Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
1|154619-64-4|N/A|3.41|3.72|4.34|3.83
2|154619-66-6|N/A|3.70|3.68|4.30|3.89
3|15536-01-3|5.21|5.04|4.84|4.70|4.86
4|157173-60-9|1.95|2.61|3.52|2.92|3.02
5|15763-48-1|N/A|2.17|1.66|3.42|2.42
6|15863-65-7|3.84|3.80|3.25|4.01|3.68
7|15876-67-2|N/A|N/A|2.18|3.03|2.61
8|158792-23-5|N/A|3.19|1.92|2.88|2.66
9|158836-71-6|3.02|3.19|N/A|3.97|3.58
10|159264-96-7|2.09|2.33|2.43|2.36|2.37
11|1593-27-7|4.08|4.06|3.67|3.69|3.81
12|161193-03-9|1.92|1.68|1.65|1.46|1.60
13|1631-52-3|N/A|2.09|2.00|2.02|2.04
14|16327-90-5|N/A|2.55|2.04|2.06|2.22
15|16378-22-6|N/A|2.60|3.09|3.09|2.93
16|16398-39-3|N/A|3.11|3.34|2.94|3.13
17|1647-12-7|N/A|2.15|2.15|2.00|2.10
18|16500-53-1|N/A|N/A|2.69|3.20|2.94
19|16537-51-2|4.54|4.32|3.82|4.01|4.05
20|16537-52-3|3.68|3.92|4.50|4.29|4.24
21|16588-02-6|1.76|1.75|2.30|2.70|2.25
22|16646-42-7|1.82|1.90|1.77|1.66|1.77
23|16652-76-9|N/A|2.12|1.75|1.68|1.85
24|1668-99-1|3.09|2.93|2.55|2.82|2.77
25|16726-46-8|N/A|2.57|3.07|2.67|2.77
26|1674-62-0|N/A|1.61|1.56|3.09|2.09
27|16752-54-8|3.24|2.96|3.01|3.29|3.09
28|16780-88-4|2.92|3.17|3.28|3.33|3.26
29|16801-19-7|1.77|1.85|1.49|1.73|1.69
30|16883-45-7|N/A|N/A|N/A|1.72|N/A
31|1690-33-1|N/A|N/A|3.15|N/A|N/A
32|17074-42-9|N/A|2.03|2.46|2.52|2.34
33|17074-44-1|N/A|1.79|1.95|2.14|1.96
34|1708-39-0|1.76|1.91|1.54|2.23|1.89
35|17088-72-1|N/A|3.10|1.54|2.85|2.50
36|1713-97-9|4.08|3.76|3.74|3.55|3.68
37|1713-98-0|3.60|3.57|4.61|3.71|3.96
38|1714-03-0|3.88|3.98|N/A|3.61|3.80
39|17230-87-4|N/A|3.61|3.16|3.48|3.42
40|17291-84-8|N/A|N/A|2.39|2.52|2.45
41|17291-89-3|N/A|N/A|2.31|2.52|2.41
42|17364-40-8|2.52|N/A|2.35|2.47|2.41
43|17364-41-9|2.45|2.43|2.44|2.21|2.36
44|1740-11-0|4.64|4.57|4.55|4.60|4.57
45|1740-15-4|2.57|2.56|2.32|2.40|2.42
46|1741-11-3|3.39|3.23|3.62|3.46|3.43
47|17433-39-5|N/A|N/A|2.02|2.39|2.21
48|17455-23-1|3.79|3.57|3.41|2.56|3.18
49|17471-82-8|N/A|N/A|2.30|3.51|2.90
50|17564-81-7|N/A|3.03|2.28|2.85|2.72
51|17564-84-0|N/A|1.91|2.41|2.48|2.27
52|17578-44-8|N/A|3.10|2.02|2.20|2.44
53|17581-48-5|2.71|3.54|2.28|2.65|2.82
54|176972-62-6|N/A|2.58|1.82|2.47|2.29
55|17702-78-2|3.65|3.68|3.65|3.43|3.59
56|17702-79-3|3.59|3.66|3.48|3.43|3.52
57|17730-82-4|N/A|2.13|2.43|2.72|2.43
58|17751-68-7|N/A|2.24|2.56|3.03|2.61
59|17751-69-8|N/A|2.20|2.66|3.03|2.63
60|17751-70-1|N/A|2.13|3.41|3.03|2.86
61|17751-71-2|N/A|2.12|3.17|3.03|2.78
62|17751-72-3|N/A|2.10|2.53|3.03|2.56
63|17751-73-4|N/A|2.12|2.71|3.03|2.62
64|17751-74-5|N/A|2.21|2.48|3.03|2.57
65|17751-75-6|N/A|N/A|2.18|3.03|2.61
66|17751-76-7|N/A|2.14|1.92|3.03|2.36
67|17751-77-8|N/A|2.20|1.95|3.03|2.40
68|17751-78-9|N/A|2.20|2.65|3.03|2.63
69|17773-10-3|N/A|N/A|1.95|1.93|1.94
70|17810-51-4|N/A|2.15|2.98|3.03|2.72
71|17810-52-5|N/A|2.25|2.67|3.03|2.65
72|17810-53-6|N/A|2.20|3.40|3.03|2.88
73|17865-32-6|N/A|1.46|2.28|1.38|1.71
74|17902-23-7|2.33|2.30|2.86|2.37|2.51
75|1795-58-0|3.44|3.45|3.14|3.50|3.36
76|1798-49-8|N/A|2.80|2.36|2.58|2.58
77|18171-19-2|N/A|1.44|1.27|1.80|1.51
78|18188-17-5|N/A|2.88|2.99|3.18|3.02
79|18262-71-0|N/A|N/A|2.92|2.30|2.61
80|18278-44-9|N/A|N/A|N/A|2.04|N/A
81|18300-07-7|4.98|4.91|4.86|4.04|4.61
82|18300-10-2|5.24|4.62|4.98|4.25|4.62
83|1845-38-1|1.57|1.63|1.67|1.74|1.68
84|18466-11-0|3.98|3.84|3.40|4.16|3.80
85|18470-07-0|3.05|3.10|2.68|2.91|2.90
86|18470-09-2|2.57|2.58|2.69|2.89|2.72
87|18470-10-5|3.05|3.11|2.19|2.75|2.68
88|18493-21-5|N/A|2.49|3.19|2.97|2.88
89|18596-51-5|3.49|3.71|3.70|3.33|3.58
90|18596-67-3|3.66|3.70|N/A|3.31|3.50
91|1867-72-7|N/A|2.18|2.76|2.42|2.45
92|18705-22-1|2.82|3.03|2.88|3.41|3.11
93|18750-05-5|0.79|1.54|1.85|1.19|1.52
94|18791-02-1|2.32|2.44|2.43|2.72|2.53
95|18818-61-6|N/A|2.10|1.88|1.95|1.98
96|1885-98-9|5.08|4.18|3.24|2.90|3.44
97|1890-47-7|2.89|2.83|2.08|3.46|2.79
98|18979-65-2|2.21|1.96|1.93|1.90|1.93
99|1899-36-1|N/A|2.34|2.26|2.16|2.25
100|18995-99-8|N/A|1.88|1.89|2.14|1.97
101|19032-53-2|N/A|2.97|3.26|2.62|2.95
102|19072-57-2|N/A|N/A|2.11|2.73|2.42
103|19089-24-8|N/A|2.17|1.87|3.43|2.49
104|19095-88-6|2.52|2.43|2.52|2.38|2.44
105|19133-14-3|3.58|3.65|3.74|3.94|3.77
106|19133-28-9|5.16|4.46|4.22|3.53|4.07
107|1929-87-9|N/A|2.37|2.00|2.11|2.16
108|19376-15-9|2.36|2.35|1.61|1.94|1.97
109|1942-78-5|4.84|3.77|3.68|4.05|3.84
110|1942-80-9|3.50|3.76|4.55|4.14|4.15
111|19433-82-0|2.03|2.20|1.92|2.67|2.26
112|19444-84-9|N/A|0.83|1.01|1.43|1.09
113|19457-00-2|2.09|2.63|2.36|2.82|2.61
114|19525-20-3|1.99|N/A|2.90|2.15|2.52
115|19721-74-5|3.02|3.20|3.19|2.96|3.12
116|19962-50-6|3.00|3.00|1.96|1.87|2.27
117|19974-69-7|N/A|2.73|1.93|2.17|2.28
118|20064-38-4|N/A|N/A|2.57|2.05|2.31
119|20123-68-6|N/A|2.13|2.71|3.02|2.62
120|2018-45-3|1.22|1.21|1.57|1.55|1.44
121|2019-05-8|N/A|2.28|2.40|2.43|2.37
122|20190-95-8|N/A|N/A|1.33|N/A|N/A
123|20231-45-2|1.73|1.77|2.15|2.82|2.25
124|20253-72-9|N/A|N/A|3.87|1.82|2.85
125|2033-94-5|2.38|1.70|2.53|2.86|2.37
126|20344-15-4|N/A|3.31|2.57|2.42|2.76
127|20395-17-9|5.33|4.59|4.85|4.25|4.56
128|20404-97-1|N/A|N/A|2.55|2.54|2.55
129|20424-00-4|N/A|2.76|2.67|2.45|2.63
130|20541-83-7|N/A|2.93|2.33|2.22|2.49
131|20723-84-6|N/A|3.95|3.96|2.67|3.53
132|20724-13-4|N/A|6.09|2.58|2.73|3.80
133|20724-76-9|N/A|2.73|2.61|2.08|2.47
134|20757-80-6|N/A|3.99|4.99|3.17|4.05
135|2079-54-1|N/A|2.52|2.44|3.04|2.67
136|2126-84-3|N/A|3.20|3.35|2.81|3.12
137|21269-98-7|3.01|3.01|2.90|3.05|2.99
138|21269-99-8|3.01|3.02|2.61|3.05|2.89
139|21270-00-8|3.10|3.09|3.10|3.14|3.11
140|21270-01-9|3.07|3.07|2.87|3.03|2.99
141|21270-02-0|3.14|3.14|3.16|3.15|3.15
142|21270-03-1|3.18|3.19|3.05|3.15|3.13
143|21270-04-2|3.10|3.10|3.09|3.13|3.10
144|21270-05-3|3.22|3.22|3.19|3.19|3.20
145|21270-06-4|3.17|2.74|3.17|3.20|3.04
146|21270-07-5|3.20|3.20|3.11|3.20|3.17
147|21270-08-6|3.17|3.17|3.21|3.21|3.19
148|21270-09-7|3.11|3.11|3.17|3.17|3.15
149|21270-10-0|3.13|3.13|3.13|3.15|3.14
150|21270-11-1|3.18|3.18|3.16|3.16|3.17
151|21270-12-2|3.18|3.18|3.32|3.17|3.22
152|21270-13-3|3.15|3.15|3.20|3.19|3.18
153|21270-14-4|3.17|3.17|3.22|3.18|3.19
154|21270-15-5|3.20|3.20|3.21|3.17|3.19
155|21270-16-6|3.20|3.20|3.14|3.19|3.17
156|21270-17-7|3.20|3.20|3.34|3.17|3.24
157|21270-19-9|N/A|2.14|2.51|3.03|2.56
158|21270-20-2|N/A|2.14|2.41|3.03|2.53
159|21270-21-3|N/A|2.26|2.30|3.03|2.53
160|21270-24-6|N/A|2.17|2.91|3.03|2.70
161|21270-25-7|N/A|2.16|2.18|3.03|2.46
162|21270-33-7|N/A|2.20|2.51|3.03|2.58
163|21327-31-1|4.51|4.30|4.53|3.94|4.26
164|21395-07-3|3.07|3.07|2.89|3.03|3.00
165|21410-51-5|3.89|4.46|3.77|3.50|3.91
166|21452-14-2|N/A|N/A|2.19|2.52|2.35
167|21491-20-3|3.12|3.06|3.10|2.92|3.03
168|21492-45-5|N/A|2.55|3.02|3.12|2.90
169|21531-91-9|N/A|1.38|1.59|1.66|1.54
170|21535-47-7|2.46|2.46|2.21|2.74|2.47
171|21554-20-1|N/A|2.26|2.83|1.96|2.35
172|21564-60-3|3.21|2.92|2.86|2.75|2.84
173|21564-62-5|2.77|2.85|2.53|2.60|2.66
174|21673-83-6|N/A|N/A|3.58|2.52|3.05
175|21709-39-7|N/A|N/A|2.83|2.52|2.68
176|21898-19-1|N/A|2.53|2.69|2.37|2.53
177|22042-59-7|3.02|2.89|2.59|2.49|2.66
178|22059-60-5|3.01|3.08|3.07|3.06|3.07
179|22082-34-4|3.10|3.63|3.62|3.96|3.74
180|22174-70-5|N/A|1.58|1.37|1.13|1.36
181|22204-88-2|3.06|2.79|2.65|3.01|2.82
182|22212-93-7|3.31|3.26|3.33|3.48|3.35
183|22235-81-0|N/A|2.76|2.17|2.89|2.60
184|22243-91-0|4.70|4.41|3.21|4.18|3.93
185|22316-71-8|N/A|1.88|2.84|3.43|2.72
186|2240-14-4|3.41|3.05|2.36|2.92|2.78
187|22609-73-0|N/A|3.15|3.34|2.47|2.99
188|22683-30-3|5.42|N/A|1.95|2.19|2.07
189|22683-78-9|3.00|2.55|1.79|2.62|2.32
190|2269-06-9|2.81|6.78|3.42|2.90|4.36
191|22730-89-8|N/A|N/A|2.15|2.08|2.11
192|22781-24-4|N/A|2.59|3.24|3.97|3.27
193|22787-53-7|4.93|5.00|4.88|4.85|4.91
194|22787-58-2|1.64|4.54|4.51|4.90|4.65
195|22791-19-1|N/A|2.56|3.44|3.10|3.03
196|22791-22-6|N/A|2.89|1.91|2.66|2.49
197|22850-19-7|5.45|3.95|2.00|3.00|2.98
198|22855-57-8|2.16|2.12|2.85|2.77|2.58
199|22961-83-7|N/A|2.24|2.89|3.41|2.85
200|23093-74-5|N/A|2.19|2.49|3.46|2.71
201|23093-93-8|2.42|2.46|2.37|2.47|2.44
202|2313-91-9|N/A|2.76|2.21|2.44|2.47
203|23158-25-0|2.71|2.56|2.41|2.80|2.59
204|23205-22-3|N/A|2.27|2.85|3.42|2.85
205|23205-24-5|N/A|2.37|2.85|2.70|2.64
206|2324-94-9|N/A|2.60|3.37|2.83|2.93
207|23257-58-1|N/A|2.78|2.85|2.96|2.87
208|23424-47-7|1.48|1.94|2.13|2.04|2.04
209|23433-04-7|N/A|1.28|1.47|1.72|1.49
210|2346-99-8|3.30|3.26|2.93|2.92|3.04
211|23485-79-2|3.46|3.57|3.75|3.61|3.64
212|23504-07-6|N/A|3.36|2.45|2.98|2.93
213|23510-39-6|2.14|2.05|2.77|1.78|2.20
214|2356-53-8|N/A|1.43|0.91|1.28|1.21
215|23793-35-3|N/A|1.26|1.76|2.97|1.99
216|23915-26-6|2.96|3.41|3.68|3.62|3.57
217|24017-17-2|4.24|4.15|4.11|4.20|4.15
218|24017-18-3|3.97|4.08|4.21|4.20|4.16
219|24017-20-7|4.65|4.35|3.94|4.54|4.28
220|24017-24-1|4.37|4.38|4.25|4.29|4.31
221|24033-18-9|2.96|2.35|3.52|3.30|3.06
222|24050-58-6|N/A|2.64|1.99|2.27|2.30
223|24168-96-5|N/A|2.31|2.36|2.41|2.36
224|2421-07-0|2.11|2.25|2.28|2.19|2.24
225|2425-19-6|3.37|3.60|4.91|4.40|4.30
226|24268-87-9|N/A|1.98|2.15|2.56|2.23
227|24268-89-1|N/A|1.97|2.13|2.50|2.20
228|24441-47-2|2.92|3.45|3.36|3.61|3.47
229|24441-57-4|4.19|4.17|3.92|3.61|3.90
230|2455-45-0|N/A|3.60|2.53|3.92|3.35
231|24632-63-1|N/A|2.46|3.03|3.15|2.88
232|24645-14-5|N/A|2.98|2.76|2.89|2.88
233|24676-80-0|N/A|1.97|2.40|1.92|2.10
234|2470-73-7|3.03|2.88|3.05|3.06|3.00
235|24771-52-6|2.11|2.07|2.62|2.70|2.46
236|24789-78-4|N/A|2.25|2.15|2.75|2.38
237|24838-84-4|3.73|3.64|3.42|4.12|3.73
238|24902-02-1|1.48|1.95|2.62|2.59|2.39
239|2497-78-1|2.57|2.69|3.32|2.11|2.71
240|2511-12-8|4.56|4.49|3.98|4.00|4.15
241|2511-15-1|4.59|4.83|4.37|3.89|4.36
242|25136-55-4|N/A|1.52|1.53|1.62|1.55
243|25237-06-3|2.82|3.01|3.01|2.78|2.93
244|25331-92-4|3.14|3.19|4.39|3.05|3.54
245|25476-46-4|2.61|2.68|2.90|3.59|3.06
246|25537-46-6|3.76|3.78|3.22|4.25|3.75
247|25567-67-3|N/A|2.61|2.18|2.80|2.53
248|25646-22-4|4.07|3.88|3.67|3.61|3.72
249|25646-24-6|3.50|3.59|4.30|3.65|3.85
250|25646-77-9|N/A|2.55|2.11|2.64|2.44
