1.79|1.92|1.86|1.86
218|644-35-9|2.44|2.34|2.17|2.53|2.34
219|644-62-2|3.47|2.53|2.65|2.59|2.59
220|644-64-4|3.98|3.99|4.41|3.17|3.86
221|644-97-3|2.95|2.96|2.05|2.10|2.37
222|6440-58-0|1.97|1.88|1.27|1.36|1.50
223|64461-82-1|2.63|2.82|2.84|2.79|2.82
224|64485-93-4|N/A|N/A|2.36|1.88|2.12
225|64490-92-2|2.94|2.88|2.73|3.67|3.10
226|645-05-6|2.78|2.79|3.58|2.76|3.04
227|645-56-7|2.44|1.87|2.13|1.78|1.93
228|645-62-5|1.62|1.79|1.61|1.86|1.75
229|64506-49-6|N/A|2.37|2.21|2.15|2.24
230|6452-73-9|N/A|2.17|2.42|2.32|2.30
231|6452-87-5|4.03|4.03|2.89|3.95|3.62
232|64529-56-2|2.58|2.41|2.09|2.17|2.22
233|64532-94-1|1.57|1.52|2.31|2.15|1.99
234|64532-95-2|N/A|N/A|2.23|2.07|2.15
235|64532-96-3|N/A|2.83|1.84|2.07|2.24
236|64544-07-6|N/A|1.90|2.21|2.16|2.09
237|646-06-0|1.39|1.44|2.19|1.83|1.82
238|646-07-1|N/A|1.74|1.76|1.63|1.71
239|64604-91-7|2.31|1.94|2.59|2.10|2.21
240|64622-45-3|2.31|2.34|2.56|2.28|2.39
241|64628-44-0|N/A|2.34|1.72|2.24|2.10
242|64632-00-4|4.21|3.84|3.31|3.65|3.60
243|647-42-7|N/A|3.51|1.94|3.24|2.89
244|64748-15-8|3.78|3.55|2.62|2.74|2.97
245|64748-21-6|2.56|2.52|1.87|2.38|2.26
246|6476-37-5|2.52|2.51|1.90|2.49|2.30
247|64808-48-6|N/A|2.49|2.04|2.71|2.42
248|6483-15-4|3.10|2.55|2.13|2.76|2.48
249|6485-40-1|1.96|1.87|1.57|1.95|1.79
250|64872-77-1|N/A|2.32|2.67|2.50|2.50