Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
122|97-94-9|N/A|N/A|N/A|N/A|N/A
168|98-80-6|N/A|N/A|N/A|N/A|N/A
1|95-55-6|2.06|2.52|2.65|2.34|2.50
2|95-57-8|3.51|2.95|2.48|2.59|2.67
3|95-63-6|1.38|1.51|1.63|1.59|1.58
4|95-64-7|2.17|2.16|2.18|2.38|2.24
5|95-65-8|2.23|2.16|2.04|2.16|2.12
6|95-68-1|2.41|2.16|1.92|2.31|2.13
7|95-69-2|2.13|2.00|2.19|2.23|2.14
8|95-70-5|3.08|2.63|2.39|2.53|2.52
9|95-73-8|1.83|1.71|1.53|1.77|1.67
10|95-74-9|1.98|2.37|2.84|2.53|2.58
11|95-76-1|2.47|2.44|2.13|2.15|2.24
12|95-78-3|1.97|2.07|2.49|2.27|2.28
13|95-79-4|2.48|2.34|2.29|2.36|2.33
14|95-80-7|N/A|2.20|2.07|2.03|2.10
15|95-82-9|2.00|2.52|N/A|2.31|2.42
16|95-85-2|2.32|2.33|2.25|2.29|2.29
17|95-87-4|2.44|2.68|2.35|2.63|2.55
18|95-88-5|2.59|2.53|2.32|2.62|2.49
19|95-93-2|1.28|1.38|1.34|1.34|1.35
20|95-94-3|2.16|2.06|2.24|2.24|2.18
21|95-95-4|2.38|2.52|2.67|3.48|2.89
22|95-96-5|N/A|1.24|2.58|1.16|1.66
23|950-10-7|4.48|4.25|3.68|3.85|3.92
24|950-35-6|4.88|4.81|5.16|4.57|4.84
25|950-37-8|4.18|3.81|4.78|3.58|4.06
26|951-42-8|3.98|4.06|3.30|4.00|3.78
27|95266-40-3|N/A|1.63|2.92|2.92|2.49
28|953-17-3|3.82|3.92|3.85|3.94|3.90
29|953-32-2|2.94|3.16|3.89|3.96|3.67
30|95465-99-9|3.86|3.96|3.51|3.89|3.79
31|95615-72-8|N/A|1.25|1.87|1.62|1.58
32|95617-09-7|2.15|2.17|2.69|2.60|2.49
33|956317-36-5|N/A|N/A|1.99|2.68|2.33
34|957-51-7|2.54|2.46|2.36|2.63|2.48
35|957-68-6|N/A|N/A|1.91|1.62|1.77
36|95737-68-1|N/A|N/A|2.35|2.15|2.25
37|958-93-0|N/A|2.89|2.08|2.40|2.46
38|95882-64-7|N/A|N/A|2.61|2.94|2.78
39|95884-49-4|N/A|2.86|3.00|2.25|2.71
40|959-14-8|N/A|2.33|1.91|2.18|2.14
41|959-24-0|N/A|2.31|2.35|2.74|2.47
42|959-52-4|2.85|2.30|2.47|2.43|2.40
43|959-98-8|3.73|3.52|4.76|3.18|3.82
44|96-05-9|3.26|1.46|1.54|1.17|1.39
45|96-08-2|N/A|1.54|1.75|1.63|1.64
46|96-09-3|1.78|1.80|1.77|2.10|1.89
47|96-12-8|3.14|2.69|1.91|2.48|2.36
48|96-13-9|2.50|2.47|2.26|2.55|2.42
49|96-17-3|1.13|1.42|1.70|1.35|1.49
50|96-18-4|2.99|2.22|2.80|1.97|2.33
51|96-19-5|2.37|2.43|2.70|2.38|2.50
52|96-20-8|N/A|1.32|2.01|1.63|1.65
53|96-22-0|1.60|1.59|1.57|2.00|1.72
54|96-23-1|3.07|2.92|3.24|3.16|3.11
55|96-24-2|3.63|3.45|2.41|1.61|2.49
56|96-26-4|1.41|1.20|1.45|1.41|1.35
57|96-29-7|N/A|N/A|1.97|N/A|N/A
58|96-32-2|N/A|2.14|2.62|3.66|2.81
59|96-33-3|2.49|2.42|2.01|2.14|2.19
60|96-45-7|1.75|1.81|3.98|2.51|2.77
61|96-47-9|N/A|1.74|1.79|1.51|1.68
62|96-48-0|1.75|1.86|1.04|1.48|1.46
63|96-49-1|0.94|N/A|1.12|1.59|1.36
64|96-50-4|2.32|2.29|2.54|1.78|2.20
65|96-53-7|2.60|N/A|2.42|2.51|2.46
66|96-64-0|5.66|5.10|2.58|2.92|3.53
67|96-66-2|1.75|1.94|2.07|1.91|1.97
68|96-69-5|2.18|1.99|2.27|1.76|2.01
69|96-76-4|N/A|2.24|1.97|2.21|2.14
70|96-80-0|2.23|2.08|1.66|1.64|1.79
71|96-83-3|2.57|2.69|3.32|2.13|2.71
72|96-84-4|2.46|2.61|3.63|3.45|3.23
73|96-88-8|N/A|2.13|2.51|2.74|2.46
74|96-96-8|1.08|1.84|2.44|2.17|2.15
75|96-99-1|1.81|2.03|1.71|2.71|2.15
76|96036-03-2|N/A|2.40|2.07|1.95|2.14
77|961-11-5|1.96|2.36|2.76|3.16|2.76
78|96182-53-5|N/A|3.74|3.62|3.37|3.58
79|96222-01-4|N/A|2.83|2.57|3.36|2.92
80|96250-37-2|3.53|3.39|1.83|1.99|2.40
81|963-03-1|N/A|2.13|1.26|2.26|1.88
82|963-34-8|3.65|3.40|2.87|3.09|3.12
83|963-39-3|N/A|N/A|2.39|2.65|2.52
84|964-52-3|N/A|2.20|2.24|2.76|2.40
85|96489-71-3|2.81|3.78|N/A|1.84|2.81
86|965-40-2|1.37|1.40|1.52|2.15|1.69
87|96515-74-1|N/A|N/A|2.81|2.58|2.70
88|96525-23-4|N/A|N/A|2.99|2.15|2.57
89|96567-81-6|N/A|2.63|3.76|4.52|3.64
90|96567-85-0|N/A|3.19|2.80|3.31|3.10
91|96753-85-4|N/A|1.99|3.03|2.98|2.67
92|96753-93-4|3.30|2.44|1.87|2.42|2.24
93|968-81-0|N/A|2.04|1.90|2.20|2.04
94|969-33-5|2.99|2.78|2.81|2.99|2.86
95|97-00-7|2.50|2.73|2.91|3.23|2.96
96|97-02-9|2.81|2.51|2.17|2.61|2.43
97|97-05-2|2.07|1.88|2.01|1.94|1.94
98|97-11-0|2.37|2.57|2.86|3.07|2.83
99|97-16-5|2.48|2.38|1.98|2.38|2.25
100|97-17-6|3.26|3.46|3.47|3.58|3.50
101|97-18-7|4.71|0.78|3.27|3.72|2.59
102|97-23-4|2.25|2.46|2.69|2.55|2.57
103|97-36-9|1.83|1.94|2.50|1.99|2.14
104|97-39-2|2.68|2.84|2.46|2.50|2.60
105|97-41-6|1.88|2.08|2.57|1.78|2.15
106|97-51-8|2.32|1.66|2.45|2.09|2.06
107|97-52-9|2.23|2.08|2.05|1.78|1.97
108|97-53-0|1.93|1.94|1.96|1.76|1.88
109|97-54-1|2.02|1.85|1.88|1.86|1.86
110|97-61-0|1.75|1.73|1.73|1.83|1.77
111|97-63-2|0.89|1.32|1.95|1.77|1.68
112|97-64-3|1.16|1.24|1.08|1.25|1.19
113|97-72-3|N/A|N/A|1.88|1.76|1.82
114|97-74-5|2.67|3.07|3.80|3.31|3.40
115|97-77-8|2.77|2.79|2.26|2.79|2.62
116|97-84-7|2.28|2.28|2.58|2.15|2.34
117|97-85-8|1.05|1.13|1.32|0.98|1.14
118|97-86-9|N/A|1.56|1.40|1.88|1.61
119|97-87-0|N/A|1.10|1.13|1.14|1.12
120|97-88-1|0.95|1.52|1.90|1.50|1.64
121|97-90-5|1.78|1.79|N/A|1.41|1.60
123|97-95-0|1.74|1.57|1.30|1.80|1.56
124|97-96-1|1.40|1.51|1.26|1.32|1.36
125|97-99-4|1.80|1.52|2.03|1.33|1.63
126|971-15-3|N/A|1.86|3.29|4.69|3.28
127|97174-79-3|N/A|1.04|2.13|2.56|1.91
128|972-02-1|2.58|2.69|2.75|2.74|2.72
129|973-21-7|3.74|3.66|2.80|3.29|3.25
130|97322-87-7|N/A|N/A|3.17|2.42|2.79
131|97392-14-8|2.05|2.31|3.12|2.73|2.72
132|97519-39-6|N/A|N/A|2.69|1.62|2.16
133|976-70-5|N/A|2.94|4.06|2.01|3.00
134|976-71-6|N/A|3.37|3.76|3.22|3.45
135|97683-31-3|N/A|1.27|3.92|1.67|2.29
136|97699-69-9|N/A|3.10|2.75|2.84|2.90
137|97699-72-4|N/A|2.80|2.38|2.68|2.62
138|97699-81-5|N/A|2.98|2.06|2.68|2.57
139|97780-06-8|N/A|N/A|1.89|1.83|1.86
140|97817-06-6|N/A|2.56|2.98|3.58|3.04
141|97817-39-5|N/A|2.26|3.58|3.58|3.14
142|97886-45-8|N/A|N/A|3.64|N/A|N/A
143|97887-77-9|2.42|2.28|1.67|2.49|2.14
144|98-00-0|2.74|2.68|2.24|2.53|2.49
145|98-01-1|3.17|2.80|2.28|2.05|2.38
146|98-03-3|2.09|2.24|2.83|2.44|2.50
147|98-06-6|1.64|1.63|2.06|1.81|1.83
148|98-07-7|1.51|1.88|2.08|2.13|2.03
149|98-08-8|0.99|1.97|1.76|1.57|1.77
150|98-09-9|1.96|1.87|1.96|1.86|1.90
151|98-10-2|2.20|1.87|1.90|1.74|1.84
152|98-13-5|1.95|1.92|2.13|2.30|2.12
153|98-16-8|2.53|2.05|2.11|2.03|2.06
154|98-29-3|1.77|1.80|1.82|1.58|1.74
155|98-46-4|2.50|N/A|2.46|2.59|2.53
156|98-51-1|1.98|1.64|1.36|1.65|1.55
157|98-52-2|1.57|1.59|1.62|1.64|1.62
158|98-53-3|1.49|1.61|1.67|1.66|1.65
159|98-54-4|1.71|1.65|1.83|1.61|1.70
160|98-55-5|1.48|1.80|1.77|1.68|1.75
161|98-56-6|1.14|1.73|2.13|1.84|1.90
162|98-57-7|2.68|1.81|1.68|1.81|1.77
163|98-59-9|N/A|2.11|1.77|1.81|1.90
164|98-60-2|1.70|1.90|1.56|2.03|1.83
165|98-66-8|N/A|1.89|2.28|2.01|2.06
166|98-73-7|2.58|1.90|1.62|1.57|1.70
167|98-79-3|N/A|1.80|1.96|1.60|1.79
169|98-82-8|1.93|1.72|1.81|1.65|1.72
170|98-83-9|1.38|1.44|1.72|1.47|1.54
171|98-85-1|2.48|2.49|1.97|2.28|2.25
172|98-86-2|2.17|2.09|1.84|1.71|1.88
173|98-87-3|1.70|1.91|1.25|1.89|1.68
174|98-88-4|1.87|1.65|2.56|2.07|2.09
175|98-89-5|1.59|1.63|1.70|1.72|1.68
176|98-92-0|1.54|1.81|2.24|2.32|2.13
177|98-94-2|2.56|2.48|2.94|2.39|2.60
178|98-95-3|2.55|2.68|N/A|2.35|2.52
179|980-26-7|N/A|2.25|2.10|2.12|2.16
180|980-71-2|N/A|2.92|2.84|3.01|2.92
181|98079-51-7|1.97|1.80|2.52|1.84|2.05
182|98079-52-8|1.97|1.80|2.52|1.84|2.05
183|981-40-8|N/A|N/A|1.60|2.07|1.83
184|98119-87-0|N/A|2.28|2.34|1.87|2.16
185|98124-05-1|N/A|2.58|3.38|2.47|2.81
186|98124-07-3|2.43|2.42|2.42|2.45|2.43
187|98124-08-4|2.51|2.52|2.76|2.42|2.57
188|98124-09-5|2.48|2.50|2.15|2.43|2.36
189|98216-44-5|1.78|1.89|2.26|2.38|2.17
190|98243-83-5|1.89|2.49|2.45|2.47|2.47
191|98319-26-7|2.95|2.87|2.48|2.20|2.52
192|98349-25-8|N/A|N/A|2.52|2.73|2.63
193|98389-04-9|N/A|2.25|1.72|1.94|1.97
194|98410-36-7|3.12|2.98|2.19|2.16|2.44
195|98476-13-2|N/A|N/A|2.37|2.49|2.43
196|98477-07-7|2.72|2.83|4.39|2.92|3.38
197|985-12-6|N/A|2.38|2.80|2.87|2.69
198|98518-96-8|N/A|2.96|2.29|2.42|2.56
199|98518-98-0|N/A|2.41|2.65|2.42|2.50
200|98519-00-7|N/A|2.29|2.53|2.58|2.46
201|98519-07-4|N/A|2.37|2.17|2.58|2.37
202|98519-08-5|N/A|N/A|2.92|2.58|2.75
203|98519-11-0|N/A|2.64|2.17|2.68|2.50
204|98519-13-2|N/A|N/A|2.43|2.47|2.45
205|98519-15-4|N/A|2.13|3.01|2.76|2.63
206|98519-16-5|N/A|2.24|2.15|2.25|2.21
207|98519-18-7|N/A|2.44|3.15|2.31|2.63
208|98519-19-8|N/A|N/A|1.70|2.58|2.14
209|98519-24-5|N/A|2.33|2.64|2.58|2.52
210|98519-25-6|N/A|2.22|3.13|2.40|2.58
211|98519-26-7|N/A|2.21|2.48|2.58|2.42
212|98519-28-9|N/A|2.56|2.73|2.40|2.56
213|98519-29-0|N/A|2.31|1.43|2.40|2.05
214|98519-30-3|N/A|2.82|3.05|2.77|2.88
215|98519-31-4|N/A|2.26|2.65|2.40|2.43
216|98519-34-7|N/A|2.48|2.61|2.81|2.64
217|98519-35-8|N/A|2.18|2.27|2.81|2.42
218|98519-38-1|N/A|2.02|1.90|2.37|2.10
219|98519-39-2|N/A|2.34|2.09|2.42|2.28
220|98519-41-6|N/A|2.39|2.31|2.40|2.37
221|98519-43-8|N/A|2.31|2.88|2.40|2.53
222|98519-44-9|N/A|2.30|2.56|2.31|2.39
223|98519-45-0|N/A|2.14|2.13|2.31|2.19
224|98519-46-1|N/A|2.64|2.17|2.68|2.50
225|98519-47-2|N/A|2.62|2.22|2.31|2.39
226|98519-48-3|N/A|2.48|2.53|2.33|2.45
227|98519-49-4|N/A|2.33|2.64|2.58|2.52
228|98532-65-1|N/A|2.48|2.56|2.58|2.54
229|98532-67-3|N/A|2.28|3.06|2.58|2.64
230|98532-69-5|N/A|2.67|2.41|2.40|2.49
231|98532-75-3|N/A|2.17|2.73|2.42|2.44
232|98532-76-4|N/A|2.17|2.73|2.42|2.44
233|98532-77-5|N/A|2.08|2.41|2.40|2.30
234|98532-81-1|N/A|2.76|2.30|2.81|2.62
235|98532-83-3|N/A|2.57|2.14|2.42|2.37
236|98532-86-6|N/A|2.48|2.53|2.33|2.45
237|98565-18-5|N/A|1.78|2.49|2.52|2.26
238|98617-19-7|2.59|2.68|2.35|2.45|2.49
239|98631-95-9|N/A|2.01|2.88|2.64|2.51
240|987-65-5|N/A|1.16|2.80|2.98|2.31
241|987-78-0|N/A|1.76|3.22|2.58|2.52
242|98730-04-2|N/A|2.62|2.09|2.54|2.42
243|98753-19-6|N/A|N/A|3.10|2.77|2.93
244|98816-32-1|1.83|N/A|1.96|2.24|2.10
245|98886-44-3|3.70|3.44|4.30|3.80|3.85
246|98967-40-9|N/A|N/A|2.18|2.35|2.27
247|99-03-6|1.86|1.80|1.82|2.12|1.91
248|99-08-1|2.11|2.08|2.11|2.18|2.12
249|99-09-2|2.41|2.20|2.46|2.12|2.26
250|99-11-6|N/A|2.17|2.25|1.60|2.01