Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
220|944129-07-1|N/A|N/A|N/A|N/A|N/A
1|90729-41-2|N/A|3.08|2.20|2.46|2.58
2|90729-43-4|N/A|2.40|2.00|2.67|2.36
3|90842-58-3|2.73|2.58|3.15|4.03|3.26
4|909-39-7|2.52|2.53|2.65|2.76|2.65
5|90932-92-6|N/A|2.39|1.93|2.05|2.12
6|90982-32-4|2.00|N/A|1.94|2.08|2.01
7|91-01-0|1.57|1.67|1.47|1.60|1.58
8|91-10-1|2.45|1.99|2.62|2.32|2.31
9|91-15-6|3.63|3.63|3.18|2.81|3.21
10|91-16-7|2.19|1.77|1.96|1.98|1.90
11|91-17-8|1.52|1.46|1.19|1.79|1.48
12|91-20-3|2.42|2.15|1.94|1.77|1.95
13|91-22-5|2.59|2.53|1.97|2.13|2.21
14|91-23-6|2.32|2.23|2.07|1.98|2.10
15|91-44-1|1.67|2.41|2.22|3.73|2.79
16|91-51-0|N/A|N/A|2.15|2.00|2.07
17|91-53-2|2.43|2.39|2.79|2.34|2.51
18|91-56-5|N/A|N/A|2.62|2.26|2.44
19|91-57-6|1.94|2.00|2.11|2.05|2.05
20|91-58-7|1.89|1.81|2.39|2.07|2.09
21|91-59-8|2.29|2.13|2.09|1.96|2.06
22|91-62-3|2.25|2.20|1.83|2.24|2.09
23|91-63-4|2.07|2.18|2.32|2.30|2.27
24|91-64-5|2.70|2.43|1.29|1.73|1.82
25|91-66-7|N/A|2.09|2.03|2.15|2.09
26|91-84-9|2.48|2.57|3.00|3.11|2.89
27|91-87-2|N/A|1.98|1.88|1.78|1.88
28|91-88-3|2.12|2.07|2.00|1.89|1.99
29|91-94-1|N/A|2.47|2.73|2.64|2.61
30|91-97-4|N/A|N/A|1.94|1.36|1.65
31|91-99-6|1.80|1.93|2.16|2.11|2.07
32|91040-94-7|N/A|2.48|2.48|2.58|2.51
33|91040-95-8|N/A|2.21|2.35|2.58|2.38
34|91040-96-9|N/A|2.14|2.54|2.64|2.44
35|911-45-5|1.85|2.25|N/A|2.41|2.33
36|91161-71-6|1.86|2.09|4.25|3.28|3.21
37|91374-20-8|N/A|2.48|2.05|2.83|2.45
38|91374-21-9|N/A|2.48|2.05|2.83|2.45
39|91465-08-6|3.90|3.34|3.16|2.52|3.01
40|915-30-0|3.31|3.56|3.57|3.56|3.56
41|915-67-3|N/A|1.77|1.74|1.73|1.75
42|91503-79-6|3.70|3.44|3.14|2.55|3.04
43|91524-15-1|N/A|2.61|2.62|2.28|2.50
44|91599-74-5|N/A|N/A|2.81|2.47|2.64
45|917-61-3|N/A|N/A|N/A|2.01|N/A
46|917-92-0|N/A|N/A|1.53|1.66|1.59
47|918-85-4|2.16|2.20|2.34|1.93|2.15
48|91832-40-5|N/A|N/A|2.39|N/A|N/A
49|918504-27-5|N/A|N/A|1.92|2.16|2.04
50|91893-26-4|3.71|3.79|4.09|3.71|3.87
51|91893-34-4|3.72|3.61|3.39|3.27|3.42
52|91893-35-5|3.81|3.71|3.40|3.71|3.61
53|91893-36-6|3.42|3.28|3.50|3.33|3.37
54|91893-37-7|3.83|3.78|3.69|3.74|3.74
55|91893-38-8|3.14|3.13|3.36|3.31|3.27
56|91893-39-9|3.15|3.11|3.41|3.22|3.25
57|91893-59-3|3.12|3.08|3.23|3.33|3.21
58|91893-64-0|3.10|3.19|3.46|3.33|3.33
59|91893-68-4|3.12|3.18|3.36|3.32|3.29
60|919-30-2|2.10|1.97|1.66|1.78|1.80
61|919-31-3|1.59|1.81|1.68|1.44|1.64
62|919-54-0|2.39|2.69|3.38|3.15|3.07
63|919-76-6|2.81|2.71|2.21|3.19|2.70
64|919-86-8|3.88|4.12|2.90|4.60|3.88
65|919-94-8|N/A|1.97|2.09|2.19|2.08
66|92-00-2|1.62|1.86|2.13|2.07|2.02
67|92-06-8|1.98|2.04|2.30|1.92|2.09
68|92-09-1|2.83|2.53|2.41|2.93|2.62
69|92-12-6|2.26|2.56|2.35|2.69|2.53
70|92-13-7|2.71|2.68|2.32|2.20|2.40
71|92-15-9|2.11|2.03|2.44|2.42|2.30
72|92-16-0|2.23|2.24|2.27|2.34|2.28
73|92-36-4|N/A|1.95|2.82|2.15|2.31
74|92-43-3|2.91|2.73|3.52|1.78|2.68
75|92-48-8|1.98|1.97|2.10|2.43|2.17
76|92-49-9|2.47|2.59|2.79|2.40|2.59
77|92-50-2|2.00|2.02|2.14|2.04|2.07
78|92-52-4|1.86|1.76|1.85|1.70|1.77
79|92-53-5|2.24|2.52|2.39|2.62|2.51
80|92-54-6|2.89|2.84|3.09|2.41|2.78
81|92-61-5|1.70|1.90|2.56|2.39|2.28
82|92-64-8|1.77|1.96|1.77|1.77|1.83
83|92-67-1|2.53|N/A|2.60|2.38|2.49
84|92-69-3|N/A|N/A|2.12|2.01|2.06
85|92-70-6|2.35|1.80|1.72|1.96|1.83
86|92-72-8|N/A|2.69|1.79|1.90|2.13
87|92-78-4|N/A|N/A|1.75|1.50|1.62
88|92-79-5|N/A|2.53|1.60|1.50|1.88
89|92-81-9|1.93|2.19|2.16|2.09|2.15
90|92-84-2|N/A|2.16|2.49|2.56|2.40
91|92-87-5|2.77|2.22|2.20|2.40|2.27
92|92-88-6|1.58|1.47|2.12|2.02|1.87
93|92-93-3|1.95|2.09|2.69|2.11|2.30
94|92-94-4|N/A|2.06|1.95|1.90|1.97
95|920-37-6|3.54|3.41|2.39|2.71|2.84
96|92077-78-6|N/A|2.58|2.49|2.36|2.48
97|921-09-5|2.66|2.48|3.17|2.86|2.84
98|922165-31-9|N/A|1.60|1.95|1.78|1.78
99|923-02-4|2.61|2.41|2.20|2.47|2.36
100|92320-57-5|3.34|2.97|2.96|2.63|2.85
101|92398-48-6|2.65|1.81|1.85|2.79|2.15
102|924-16-3|2.12|2.43|2.34|2.18|2.32
103|924-42-5|2.33|2.25|2.31|2.57|2.37
104|924-88-9|N/A|1.48|1.49|1.35|1.44
105|92484-48-5|N/A|1.57|2.54|2.44|2.18
106|925-15-5|1.49|1.33|1.52|1.35|1.40
107|925-83-7|1.96|2.10|2.39|2.96|2.48
108|926-63-6|N/A|2.61|2.52|2.07|2.40
109|926-64-7|3.23|2.94|2.92|2.88|2.91
110|927-07-1|1.61|1.80|2.40|1.78|1.99
111|927-62-8|N/A|2.36|2.53|2.60|2.49
112|928-70-1|N/A|N/A|N/A|2.85|N/A
113|928-72-3|N/A|2.07|2.18|2.29|2.18
114|928-95-0|1.46|1.74|1.86|1.73|1.78
115|928-96-1|1.33|1.74|2.10|1.78|1.87
116|92823-03-5|N/A|1.81|2.46|1.81|2.03
117|929-06-6|1.54|1.22|1.45|1.37|1.35
118|929-17-9|1.21|1.46|2.00|1.61|1.69
119|929-37-3|1.43|1.32|1.21|1.24|1.26
120|92953-10-1|N/A|2.53|3.45|2.82|2.93
121|93-02-7|N/A|2.35|1.88|1.87|2.03
122|93-04-9|N/A|1.28|2.02|1.94|1.75
123|93-05-0|N/A|2.87|2.79|2.91|2.86
124|93-09-4|1.58|1.73|2.10|2.22|2.02
125|93-14-1|2.12|2.08|1.91|2.09|2.02
126|93-15-2|2.34|1.85|1.75|1.81|1.80
127|93-16-3|1.85|1.85|1.86|1.83|1.85
128|93-18-5|1.74|1.75|1.81|1.94|1.83
129|93-19-6|2.26|2.20|2.54|1.87|2.21
130|93-23-2|N/A|2.10|1.93|3.03|2.35
131|93-28-7|2.09|2.15|1.89|2.03|2.02
132|93-29-8|1.78|2.33|1.78|2.05|2.05
133|93-45-8|1.66|1.85|2.03|1.77|1.88
134|93-46-9|1.90|1.99|2.12|1.69|1.93
135|93-51-6|2.27|2.11|2.62|2.49|2.41
136|93-53-8|1.68|1.76|1.95|1.72|1.81
137|93-58-3|2.06|N/A|1.90|1.87|1.88
138|93-68-5|2.08|1.91|1.52|1.83|1.75
139|93-69-6|2.38|2.61|2.97|2.39|2.66
140|93-70-9|1.26|1.88|1.78|1.92|1.86
141|93-71-0|2.40|2.15|1.84|2.07|2.02
142|93-72-1|2.62|2.70|2.64|2.55|2.63
143|93-75-4|2.12|2.56|N/A|N/A|N/A
144|93-76-5|2.93|2.69|2.70|2.67|2.69
145|93-78-7|2.78|2.79|2.50|2.83|2.71
146|93-79-8|N/A|2.49|2.77|2.77|2.67
147|93-84-5|N/A|N/A|2.35|1.99|2.17
148|93-89-0|1.85|1.87|1.75|1.79|1.80
149|93-90-3|1.73|1.87|2.17|1.87|1.97
150|93-92-5|N/A|1.76|1.72|1.77|1.75
151|930-02-9|N/A|1.98|1.72|1.52|1.74
152|930-55-2|2.05|2.15|1.67|2.48|2.10
153|930-68-7|2.64|2.73|1.86|2.04|2.21
154|931-97-5|4.10|2.71|2.35|3.34|2.80
155|93106-60-6|1.86|2.26|2.42|2.73|2.47
156|93107-08-5|N/A|1.92|2.10|1.84|1.95
157|93144-68-4|3.02|2.95|2.81|3.04|2.93
158|93181-85-2|3.03|2.96|2.44|2.36|2.58
159|932-64-9|N/A|N/A|N/A|2.30|N/A
160|932-83-2|2.58|2.28|2.56|2.07|2.30
161|933-48-2|1.77|1.69|1.82|1.75|1.75
162|934-73-6|2.58|2.30|2.11|3.47|2.63
163|93460-30-1|1.67|1.72|3.43|2.41|2.52
164|935-92-2|2.88|2.76|2.52|2.41|2.57
165|93697-74-6|N/A|N/A|1.52|1.99|1.75
166|937-40-6|3.92|2.39|3.03|2.39|2.61
167|93738-40-0|2.34|2.19|1.66|2.26|2.04
168|93739-45-8|N/A|N/A|3.99|3.95|3.97
169|93793-83-0|N/A|2.41|2.46|2.86|2.58
170|938-18-1|N/A|1.54|2.03|1.84|1.80
171|938-73-8|1.88|1.99|2.19|2.03|2.07
172|93839-21-5|N/A|N/A|2.78|2.14|2.46
173|93839-71-5|N/A|2.39|1.86|3.56|2.60
174|939-48-0|1.64|1.67|1.58|1.98|1.74
175|939-80-0|1.95|1.75|2.29|2.51|2.18
176|939-97-9|N/A|N/A|1.83|1.98|1.90
177|93981-02-3|N/A|N/A|1.46|1.89|1.67
178|94-04-2|1.60|2.09|2.43|2.00|2.17
179|94-09-7|1.74|1.86|1.98|2.08|1.97
180|94-11-1|2.58|2.59|2.69|2.80|2.70
181|94-13-3|N/A|1.71|2.19|1.91|1.94
182|94-20-2|2.11|2.12|2.37|2.20|2.23
183|94-28-0|1.11|1.61|1.73|1.75|1.70
184|94-30-4|1.95|1.94|1.62|1.82|1.79
185|94-36-0|1.50|1.74|1.95|1.92|1.87
186|94-46-2|1.48|1.49|1.55|1.83|1.62
187|94-47-3|1.66|1.76|1.90|1.79|1.82
188|94-48-4|N/A|1.92|1.46|1.50|1.63
189|94-58-6|1.86|1.84|2.24|1.90|1.99
190|94-59-7|1.92|2.04|1.78|1.87|1.89
191|94-60-0|N/A|2.00|1.74|1.51|1.75
192|94-62-2|2.74|2.32|2.96|3.09|2.79
193|94-74-6|2.46|2.49|2.46|2.50|2.48
194|94-75-7|2.77|2.72|2.56|2.45|2.58
195|94-78-0|N/A|2.20|2.50|2.11|2.27
196|94-80-4|2.67|2.67|2.59|2.78|2.68
197|94-81-5|2.53|2.42|2.70|2.01|2.38
198|94-82-6|2.55|2.55|2.56|2.58|2.56
199|94-83-7|2.26|2.06|2.41|2.44|2.30
200|94-86-0|1.87|1.87|1.87|1.83|1.85
201|94-91-7|1.79|N/A|2.37|1.91|2.14
202|94-96-2|2.02|1.14|0.82|1.57|1.18
203|940-41-0|1.93|N/A|2.20|2.06|2.13
204|940-69-2|2.02|2.18|2.46|2.92|2.52
205|94011-82-2|2.49|2.42|2.51|2.71|2.55
206|94055-76-2|N/A|N/A|N/A|2.23|N/A
207|941-69-5|3.48|3.38|2.90|2.58|2.95
208|941-98-0|2.04|2.14|1.50|2.02|1.89
209|94108-97-1|N/A|N/A|1.81|2.29|2.05
210|94125-34-5|N/A|1.71|2.52|1.83|2.02
211|94133-79-6|N/A|1.94|1.86|1.69|1.83
212|942-01-8|1.81|2.14|2.07|2.11|2.11
213|94239-04-0|N/A|1.99|1.92|1.57|1.83
214|943-88-4|N/A|1.69|1.83|1.64|1.72
215|94317-64-3|N/A|N/A|2.64|3.63|3.14
216|94361-06-5|2.46|2.37|2.15|2.30|2.27
217|944-21-8|4.92|4.67|3.85|3.61|4.04
218|944-22-9|4.91|3.98|3.99|3.85|3.94
219|944-73-0|N/A|2.42|2.20|2.02|2.21
221|94593-91-6|N/A|N/A|1.68|2.27|1.98
222|946578-00-3|N/A|N/A|N/A|2.71|N/A
223|947-02-4|4.46|4.22|4.19|3.79|4.07
224|947-04-6|N/A|2.36|2.35|2.02|2.24
225|947-19-3|N/A|1.92|2.21|2.14|2.09
226|947-92-2|1.62|1.81|2.53|2.15|2.16
227|94720-90-8|N/A|1.45|1.77|1.61|1.61
228|94739-29-4|N/A|3.13|2.46|2.63|2.74
229|948-65-2|N/A|2.06|1.56|2.35|1.99
230|94847-66-2|3.88|3.85|3.56|3.38|3.59
231|949-13-3|1.87|1.92|2.04|1.91|1.96
232|95-01-2|2.54|2.44|2.08|2.03|2.18
233|95-06-7|2.42|2.40|1.57|2.35|2.10
234|95-08-9|1.76|1.83|1.88|1.85|1.85
235|95-14-7|2.33|2.44|2.26|2.28|2.32
236|95-16-9|2.55|2.68|2.07|2.31|2.35
237|95-19-2|1.97|2.00|1.78|1.50|1.76
238|95-25-0|2.35|2.32|2.39|2.38|2.37
239|95-26-1|2.23|2.19|2.19|2.47|2.28
240|95-29-4|1.71|1.71|1.97|1.93|1.87
241|95-30-7|1.67|1.69|2.22|2.09|2.00
242|95-33-0|1.70|2.05|1.80|2.09|1.98
243|95-38-5|N/A|2.00|1.93|1.82|1.92
244|95-47-6|N/A|1.70|2.30|1.62|1.87
245|95-48-7|2.95|2.93|2.55|2.87|2.78
246|95-49-8|1.51|2.39|2.13|2.10|2.21
247|95-50-1|2.47|2.11|2.10|1.96|2.06
248|95-51-2|N/A|2.77|N/A|2.32|2.55
249|95-53-4|2.20|2.23|2.73|2.11|2.36
250|95-54-5|2.33|2.38|2.55|2.41|2.45