Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
1|103-71-9|2.17|2.04|2.18|2.11
2|103-74-2|1.11|1.34|1.68|1.51
3|103-75-3|1.32|1.73|1.69|1.71
4|103-82-2|1.78|1.88|1.83|1.86
5|103-83-3|2.71|2.69|2.25|2.47
6|103-84-4|2.23|2.01|2.01|2.01
7|103-85-5|4.71|4.66|3.78|4.22
8|103-90-2|1.89|1.89|2.01|1.95
9|103-95-7|1.70|1.75|1.95|1.85
10|103041-38-9|N/A|2.12|1.76|1.94
11|1031-07-8|4.37|N/A|3.39|N/A
12|1031-47-6|4.17|4.06|3.69|3.88
13|10310-32-4|N/A|2.26|2.66|2.46
14|10310-38-0|N/A|N/A|2.45|N/A
15|10311-84-9|4.90|3.69|3.72|3.70
16|103112-35-2|N/A|N/A|2.09|N/A
17|103112-36-3|N/A|N/A|2.09|N/A
18|10312-83-1|1.50|1.57|1.74|1.65
19|103150-29-4|2.36|2.73|2.94|2.83
20|10318-26-0|2.49|1.95|1.80|1.88
21|103201-78-1|N/A|2.39|1.80|2.09
22|10326-41-7|1.41|1.20|1.41|1.31
23|10329-96-1|N/A|2.41|2.63|2.52
24|10331-57-4|4.54|4.29|2.69|3.49
25|103361-09-7|N/A|N/A|2.26|N/A
26|1034-01-1|2.16|1.85|2.00|1.92
27|103446-98-6|2.15|2.07|2.72|2.39
28|10347-54-3|2.08|2.00|1.88|1.94
29|10347-81-6|2.56|2.95|2.92|2.93
30|103577-45-3|N/A|N/A|2.79|N/A
31|103628-48-4|N/A|N/A|2.63|N/A
32|10389-72-7|N/A|1.82|2.42|2.12
33|103890-78-4|N/A|2.32|2.14|2.23
34|1039-59-4|2.36|2.53|2.85|2.69
35|10397-75-8|N/A|N/A|1.62|N/A
36|104-01-8|2.03|N/A|1.61|N/A
37|104-12-1|3.05|3.18|2.35|2.77
38|104-14-3|2.09|2.25|2.48|2.36
39|104-15-4|1.84|1.85|1.80|1.83
40|104-20-1|N/A|1.98|1.93|1.96
41|104-27-8|N/A|1.79|1.64|1.72
42|104-38-1|N/A|1.89|2.20|2.04
43|104-40-5|2.13|1.97|1.90|1.93
44|104-45-0|1.53|2.03|2.01|2.02
45|104-46-1|1.85|1.85|1.83|1.84
46|104-50-7|1.51|1.60|1.31|1.45
47|104-53-0|N/A|1.82|1.75|1.78
48|104-54-1|1.83|1.67|1.77|1.72
49|104-55-2|N/A|1.74|1.75|1.75
50|104-57-4|1.99|1.94|1.45|1.69
51|104-61-0|1.37|1.37|1.49|1.43
52|104-62-1|1.67|1.73|1.78|1.75
53|104-64-3|1.60|1.63|1.80|1.72
54|104-65-4|1.75|1.63|1.75|1.69
55|104-66-5|N/A|2.05|2.01|2.03
56|104-67-6|1.00|1.81|1.39|1.60
57|104-68-7|1.93|1.85|1.50|1.68
58|104-75-6|2.46|2.27|2.03|2.15
59|104-76-7|1.54|1.68|2.09|1.88
60|104-78-9|2.37|2.37|1.99|2.18
61|104-85-8|1.49|2.53|1.93|2.23
62|104-87-0|1.88|1.97|1.94|1.95
63|104-88-1|1.95|2.00|1.94|1.97
64|104-89-2|2.37|2.45|2.40|2.42
65|104-90-5|2.01|2.08|2.39|2.24
66|104-92-7|N/A|2.22|2.70|2.46
67|104-93-8|1.80|1.82|2.57|2.19
68|104-94-9|1.97|2.10|2.25|2.17
69|10402-52-5|1.62|1.66|1.76|1.71
70|10402-53-6|N/A|2.81|3.33|3.07
71|104040-78-0|N/A|2.28|2.44|2.36
72|10405-02-4|N/A|2.96|2.81|2.89
73|104098-48-8|N/A|2.55|3.21|2.88
74|10415-87-9|1.78|1.74|1.95|1.85
75|10419-79-1|2.30|3.38|2.53|2.95
76|10420-33-4|N/A|1.73|1.76|1.74
77|104206-82-8|N/A|N/A|2.27|N/A
78|10423-37-7|2.12|2.05|2.37|2.21
79|10433-59-7|2.55|2.55|2.58|2.57
80|10436-39-2|2.71|2.48|2.15|2.32
81|10443-70-6|2.26|2.43|2.85|2.64
82|104485-01-0|2.56|2.79|3.38|3.09
83|1045-21-2|3.35|3.21|3.02|3.12
84|10453-86-8|2.44|2.76|2.97|2.86
85|10453-89-1|1.83|1.76|2.00|1.88
86|10457-90-6|3.07|3.06|3.24|3.15
87|104606-13-5|3.43|3.11|2.47|2.79
88|104632-26-0|N/A|1.98|2.10|2.04
89|104653-34-1|N/A|N/A|5.11|N/A
90|104683-52-5|2.94|2.90|2.42|2.66
91|1047-16-1|N/A|2.37|2.12|2.25
92|104719-71-3|2.81|N/A|2.88|N/A
93|104757-53-1|N/A|N/A|2.47|N/A
94|104801-96-9|N/A|2.33|1.17|1.75
95|10484-36-3|N/A|2.21|1.97|2.09
96|10486-14-3|N/A|1.70|2.34|2.02
97|104902-33-2|N/A|1.70|2.42|2.06
98|104902-34-3|N/A|1.62|2.50|2.06
99|104907-80-4|2.23|2.11|2.48|2.30
100|104907-82-6|2.25|2.09|2.21|2.15
101|104931-87-5|N/A|1.47|1.62|1.54
102|104987-11-3|N/A|N/A|2.82|N/A
103|105-01-1|2.00|2.04|2.38|2.21
104|105-05-5|N/A|1.44|1.51|1.48
105|105-08-8|1.65|1.57|2.04|1.81
106|105-11-3|N/A|N/A|N/A|N/A
107|105-12-4|2.12|2.27|2.26|2.27
108|105-16-8|1.60|1.67|1.68|1.68
109|105-21-5|N/A|1.60|1.14|1.37
110|105-28-2|1.99|2.12|2.14|2.13
111|105-30-6|1.86|1.39|1.29|1.34
112|105-31-7|2.89|3.14|2.56|2.85
113|105-34-0|N/A|1.91|1.46|1.68
114|105-37-3|1.07|1.14|1.11|1.13
115|105-38-4|1.32|1.56|1.81|1.68
116|105-39-5|2.83|2.61|1.65|2.13
117|105-45-3|1.56|1.45|1.09|1.27
118|105-46-4|1.56|1.20|1.08|1.14
119|105-52-2|1.59|1.57|1.69|1.63
120|105-54-4|0.95|0.88|1.01|0.95
121|105-55-5|2.62|2.36|2.52|2.44
122|105-57-7|1.41|1.35|1.87|1.61
123|105-59-9|1.79|1.43|1.67|1.55
124|105-60-2|1.97|1.92|1.56|1.74
125|105-64-6|1.98|2.06|2.25|2.15
126|105-66-8|0.94|1.10|1.17|1.13
127|105-67-9|1.58|2.17|2.45|2.31
128|105-74-8|N/A|1.33|1.47|1.40
129|105-75-9|1.43|1.85|1.75|1.80
130|105-76-0|1.79|1.85|1.75|1.80
131|105-82-8|N/A|1.86|1.32|1.59
132|105-85-1|1.34|1.45|1.68|1.56
133|105-86-2|N/A|N/A|1.54|N/A
134|105-87-3|1.49|1.62|1.45|1.54
135|105-90-8|N/A|1.51|1.43|1.47
136|105-91-9|N/A|1.51|1.43|1.47
137|105-99-7|1.30|1.44|1.56|1.50
138|1050-48-2|N/A|1.87|2.81|2.34
139|10508-09-5|N/A|2.57|1.55|2.06
140|105084-66-0|2.21|2.65|2.95|2.80
141|105112-76-3|N/A|2.45|3.79|3.12
142|10519-11-6|N/A|2.00|2.17|2.08
143|10519-12-7|N/A|1.82|1.65|1.73
144|10520-81-7|2.58|2.11|1.29|1.70
145|105239-91-6|N/A|N/A|2.68|N/A
146|1053-74-3|2.77|2.83|2.66|2.74
147|10537-47-0|3.51|2.96|2.90|2.93
148|10540-29-1|1.96|2.09|2.38|2.23
149|10543-57-4|N/A|1.88|1.27|1.57
150|10543-95-0|2.94|2.48|1.52|2.00
151|10544-63-5|1.58|1.41|1.37|1.39
152|105512-06-9|N/A|N/A|2.30|N/A
153|10552-74-6|N/A|1.72|1.44|1.58
154|105628-07-7|N/A|2.00|2.82|2.41
155|10563-26-5|2.16|2.08|2.53|2.30
156|10563-29-8|N/A|2.31|2.09|2.20
157|10563-70-9|3.23|2.79|2.24|2.52
158|105770-83-0|N/A|2.92|2.23|2.58
159|105774-14-9|N/A|3.31|2.66|2.99
160|105779-78-0|N/A|N/A|2.96|N/A
161|10589-74-9|2.45|2.47|2.68|2.57
162|10591-85-2|N/A|2.44|2.58|2.51
163|10592-13-9|N/A|2.55|2.64|2.60
164|10595-95-6|2.99|2.97|2.59|2.78
165|106-02-5|N/A|2.00|1.90|1.95
166|106-11-6|N/A|1.53|1.33|1.43
167|106-20-7|2.17|2.03|2.01|2.02
168|106-21-8|N/A|1.65|1.66|1.65
169|106-22-9|1.66|1.65|1.71|1.68
170|106-23-0|1.80|1.70|1.59|1.64
171|106-24-1|1.63|1.65|1.72|1.69
172|106-25-2|1.53|1.65|1.72|1.69
173|106-27-4|N/A|1.16|1.16|1.16
174|106-29-6|1.32|1.43|1.51|1.47
175|106-30-9|N/A|1.34|1.07|1.21
176|106-31-0|1.25|N/A|2.12|N/A
177|106-32-1|0.82|1.74|1.54|1.64
178|106-35-4|1.62|1.59|1.57|1.58
179|106-36-5|1.05|0.92|1.01|0.97
180|106-40-1|2.58|2.37|2.09|2.23
181|106-42-3|1.33|1.39|1.67|1.53
182|106-43-4|1.78|1.96|1.84|1.90
183|106-44-5|2.72|2.72|1.92|2.32
184|106-46-7|2.47|2.50|2.27|2.38
185|106-47-8|2.63|2.31|2.31|2.31
186|106-48-9|2.28|2.34|2.58|2.46
187|106-49-0|2.50|2.55|2.44|2.49
188|106-50-3|3.13|2.88|2.52|2.70
189|106-51-4|2.92|N/A|2.69|N/A
190|106-55-8|1.56|1.69|1.65|1.67
191|106-58-1|N/A|N/A|1.98|N/A
192|106-63-8|1.31|2.15|2.06|2.11
193|106-65-0|N/A|1.22|1.28|1.25
194|106-68-3|N/A|1.62|1.67|1.65
195|106-69-4|0.94|1.16|1.25|1.20
196|106-70-7|N/A|1.34|1.25|1.30
197|106-71-8|2.84|2.68|2.40|2.54
198|106-72-9|N/A|1.98|1.68|1.83
199|106-73-0|N/A|1.35|1.22|1.29
200|106-74-1|2.13|2.21|2.27|2.24
201|106-79-6|N/A|1.65|1.54|1.59
202|106-87-6|1.82|2.01|1.65|1.83
203|106-88-7|2.16|2.22|2.24|2.23
204|106-89-8|3.01|2.58|2.20|2.39
205|106-90-1|2.93|2.86|2.22|2.54
206|106-91-2|2.45|N/A|1.16|N/A
207|106-92-3|1.85|1.85|1.87|1.86
208|106-93-4|3.24|3.23|2.98|3.10
209|106-94-5|N/A|2.51|2.48|2.49
210|106-95-6|3.00|3.17|3.20|3.19
211|106-96-7|3.35|N/A|2.96|N/A
212|106-99-0|0.99|0.92|2.15|1.54
213|106006-84-2|N/A|2.23|2.21|2.22
214|106017-08-7|N/A|2.44|2.45|2.45
215|10605-10-4|N/A|1.71|1.83|1.77
216|10605-21-7|1.48|1.94|2.23|2.08
217|106141-32-6|N/A|N/A|2.27|N/A
218|1062-48-2|2.68|2.66|2.16|2.41
219|106231-36-1|5.01|4.80|4.00|4.40
220|106266-06-2|3.86|3.53|3.16|3.35
221|106293-84-9|4.66|4.49|4.10|4.30
222|106309-73-3|N/A|1.98|2.62|2.30
223|106461-41-0|N/A|N/A|2.46|N/A
224|106463-17-6|N/A|2.37|2.24|2.30
225|1067-25-0|N/A|1.29|1.19|1.24
226|1067-47-6|1.67|1.75|1.61|1.68
227|1067-53-4|1.98|2.05|1.57|1.81
228|106700-29-2|N/A|N/A|2.12|N/A
229|106797-53-9|1.74|1.96|2.02|1.99
230|1068-22-0|1.62|1.99|2.55|2.27
231|1069-66-5|2.33|2.33|1.66|2.00
232|106900-12-3|3.46|3.25|2.76|3.01
233|106904-09-0|N/A|1.69|1.68|1.68
234|106917-52-6|3.50|3.17|3.68|3.42
235|106966-25-0|N/A|N/A|2.54|N/A
236|106990-43-6|N/A|N/A|2.88|N/A
237|107-02-8|3.33|3.15|2.72|2.94
238|107-03-9|1.63|1.63|1.85|1.74
239|107-04-0|3.35|3.31|2.94|3.13
240|107-05-1|2.22|2.41|1.62|2.02
241|107-06-2|2.17|2.05|2.02|2.04
242|107-07-3|3.06|3.35|3.43|3.39
243|107-10-8|2.20|2.34|2.23|2.29
244|107-11-9|2.75|2.77|2.64|2.71
245|107-12-0|3.15|3.05|1.80|2.42
246|107-13-1|2.83|3.06|3.15|3.10
247|107-14-2|2.54|2.56|2.91|2.73
248|107-15-3|1.70|1.26|1.57|1.41
249|107-16-4|3.85|1.97|2.75|2.36
250|107-18-6|2.96|2.91|2.72|2.82