Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
116|63917-40-8|N/A|N/A|N/A|N/A|N/A
123|63938-89-6|N/A|N/A|N/A|N/A|N/A
1|5823-20-1|3.48|3.62|3.75|3.66|3.68
2|58259-60-2|4.63|3.41|3.21|3.01|3.21
3|5826-85-7|4.28|4.28|3.90|4.28|4.15
4|58327-07-4|N/A|1.83|1.72|2.59|2.05
5|58327-10-9|N/A|N/A|2.34|3.31|2.82
6|58327-11-0|N/A|1.92|1.92|2.32|2.05
7|58327-12-1|N/A|1.85|1.66|1.91|1.81
8|58327-13-2|N/A|1.75|1.61|1.91|1.75
9|58327-14-3|N/A|3.09|1.52|2.85|2.49
10|58327-15-4|N/A|2.12|1.61|1.89|1.88
11|58327-16-5|N/A|2.13|1.66|1.89|1.89
12|58327-19-8|N/A|2.08|2.81|1.91|2.26
13|58327-21-2|N/A|2.07|2.11|2.32|2.17
14|58327-22-3|N/A|2.16|2.64|2.44|2.41
15|58327-23-4|N/A|3.35|2.01|2.85|2.74
16|5836-04-4|3.73|3.74|4.28|3.70|3.91
17|58513-59-0|2.79|2.95|2.67|2.87|2.83
18|58774-82-6|2.90|2.82|2.44|2.00|2.42
19|5892-41-1|N/A|2.53|2.56|3.12|2.74
20|58934-46-6|2.97|2.79|3.31|3.20|3.10
21|58955-83-2|2.37|2.23|3.09|2.74|2.68
22|58955-85-4|2.47|2.49|2.24|2.61|2.45
23|58995-43-0|4.73|4.39|2.86|3.20|3.48
24|5902-52-3|2.55|N/A|2.33|3.63|2.98
25|59182-63-7|N/A|2.81|2.91|2.60|2.77
26|59227-74-6|2.28|4.02|4.10|2.97|3.70
27|5954-90-5|3.56|3.46|2.82|4.54|3.61
28|596-11-2|N/A|3.50|3.44|3.01|3.32
29|5965-13-9|N/A|2.72|3.06|2.79|2.86
30|59652-29-8|N/A|2.39|2.41|2.53|2.45
31|597-88-6|4.21|4.33|4.71|3.87|4.30
32|5974-09-4|N/A|2.54|2.73|2.53|2.60
33|5978-92-7|2.63|2.68|4.47|4.24|3.80
34|59866-21-6|N/A|1.63|2.18|1.84|1.88
35|59894-87-0|2.33|2.51|2.47|2.62|2.53
36|59894-95-0|2.64|2.73|2.83|2.83|2.79
37|59897-92-6|1.94|1.79|1.41|2.49|1.90
38|60012-87-5|N/A|N/A|1.53|N/A|N/A
39|60012-88-6|N/A|2.34|2.43|3.78|2.85
40|60012-89-7|N/A|2.44|3.71|3.71|3.29
41|60012-90-0|N/A|2.91|3.12|3.71|3.25
42|6009-67-2|N/A|3.28|2.24|3.42|2.98
43|60312-67-6|N/A|2.22|2.04|2.42|2.22
44|6047-17-2|2.88|2.88|2.71|2.85|2.81
45|6055-06-7|2.93|2.74|2.99|2.79|2.84
46|60595-60-0|1.80|1.97|1.97|2.25|2.07
47|60634-63-1|N/A|N/A|2.93|N/A|N/A
48|60634-70-0|N/A|2.80|3.15|3.15|3.03
49|60706-48-1|2.64|2.73|3.00|2.48|2.74
50|6071-27-8|N/A|1.71|1.32|1.59|1.54
51|6071-32-5|N/A|1.57|1.35|1.59|1.50
52|60735-64-0|N/A|2.40|2.62|2.62|2.55
53|6074-15-3|3.35|2.85|3.29|2.75|2.96
54|60763-63-5|N/A|2.84|3.44|3.08|3.12
55|60789-89-1|3.46|3.34|2.49|2.86|2.90
56|60919-11-1|N/A|N/A|2.36|2.79|2.58
57|61005-12-7|N/A|N/A|2.10|N/A|N/A
58|61278-98-6|2.33|2.39|2.57|2.39|2.45
59|61361-38-4|N/A|2.95|2.76|2.52|2.75
60|6138-33-6|N/A|2.05|2.96|2.62|2.54
61|614-10-8|N/A|N/A|3.03|2.22|2.63
62|6142-38-7|1.97|1.61|1.40|1.38|1.47
63|6147-37-1|N/A|2.05|2.96|2.16|2.39
64|6156-18-9|N/A|N/A|2.70|2.47|2.58
65|6161-78-0|N/A|2.93|2.61|3.13|2.89
66|617-48-1|N/A|1.75|1.78|1.60|1.71
67|617-62-9|N/A|1.97|1.58|1.93|1.83
68|61706-44-3|N/A|N/A|2.75|N/A|N/A
69|61738-03-2|2.12|2.59|2.39|2.43|2.47
70|61738-05-4|2.69|2.36|2.61|2.27|2.41
71|61837-66-9|N/A|2.03|2.12|1.73|1.96
72|61901-00-6|2.28|2.40|2.30|2.41|2.37
73|62-46-4|2.26|2.17|1.73|2.83|2.25
74|62421-46-9|4.66|4.47|4.44|3.78|4.23
75|62899-75-6|N/A|2.27|1.96|2.50|2.25
76|629-38-9|1.13|1.16|1.35|1.33|1.28
77|62971-07-7|2.94|2.93|2.89|3.26|3.03
78|62987-05-7|2.19|2.10|2.77|2.42|2.43
79|63039-90-7|N/A|2.68|3.29|3.24|3.07
80|63170-60-5|3.04|3.10|3.40|3.43|3.31
81|63365-44-6|N/A|2.49|1.69|1.84|2.01
82|634-55-9|N/A|2.19|1.87|1.89|1.98
83|63449-80-9|2.06|1.38|2.52|1.34|1.75
84|63638-90-4|N/A|3.26|3.75|2.61|3.21
85|63659-19-8|N/A|2.17|2.30|2.08|2.18
86|63704-66-5|N/A|N/A|3.30|N/A|N/A
87|63716-10-9|1.20|1.25|1.33|1.22|1.27
88|63716-31-4|N/A|1.88|2.60|2.43|2.30
89|63716-32-5|N/A|2.48|2.18|2.30|2.32
90|63716-33-6|N/A|1.21|2.41|3.09|2.24
91|63716-34-7|N/A|2.76|2.73|2.62|2.70
92|63716-35-8|N/A|2.14|2.29|2.61|2.34
93|63716-36-9|N/A|2.12|2.07|2.61|2.27
94|63716-37-0|N/A|1.86|2.89|2.95|2.56
95|63716-52-9|3.41|3.49|3.23|4.00|3.57
96|63716-53-0|N/A|3.73|4.04|3.78|3.85
97|63717-17-9|N/A|N/A|4.08|2.52|3.30
98|63717-18-0|3.06|4.32|4.24|4.00|4.19
99|63732-08-1|2.12|2.14|2.31|2.15|2.20
100|63744-49-0|N/A|2.38|2.80|3.03|2.74
101|63815-53-2|3.05|2.98|3.53|3.59|3.37
102|63834-30-0|1.71|1.78|N/A|1.79|1.78
103|63867-07-2|N/A|2.23|2.54|2.27|2.35
104|63869-31-8|4.28|4.30|3.89|4.15|4.12
105|63869-33-0|3.25|3.36|3.36|3.54|3.42
106|63883-13-6|N/A|3.22|3.50|3.20|3.31
107|63883-18-1|3.62|2.23|2.84|3.50|2.86
108|63883-19-2|3.56|3.10|3.16|3.50|3.25
109|63886-55-5|2.80|3.07|3.52|3.86|3.48
110|63886-56-6|2.07|2.04|2.67|1.93|2.21
111|63886-82-8|3.26|3.35|3.28|3.17|3.27
112|63906-39-8|3.10|4.11|3.93|3.75|3.93
113|63907-07-3|1.57|2.44|2.15|3.46|2.68
114|63907-12-0|0.97|2.14|2.14|2.50|2.26
115|63907-15-3|1.99|2.12|2.70|2.12|2.31
117|63919-02-8|N/A|2.23|1.82|1.95|2.00
118|63937-32-6|3.95|2.41|1.79|1.83|2.01
119|63938-21-6|3.84|3.69|2.32|3.32|3.11
120|63938-45-4|1.87|2.12|3.04|2.35|2.50
121|63938-47-6|2.40|2.37|3.11|2.06|2.51
122|63938-48-7|2.61|2.50|2.35|1.94|2.26
124|63956-90-1|N/A|N/A|1.90|1.97|1.94
125|63956-91-2|2.02|2.04|2.93|2.30|2.42
126|63957-56-2|N/A|2.75|1.94|2.81|2.50
127|63990-57-8|N/A|N/A|2.82|2.60|2.71
128|64011-53-6|2.12|2.04|1.26|1.80|1.70
129|64011-70-7|N/A|N/A|2.52|N/A|N/A
130|64036-99-3|N/A|N/A|N/A|5.16|N/A
131|64037-00-9|N/A|N/A|N/A|4.64|N/A
132|64037-28-1|N/A|2.03|2.34|2.52|2.30
133|64037-74-7|2.57|2.32|2.63|2.52|2.49
134|64037-75-8|1.94|1.96|2.14|2.08|2.06
135|64038-52-4|1.66|2.01|1.64|2.06|1.91
136|64047-47-8|1.95|2.13|2.42|2.55|2.36
137|64047-48-9|2.32|2.32|2.06|2.27|2.22
138|64049-26-9|N/A|2.67|2.72|2.57|2.66
139|64050-03-9|N/A|N/A|2.41|2.29|2.35
140|64050-15-3|2.29|1.72|1.74|1.57|1.68
141|64050-59-5|2.90|3.28|3.22|3.36|3.28
142|64050-66-4|4.08|4.20|4.26|4.19|4.22
143|64050-72-2|3.89|3.71|3.42|2.99|3.37
144|64050-87-9|N/A|N/A|2.43|2.54|2.48
145|64057-54-1|N/A|3.21|2.35|3.56|3.04
146|64057-86-9|1.99|1.91|2.00|1.97|1.96
147|64057-88-1|N/A|1.94|2.32|3.09|2.45
148|64057-90-5|N/A|2.33|2.60|2.61|2.51
149|64057-91-6|N/A|2.34|2.46|2.30|2.37
150|64057-98-3|N/A|2.36|2.58|2.61|2.51
151|64058-87-3|2.62|2.65|2.92|3.31|2.96
152|64058-98-6|3.17|3.26|3.69|3.39|3.45
153|64058-99-7|3.80|3.32|3.32|3.35|3.33
154|64059-01-4|3.44|3.11|3.15|3.26|3.17
155|64059-37-6|2.44|2.34|2.26|2.20|2.26
156|64070-13-9|N/A|1.29|1.67|1.62|1.53
157|64257-84-7|3.67|3.76|3.66|3.09|3.50
158|64318-79-2|3.84|3.34|4.01|3.59|3.64
159|6436-04-0|2.47|2.73|3.54|3.80|3.36
160|6436-05-1|3.37|2.99|2.78|3.85|3.21
161|6458-13-5|N/A|2.88|2.24|3.14|2.75
162|6485-91-2|1.39|1.40|2.25|2.13|1.93
163|64951-31-1|N/A|N/A|2.61|3.43|3.02
164|64951-35-5|N/A|N/A|1.86|3.43|2.64
165|64973-73-5|N/A|N/A|2.36|3.43|2.89
166|65-14-5|N/A|N/A|1.83|2.59|2.21
167|65008-94-8|N/A|2.41|2.92|2.74|2.69
168|65009-35-0|3.08|2.99|2.01|2.45|2.48
169|65043-22-3|N/A|2.79|2.13|2.11|2.34
170|65189-78-8|3.56|3.52|3.99|3.45|3.65
171|65216-94-6|N/A|N/A|2.60|2.17|2.39
172|65242-49-1|N/A|N/A|N/A|2.40|N/A
173|65489-04-5|N/A|2.82|2.39|2.67|2.63
174|65489-05-6|N/A|2.49|2.72|2.67|2.62
175|65516-17-8|N/A|2.67|2.86|2.67|2.73
176|6552-19-8|4.97|4.78|4.53|4.24|4.52
177|6554-82-1|4.13|4.19|3.96|5.00|4.38
178|6587-45-7|5.07|4.73|4.69|4.65|4.69
179|66064-11-7|2.23|2.34|1.90|2.35|2.20
180|66332-77-2|2.18|2.19|2.25|2.88|2.44
181|66441-11-0|N/A|2.49|2.73|2.76|2.66
182|66525-27-7|1.83|1.80|2.07|1.86|1.91
183|66571-24-2|N/A|N/A|2.08|2.04|2.06
184|66669-53-2|N/A|0.97|2.34|1.92|1.74
185|66839-97-2|3.93|3.93|3.62|3.96|3.84
186|66934-18-7|2.74|2.59|2.93|2.56|2.70
187|66941-48-8|N/A|2.66|3.15|2.48|2.76
188|66941-53-5|N/A|2.63|4.71|4.36|3.90
189|66941-88-6|N/A|2.80|4.12|4.06|3.66
190|66941-93-3|N/A|2.71|2.74|4.36|3.27
191|6696-47-5|2.01|1.94|3.25|2.33|2.51
192|67050-64-0|N/A|2.39|3.76|4.36|3.50
193|67055-59-8|2.37|2.23|2.79|2.77|2.60
194|67306-03-0|1.93|1.98|2.31|2.51|2.27
195|67329-03-7|4.70|4.49|5.13|3.75|4.46
196|67358-82-1|N/A|2.43|2.62|2.68|2.58
197|67409-24-9|N/A|N/A|N/A|N/A|N/A
198|67542-43-2|N/A|N/A|2.50|3.33|2.91
199|67578-42-1|3.42|3.35|2.61|3.29|3.08
200|67658-42-8|N/A|N/A|3.75|N/A|N/A
201|67704-50-1|N/A|2.36|2.32|2.70|2.46
202|6775-25-3|N/A|2.04|2.14|2.14|2.11
203|6794-94-1|1.40|1.50|N/A|1.71|1.60
204|68099-86-5|N/A|2.53|3.49|3.20|3.07
205|6842-34-8|N/A|2.90|3.34|3.35|3.19
206|6853-79-8|N/A|2.69|3.11|3.31|3.04
207|68690-89-1|2.44|2.31|2.39|2.59|2.43
208|690-49-3|5.14|5.43|5.13|4.80|5.12
209|6946-94-7|1.56|1.70|1.27|1.28|1.42
210|69674-66-4|3.52|3.05|2.49|3.26|2.93
211|6970-59-8|1.43|1.28|1.38|1.40|1.35
212|69788-31-4|N/A|2.87|2.54|2.91|2.77
213|69788-33-6|N/A|2.90|2.43|2.86|2.73
214|69788-34-7|N/A|2.88|2.42|2.61|2.64
215|69788-35-8|N/A|2.84|3.02|2.78|2.88
216|69788-36-9|N/A|2.85|1.48|2.90|2.41
217|69788-41-6|N/A|2.88|3.05|2.84|2.92
218|69788-42-7|N/A|2.85|2.40|2.91|2.72
219|6988-20-1|N/A|2.92|2.40|3.17|2.83
220|69884-15-7|N/A|2.38|2.03|2.85|2.42
221|69915-63-5|N/A|1.85|2.22|3.24|2.44
222|70024-40-7|N/A|2.67|2.20|3.03|2.63
223|7004-95-7|N/A|4.39|4.56|5.01|4.65
224|701-54-2|N/A|1.68|1.73|2.14|1.85
225|70133-85-6|N/A|2.78|2.38|3.42|2.86
226|70356-03-5|N/A|1.40|1.96|1.62|1.66
227|70682-61-0|2.32|N/A|1.10|1.36|1.23
228|70700-29-7|N/A|3.12|2.14|2.44|2.57
229|70701-62-1|N/A|N/A|1.65|2.83|2.24
230|7076-53-1|3.45|3.37|4.20|4.17|3.92
231|7081-53-0|N/A|3.11|3.43|3.51|3.35
232|70833-40-8|N/A|N/A|1.54|2.19|1.87
233|7085-19-0|2.52|2.43|2.52|2.38|2.44
234|70886-60-1|N/A|N/A|1.87|2.52|2.19
235|7089-59-0|N/A|2.68|1.87|1.82|2.12
236|70907-61-8|N/A|2.45|2.55|2.64|2.55
237|71-78-3|3.17|2.93|1.66|2.96|2.52
238|71280-74-5|N/A|3.27|2.38|2.31|2.65
239|71292-59-6|N/A|2.99|2.67|3.44|3.03
240|71363-61-6|2.55|2.48|2.38|2.77|2.54
241|7143-67-1|N/A|1.41|2.42|2.44|2.09
242|71500-37-3|2.15|1.92|1.74|1.43|1.70
243|71548-68-0|1.63|2.40|2.36|2.22|2.33
244|71675-87-1|N/A|1.67|1.97|2.15|1.93
245|71821-17-5|N/A|2.64|2.23|2.50|2.46
246|72051-45-7|N/A|2.53|2.73|2.50|2.59
247|721-26-6|2.18|N/A|1.68|2.36|2.02
248|72221-66-0|2.61|2.53|2.88|2.49|2.63
249|72322-15-7|N/A|N/A|1.50|2.65|2.07
250|72353-29-8|2.17|2.18|N/A|2.29|2.24
