Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
1|107-19-7|3.45|3.08|2.36|2.72
2|107-20-0|2.94|3.29|3.21|3.25
3|107-21-1|1.12|1.52|2.42|1.97
4|107-22-2|2.46|1.62|1.71|1.66
5|107-25-5|1.07|1.42|1.76|1.59
6|107-29-9|N/A|N/A|2.33|N/A
7|107-30-2|N/A|2.08|2.83|2.45
8|107-31-3|2.10|N/A|1.86|N/A
9|107-35-7|N/A|1.33|1.74|1.53
10|107-41-5|1.50|1.66|1.88|1.77
11|107-43-7|N/A|N/A|N/A|N/A
12|107-44-8|5.41|N/A|2.40|N/A
13|107-45-9|2.77|2.71|2.27|2.49
14|107-46-0|N/A|1.62|1.77|1.70
15|107-49-3|5.76|4.96|4.31|4.64
16|107-51-7|N/A|1.99|1.78|1.88
17|107-59-5|2.60|2.59|2.81|2.70
18|107-64-2|N/A|N/A|2.12|N/A
19|107-66-4|1.82|2.21|2.06|2.14
20|107-71-1|2.29|N/A|1.41|N/A
21|107-72-2|N/A|N/A|N/A|N/A
22|107-74-4|N/A|1.64|1.48|1.56
23|107-75-5|N/A|1.59|1.58|1.59
24|107-86-8|N/A|1.53|1.32|1.43
25|107-87-9|1.73|1.57|1.61|1.59
26|107-88-0|0.69|0.89|1.38|1.13
27|107-89-1|1.61|1.64|2.03|1.83
28|107-91-5|N/A|2.22|2.26|2.24
29|107-92-6|1.64|1.56|1.72|1.64
30|107-95-9|N/A|1.87|2.24|2.05
31|107-96-0|3.04|2.74|2.16|2.45
32|107-98-2|N/A|1.32|1.30|1.31
33|1070-03-7|1.78|1.88|2.02|1.95
34|1070-11-7|2.31|2.27|1.76|2.02
35|1070-42-4|N/A|N/A|2.10|N/A
36|1070-70-8|2.53|2.28|2.47|2.38
37|1070-78-6|2.57|2.47|1.72|2.10
38|107007-99-8|N/A|2.49|2.38|2.43
39|1071-22-3|1.97|1.97|2.13|2.05
40|1071-27-8|1.85|1.97|2.17|2.07
41|1071-73-4|1.20|1.51|1.70|1.61
42|1071-83-6|1.54|1.66|1.63|1.65
43|1071-93-8|N/A|2.22|2.57|2.40
44|1071-98-3|2.24|2.24|3.05|2.65
45|107187-05-3|2.52|2.50|2.92|2.71
46|1072-43-1|2.46|1.98|2.43|2.20
47|1072-52-2|3.07|2.82|1.73|2.27
48|107220-28-0|N/A|2.62|N/A|N/A
49|1072957-71-1|N/A|N/A|2.97|N/A
50|1073-67-2|N/A|1.61|1.77|1.69
51|1075-76-9|1.49|N/A|2.07|N/A
52|107534-96-3|1.96|1.94|2.05|1.99
53|107551-67-7|N/A|1.92|2.17|2.04
54|1076-97-7|N/A|2.04|1.95|2.00
55|107707-39-1|N/A|N/A|3.17|N/A
56|107707-55-1|N/A|N/A|3.17|N/A
57|1078-19-9|N/A|2.23|2.12|2.17
58|1079-01-2|1.87|2.02|2.00|2.01
59|1079-33-0|3.47|3.42|2.78|3.10
60|107934-68-9|N/A|6.88|2.57|4.73
61|108-00-9|1.89|2.08|1.67|1.88
62|108-01-0|1.65|1.92|1.67|1.79
63|108-03-2|2.29|2.31|2.35|2.33
64|108-05-4|1.47|1.71|1.91|1.81
65|108-10-1|1.68|1.64|1.62|1.63
66|108-11-2|1.60|1.80|1.97|1.89
67|108-16-7|1.77|1.77|1.54|1.66
68|108-18-9|2.12|1.98|2.12|2.05
69|108-20-3|1.08|1.90|1.91|1.90
70|108-21-4|1.18|1.14|1.25|1.20
71|108-22-5|1.52|1.58|1.85|1.71
72|108-23-6|2.06|2.42|1.66|2.04
73|108-24-7|1.76|1.74|1.90|1.82
74|108-29-2|1.06|1.00|1.41|1.21
75|108-30-5|1.82|1.74|2.03|1.88
76|108-31-6|2.39|N/A|1.86|N/A
77|108-35-0|4.32|4.29|2.33|3.31
78|108-38-3|1.33|1.89|1.62|1.76
79|108-39-4|2.65|2.60|2.62|2.61
80|108-42-9|2.70|2.67|2.45|2.56
81|108-43-0|2.35|2.59|2.88|2.73
82|108-44-1|2.38|2.27|2.30|2.29
83|108-45-2|2.59|2.63|2.20|2.42
84|108-46-3|2.56|2.28|2.15|2.22
85|108-47-4|2.73|2.60|2.19|2.39
86|108-48-5|2.43|2.51|2.12|2.32
87|108-50-9|2.09|2.11|2.23|2.17
88|108-55-4|2.33|N/A|1.84|N/A
89|108-59-8|1.39|1.34|1.13|1.23
90|108-60-1|2.85|3.04|4.45|3.74
91|108-62-3|2.89|2.51|1.74|2.12
92|108-65-6|1.19|1.34|1.49|1.41
93|108-68-9|2.30|2.35|2.42|2.39
94|108-69-0|2.23|2.25|2.18|2.22
95|108-70-3|2.36|1.98|2.17|2.08
96|108-73-6|1.50|1.73|2.51|2.12
97|108-74-7|N/A|2.24|2.33|2.28
98|108-75-8|2.48|2.48|2.45|2.46
99|108-77-0|2.58|N/A|3.10|N/A
100|108-78-1|1.60|1.61|2.18|1.90
101|108-80-5|1.22|1.40|2.29|1.84
102|108-82-7|1.61|1.47|1.57|1.52
103|108-83-8|1.39|1.50|1.58|1.54
104|108-84-9|1.37|1.31|1.32|1.32
105|108-86-1|1.82|1.94|2.13|2.03
106|108-87-2|N/A|1.67|1.65|1.66
107|108-88-3|2.16|2.13|1.40|1.77
108|108-89-4|2.33|2.35|2.56|2.46
109|108-90-7|2.01|1.95|1.84|1.89
110|108-91-8|3.96|2.89|1.99|2.44
111|108-93-0|1.85|1.44|2.53|1.98
112|108-95-2|2.47|2.47|2.21|2.34
113|108-98-5|3.38|3.15|2.42|2.79
114|108-99-6|2.37|2.73|1.97|2.35
115|108001-60-1|1.88|1.99|4.59|3.29
116|108050-54-0|N/A|N/A|2.82|N/A
117|1081-95-4|4.03|4.03|4.31|4.17
118|108287-79-2|2.38|2.27|N/A|N/A
119|108288-02-4|N/A|N/A|N/A|N/A
120|1083-57-4|1.50|1.88|2.36|2.12
121|1084-23-7|2.18|2.20|2.56|2.38
122|1084-65-7|N/A|1.71|2.15|1.93
123|108427-72-1|N/A|N/A|2.48|N/A
124|1085-91-2|2.35|2.44|2.68|2.56
125|1085-98-9|2.82|N/A|2.11|N/A
126|108552-93-8|2.46|2.53|2.17|2.35
127|1086-02-8|N/A|N/A|1.94|N/A
128|108640-35-3|N/A|2.25|2.63|2.44
129|1087-35-0|1.98|2.42|2.59|2.50
130|108731-70-0|2.54|2.58|2.33|2.45
131|108828-56-4|2.22|2.51|3.19|2.85
132|108929-04-0|N/A|N/A|2.11|N/A
133|108935-06-4|N/A|N/A|2.15|N/A
134|109-02-4|1.71|1.50|1.57|1.54
135|109-06-8|2.07|2.07|2.09|2.08
136|109-07-9|1.69|1.64|1.65|1.64
137|109-08-0|1.72|1.68|2.14|1.91
138|109-13-7|N/A|1.87|1.86|1.87
139|109-15-9|N/A|1.39|1.47|1.43
140|109-16-0|1.42|1.52|1.68|1.60
141|109-19-3|N/A|1.15|1.16|1.15
142|109-29-5|N/A|1.02|1.68|1.35
143|109-42-2|1.68|1.34|1.69|1.51
144|109-43-3|1.32|1.49|1.69|1.59
145|109-46-6|2.73|2.66|2.48|2.57
146|109-52-4|N/A|1.68|1.79|1.73
147|109-55-7|1.74|2.16|1.74|1.95
148|109-57-9|2.76|2.69|3.71|3.20
149|109-60-4|1.04|1.08|1.07|1.07
150|109-65-9|1.70|1.51|2.17|1.84
151|109-66-0|2.26|0.64|1.44|1.04
152|109-67-1|N/A|0.46|1.26|0.86
153|109-69-3|1.54|1.56|1.19|1.37
154|109-70-6|2.23|2.31|3.17|2.74
155|109-73-9|2.30|2.29|1.92|2.10
156|109-74-0|3.14|3.01|2.96|2.99
157|109-75-1|2.77|2.99|2.81|2.90
158|109-77-3|3.67|3.41|1.46|2.43
159|109-78-4|1.35|1.61|2.06|1.84
160|109-79-5|1.78|1.63|1.92|1.78
161|109-83-1|1.73|2.08|1.30|1.69
162|109-86-4|1.51|1.19|1.63|1.41
163|109-87-5|N/A|1.72|1.79|1.75
164|109-89-7|2.13|2.26|1.86|2.06
165|109-94-4|1.60|N/A|1.62|N/A
166|109-99-9|1.64|1.69|1.82|1.76
167|1091-11-8|N/A|N/A|2.91|N/A
168|109293-97-2|N/A|2.82|1.73|2.28
169|1093653-57-6|N/A|1.38|1.28|1.33
170|1094-08-2|N/A|2.60|2.79|2.70
171|109410-00-6|3.16|3.06|3.02|3.04
172|1095-90-5|3.56|3.34|3.36|3.35
173|109543-52-4|N/A|1.83|2.38|2.11
174|109543-53-5|N/A|1.83|2.38|2.11
175|109593-75-1|3.11|3.09|3.04|3.07
176|1097-57-0|1.97|1.97|2.33|2.15
177|1098-97-1|N/A|N/A|2.65|N/A
178|109825-47-0|5.31|4.79|3.12|3.95
179|1099-87-2|N/A|N/A|2.52|N/A
180|109965-82-4|3.07|3.10|2.93|3.01
181|110-01-0|1.70|1.72|1.80|1.76
182|110-02-1|1.78|1.70|1.96|1.83
183|110-03-2|N/A|2.64|1.66|2.15
184|110-05-4|N/A|2.58|1.86|2.22
185|110-12-3|1.55|1.54|1.59|1.57
186|110-13-4|1.74|1.61|2.17|1.89
187|110-15-6|1.72|1.53|1.63|1.58
188|110-16-7|2.21|2.06|1.88|1.97
189|110-17-8|1.10|2.06|1.88|1.97
190|110-18-9|2.64|2.19|2.35|2.27
191|110-19-0|0.94|1.10|1.05|1.08
192|110-21-4|N/A|N/A|1.34|N/A
193|110-25-8|N/A|1.79|1.36|1.58
194|110-26-9|2.60|2.64|2.47|2.56
195|110-27-0|N/A|0.99|1.28|1.13
196|110-32-7|1.97|1.98|1.78|1.88
197|110-33-8|N/A|1.50|1.56|1.53
198|110-36-1|N/A|1.39|1.30|1.34
199|110-40-7|1.25|1.67|1.39|1.53
200|110-41-8|N/A|1.20|1.28|1.24
201|110-43-0|1.83|1.60|1.61|1.60
202|110-44-1|1.18|1.59|1.50|1.55
203|110-45-2|1.07|N/A|1.73|N/A
204|110-46-3|2.37|N/A|N/A|N/A
205|110-48-5|1.47|1.65|1.77|1.71
206|110-49-6|1.61|1.22|1.35|1.28
207|110-51-0|1.95|1.80|1.99|1.90
208|110-53-2|N/A|N/A|1.47|N/A
209|110-54-3|0.54|0.61|1.79|1.20
210|110-59-8|N/A|2.76|1.90|2.33
211|110-60-1|2.28|1.97|1.82|1.90
212|110-61-2|2.25|3.29|2.19|2.74
213|110-62-3|1.27|1.26|1.61|1.44
214|110-63-4|1.77|1.68|1.31|1.49
215|110-64-5|N/A|1.79|1.64|1.72
216|110-65-6|2.91|2.58|2.09|2.34
217|110-67-8|1.29|1.70|2.04|1.87
218|110-68-9|2.32|1.25|2.26|1.76
219|110-71-4|N/A|1.45|1.59|1.52
220|110-73-6|1.95|2.00|1.30|1.65
221|110-74-7|1.34|1.45|1.98|1.71
222|110-75-8|2.71|2.69|1.83|2.26
223|110-77-0|N/A|1.43|1.17|1.30
224|110-80-5|1.63|1.53|1.56|1.55
225|110-81-6|1.78|2.31|2.22|2.26
226|110-82-7|0.82|0.84|1.56|1.20
227|110-83-8|1.62|1.55|1.12|1.33
228|110-85-0|1.66|1.82|1.60|1.71
229|110-86-1|1.95|1.80|1.99|1.90
230|110-89-4|2.33|2.27|1.91|2.09
231|110-91-8|1.78|1.70|1.77|1.73
232|110-93-0|1.56|1.91|1.69|1.80
233|110-94-1|N/A|2.21|1.97|2.09
234|110-95-2|2.61|2.42|2.04|2.23
235|110-96-3|2.70|2.60|2.25|2.43
236|110-97-4|1.45|1.88|1.33|1.61
237|110-98-5|0.96|1.20|1.51|1.35
238|110-99-6|2.43|2.39|1.62|2.00
239|1100-88-5|N/A|N/A|2.71|N/A
240|11011-72-6|N/A|N/A|1.62|N/A
241|110221-44-8|N/A|2.44|2.38|2.41
242|110235-47-7|N/A|2.26|N/A|N/A
243|110235-47-7|N/A|N/A|N/A|N/A
244|110283-66-4|N/A|N/A|3.36|N/A
245|110311-27-8|N/A|1.91|2.30|2.11
246|1103234-56-5|N/A|2.67|2.13|2.40
247|99129-21-2|N/A|2.25|2.12|2.18
248|110488-70-5|2.00|2.11|2.85|2.48
249|110528-94-4|N/A|N/A|2.34|N/A
250|110690-43-2|2.48|2.52|2.33|2.42