Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
1|25724-11-2|1.70|2.06|1.91|1.90|1.95
2|25756-29-0|1.96|2.15|2.81|2.39|2.45
3|25841-37-6|1.08|1.15|1.17|1.00|1.11
4|25841-41-2|N/A|N/A|0.98|N/A|N/A
5|2589-01-7|2.25|2.33|2.85|2.06|2.41
6|2589-15-3|2.27|2.57|2.80|2.92|2.76
7|2591-57-3|4.99|4.73|4.46|4.32|4.51
8|2591-74-4|2.87|3.93|3.15|3.93|3.67
9|25923-97-1|4.73|4.29|3.86|4.49|4.21
10|2597-09-3|N/A|2.94|3.08|2.71|2.91
11|26129-32-8|2.39|2.28|1.73|2.76|2.26
12|26130-15-4|2.10|2.02|2.04|2.42|2.16
13|26501-80-4|N/A|3.58|3.40|4.70|3.89
14|2653-39-6|2.25|N/A|1.67|1.88|1.78
15|26605-69-6|2.39|2.39|2.70|1.95|2.35
16|26662-09-9|4.89|4.89|5.27|4.75|4.97
17|2667-49-4|3.23|3.21|2.82|3.01|3.01
18|2667-52-9|4.78|4.90|4.98|5.21|5.03
19|26685-57-4|2.64|2.05|2.62|2.34|2.34
20|26735-66-0|N/A|N/A|2.97|4.52|3.75
21|26818-53-1|4.59|3.97|2.61|3.13|3.24
22|26859-72-3|3.13|3.29|4.18|3.62|3.70
23|2703-37-9|3.42|3.52|4.47|3.89|3.96
24|27097-43-4|3.15|3.35|2.93|3.56|3.28
25|27097-44-5|N/A|3.31|3.30|3.01|3.21
26|27097-50-3|3.83|3.52|3.29|3.39|3.40
27|27114-11-0|N/A|3.06|2.91|2.94|2.97
28|2720-18-5|3.71|3.85|4.13|3.30|3.76
29|2720-19-6|3.66|3.41|3.29|3.32|3.34
30|27205-24-9|1.65|2.06|1.53|2.02|1.87
31|2726-03-6|N/A|3.05|2.94|2.56|2.85
32|27312-93-2|N/A|3.74|2.32|4.42|3.49
33|27318-87-2|2.04|2.05|1.51|1.95|1.84
34|27442-58-6|2.62|2.69|3.03|3.58|3.10
35|27451-36-1|2.69|2.07|1.59|2.45|2.04
36|2752-81-0|N/A|2.56|2.59|3.50|2.89
37|27591-69-1|N/A|N/A|3.02|2.43|2.72
38|27684-90-8|2.93|2.87|2.90|2.76|2.85
39|27684-92-0|2.65|2.68|2.63|2.60|2.64
40|27704-46-7|3.53|3.23|2.74|3.46|3.14
41|27704-53-6|4.12|3.99|3.39|3.94|3.77
42|27778-78-5|2.77|2.77|2.67|2.60|2.68
43|27778-80-9|2.80|2.68|2.68|2.62|2.66
44|27778-82-1|2.92|2.80|2.81|2.77|2.79
45|27778-84-3|2.73|2.67|2.57|2.58|2.60
46|27778-86-5|2.60|2.61|2.65|2.66|2.64
47|27778-88-7|2.47|2.53|2.71|2.70|2.65
48|27891-14-1|N/A|2.44|2.68|2.58|2.57
49|2830-87-7|N/A|2.75|N/A|3.88|3.32
50|28508-28-3|2.28|2.40|2.30|2.41|2.37
51|28606-03-3|1.75|1.79|2.28|1.70|1.92
52|28610-84-6|N/A|2.30|2.14|2.38|2.27
53|2872-96-0|2.95|2.89|2.65|3.32|2.95
54|28743-45-5|N/A|N/A|2.89|2.59|2.74
55|28808-62-0|2.93|3.64|3.97|3.12|3.58
56|28968-05-0|2.93|2.94|2.92|3.18|3.02
57|2898-11-5|2.48|2.51|2.42|2.57|2.50
58|28998-47-2|3.68|3.03|3.33|3.20|3.18
59|28998-48-3|2.76|2.99|3.26|3.24|3.16
60|28998-50-7|2.80|2.81|2.58|2.93|2.77
61|2901-66-8|2.94|3.14|3.08|3.14|3.12
62|29075-61-4|N/A|2.50|2.94|2.87|2.77
63|29122-60-9|2.86|2.58|2.56|2.60|2.58
64|29128-69-6|N/A|2.82|2.70|3.09|2.87
65|2917-19-3|N/A|2.61|2.50|2.82|2.64
66|2917-21-7|4.11|4.15|4.20|4.37|4.24
67|29171-77-5|3.13|2.90|3.08|2.52|2.83
68|29181-23-5|N/A|2.17|2.42|2.32|2.30
69|29670-17-5|N/A|2.45|1.30|2.28|2.01
70|29730-81-2|N/A|2.15|2.65|2.09|2.30
71|29766-64-1|N/A|2.43|2.43|2.47|2.44
72|2979-26-2|2.25|1.98|1.51|1.83|1.77
73|29809-48-1|2.80|3.27|3.01|3.80|3.36
74|2984-64-7|4.94|4.55|4.10|3.86|4.17
75|2984-65-8|3.42|3.57|3.10|3.96|3.55
76|2984-66-9|3.21|3.15|3.26|3.60|3.34
77|2984-68-1|3.16|3.34|3.31|3.85|3.50
78|2984-70-5|3.41|3.51|3.44|3.77|3.57
79|29868-97-1|N/A|2.65|2.31|2.70|2.55
80|29886-96-2|N/A|2.28|2.30|2.70|2.43
81|29918-57-8|N/A|3.23|1.25|2.99|2.49
82|30007-14-8|N/A|2.21|2.55|2.65|2.47
83|30007-39-7|N/A|2.33|2.59|2.87|2.60
84|3001-63-6|N/A|2.56|3.67|3.14|3.12
85|30087-33-3|2.57|2.86|3.19|3.49|3.18
86|302-34-1|N/A|2.37|3.61|2.92|2.97
87|3021-02-1|N/A|N/A|2.78|2.39|2.59
88|30238-40-5|2.82|2.37|2.42|2.28|2.36
89|30238-41-6|2.55|2.38|2.58|2.37|2.44
90|30392-41-7|N/A|2.22|1.28|1.38|1.63
91|3048-76-8|N/A|1.61|3.42|2.55|2.53
92|30560-22-6|N/A|N/A|3.82|2.96|3.39
93|30560-26-0|N/A|N/A|2.02|4.39|3.21
94|30560-27-1|N/A|N/A|2.35|4.00|3.17
95|30560-28-2|N/A|N/A|2.14|4.00|3.07
96|30560-29-3|N/A|N/A|3.19|4.75|3.97
97|30560-33-9|N/A|N/A|3.82|4.15|3.99
98|30560-37-3|N/A|N/A|1.78|4.34|3.06
99|30699-99-1|N/A|N/A|2.70|N/A|N/A
100|30725-71-4|3.61|3.66|1.93|2.44|2.68
101|30764-80-8|N/A|N/A|2.09|2.32|2.21
102|30817-43-7|N/A|3.00|2.35|2.62|2.65
103|3099-88-5|3.78|3.69|3.51|3.68|3.63
104|3111-71-5|N/A|2.92|2.89|3.07|2.96
105|31232-27-6|N/A|3.05|2.86|3.25|3.05
106|31328-28-6|N/A|N/A|N/A|N/A|N/A
107|31642-65-6|N/A|2.70|2.72|2.89|2.77
108|31652-69-4|4.12|4.03|3.15|3.15|3.44
109|3174-67-2|0.72|0.98|1.22|1.19|1.13
110|31802-16-1|2.70|2.71|2.51|2.86|2.69
111|31848-02-9|N/A|2.42|2.17|2.24|2.28
112|3186-23-0|2.60|2.96|3.16|2.69|2.94
113|3188-57-6|1.73|2.33|1.61|2.30|2.08
114|3194-36-3|N/A|N/A|2.22|2.52|2.37
115|3196-50-7|N/A|2.75|2.96|2.41|2.70
116|32033-21-9|2.87|2.78|2.99|3.13|2.97
117|3212-26-8|3.43|3.85|4.52|5.34|4.57
118|32179-45-6|N/A|N/A|2.47|2.34|2.40
119|32358-07-9|2.83|2.81|N/A|2.68|2.74
120|32358-09-1|N/A|3.33|2.78|2.99|3.03
121|3239-63-2|3.07|3.36|3.93|3.79|3.69
122|32500-19-9|N/A|1.98|2.35|2.14|2.16
123|3254-62-4|3.83|3.98|4.65|4.62|4.42
124|32654-41-4|N/A|1.22|N/A|2.52|1.87
125|32744-43-7|5.06|5.00|2.84|2.55|3.46
126|32773-59-4|N/A|2.61|2.88|2.37|2.62
127|329-56-6|N/A|2.79|2.43|2.51|2.58
128|33060-84-3|N/A|N/A|N/A|2.89|N/A
129|3309-67-9|3.70|4.18|3.19|4.31|3.90
130|3309-78-2|4.06|3.82|3.00|2.50|3.11
131|33156-84-2|N/A|3.33|2.71|3.07|3.04
132|33210-37-6|2.86|2.85|2.94|3.22|3.00
133|33210-39-8|3.73|3.20|3.00|3.17|3.12
134|33210-40-1|2.92|3.14|3.39|3.37|3.30
135|33210-42-3|3.47|3.13|3.10|3.22|3.15
136|33210-43-4|3.45|3.18|3.40|3.29|3.29
137|33210-44-5|3.04|3.05|3.05|3.02|3.04
138|33210-47-8|2.96|2.95|2.71|2.56|2.74
139|33210-49-0|3.23|2.93|2.77|3.17|2.95
140|33210-54-7|2.79|2.81|2.68|3.24|2.91
141|33210-59-2|2.56|2.59|2.89|2.63|2.70
142|33210-62-7|2.45|2.40|2.26|2.53|2.39
143|33213-28-4|N/A|2.11|1.94|1.92|1.99
144|33213-82-0|2.65|2.67|2.83|2.88|2.80
145|33232-85-8|2.65|2.82|3.75|3.27|3.28
146|33232-87-0|3.38|3.36|3.36|3.14|3.29
147|33232-88-1|5.46|5.37|4.50|2.73|4.20
148|33235-81-3|2.15|2.40|2.73|2.78|2.64
149|33235-84-6|2.46|2.46|2.63|2.67|2.59
150|33235-85-7|2.66|2.73|2.53|2.80|2.69
151|33235-90-4|2.85|2.76|2.56|2.91|2.74
152|33235-92-6|2.37|2.36|2.30|2.38|2.35
153|33235-96-0|2.89|2.85|3.04|2.52|2.80
154|33235-97-1|2.57|2.64|2.61|2.62|2.62
155|33236-00-9|2.90|2.75|2.55|2.89|2.73
156|33236-02-1|2.45|2.59|2.96|2.92|2.82
157|33236-04-3|3.10|2.79|2.82|2.95|2.86
158|33236-05-4|3.43|3.11|3.18|3.20|3.16
159|33236-06-5|2.96|2.87|2.89|3.39|3.05
160|33236-07-6|3.07|2.91|2.87|3.01|2.93
161|33236-08-7|3.12|3.05|3.06|2.92|3.01
162|33236-09-8|2.55|2.64|2.87|3.32|2.94
163|33236-10-1|3.73|2.86|3.18|2.90|2.98
164|33236-11-2|2.13|2.17|2.97|2.49|2.55
165|33236-13-4|2.52|2.64|2.58|2.81|2.68
166|33236-18-9|2.34|2.51|2.36|2.54|2.47
167|33236-21-4|2.79|2.62|2.32|2.57|2.50
168|33267-37-7|5.54|5.36|4.36|4.46|4.73
169|33267-71-9|3.17|3.08|3.20|3.29|3.19
170|33353-01-4|N/A|N/A|3.66|2.52|3.09
171|33368-94-4|N/A|N/A|N/A|2.12|N/A
172|33400-47-4|N/A|N/A|3.02|3.43|3.23
173|3344-11-4|N/A|N/A|N/A|3.84|N/A
174|3344-14-7|2.94|3.13|3.29|3.91|3.44
175|33446-90-1|1.73|1.72|2.22|1.89|1.94
176|33484-49-0|N/A|2.19|2.36|2.29|2.28
177|33484-50-3|N/A|2.29|2.40|2.29|2.33
178|33484-51-4|N/A|2.17|2.36|2.29|2.27
179|33499-05-7|N/A|N/A|2.13|N/A|N/A
180|33499-10-4|2.05|2.22|2.87|2.56|2.55
181|33499-11-5|2.00|2.15|2.41|2.56|2.37
182|33499-12-6|2.32|2.57|2.49|2.56|2.54
183|33499-13-7|2.31|2.39|2.00|2.57|2.32
184|33499-14-8|N/A|2.21|2.69|2.45|2.45
185|3356-57-8|4.62|3.76|N/A|2.52|3.14
186|33857-23-7|2.65|2.84|2.74|3.03|2.87
187|33878-52-3|2.12|2.28|2.78|2.80|2.62
188|339-65-1|4.11|3.85|1.82|2.31|2.66
189|34036-80-1|N/A|N/A|1.73|2.13|1.93
190|34067-03-3|2.98|3.46|3.89|3.56|3.64
191|3423-28-7|N/A|2.08|2.15|1.76|2.00
192|34314-31-3|N/A|2.37|2.28|3.12|2.59
193|3443-15-0|N/A|2.95|1.41|N/A|2.18
194|3445-42-9|1.20|1.34|2.20|1.92|1.82
195|3447-87-8|4.75|4.06|2.07|3.60|3.24
196|34580-63-7|N/A|2.73|2.61|2.11|2.48
197|34580-66-0|N/A|N/A|3.16|2.93|3.04
198|34580-68-2|N/A|1.73|2.81|2.61|2.39
199|34580-69-3|N/A|4.06|2.03|2.57|2.89
200|34580-70-6|N/A|4.19|1.75|2.61|2.85
201|34580-72-8|N/A|1.72|1.99|2.61|2.11
202|34580-75-1|N/A|2.26|2.31|2.60|2.39
203|34643-09-9|2.03|2.10|2.83|2.45|2.46
204|34643-12-4|2.48|2.49|2.62|2.30|2.47
205|34691-31-1|N/A|2.36|2.58|2.33|2.42
206|34758-84-4|N/A|2.81|2.46|2.67|2.64
207|34769-67-0|2.68|2.94|1.87|2.65|2.49
208|3478-44-2|N/A|1.89|1.63|2.13|1.89
209|34790-06-2|N/A|2.31|2.37|2.37|2.35
210|34839-12-8|N/A|3.58|3.21|2.01|2.93
211|34887-26-8|N/A|2.54|2.67|2.15|2.45
212|3489-84-7|2.23|2.06|1.84|1.84|1.91
213|34920-64-4|N/A|N/A|3.07|2.09|2.58
214|34935-16-5|N/A|1.84|2.48|1.92|2.08
215|35092-89-8|N/A|2.20|2.31|1.87|2.12
216|35108-88-4|N/A|2.15|1.74|2.48|2.12
217|3513-93-7|2.38|2.62|2.24|2.83|2.56
218|35170-28-6|N/A|1.93|1.98|1.62|1.85
219|35384-89-5|2.69|2.66|2.56|2.61|2.61
220|354-15-4|1.34|1.60|1.66|1.52|1.59
221|35425-83-3|N/A|N/A|2.50|2.40|2.45
222|35461-10-0|N/A|4.89|3.34|3.30|3.84
223|35607-13-7|N/A|2.38|2.39|2.21|2.32
224|3563-52-8|4.13|4.11|4.39|4.21|4.24
225|3566-09-4|N/A|2.55|3.18|N/A|2.87
226|3567-76-8|N/A|2.95|2.07|N/A|2.51
227|3568-51-2|4.75|4.53|4.29|4.39|4.40
228|35691-25-9|4.35|4.24|3.98|3.64|3.95
229|357-08-4|N/A|2.99|2.69|2.79|2.82
230|35712-88-0|2.29|2.31|2.61|2.47|2.46
231|3572-55-2|4.39|4.16|3.50|4.19|3.95
232|3576-88-3|N/A|N/A|2.58|2.16|2.37
233|35782-82-2|N/A|N/A|2.26|2.41|2.33
234|35793-87-4|N/A|2.96|2.24|2.22|2.47
235|3581-11-1|2.00|2.69|2.68|3.18|2.85
236|3583-47-9|2.30|2.74|2.25|2.36|2.45
237|359-83-1|2.41|2.54|2.74|3.30|2.86
238|35944-83-3|4.03|3.75|3.16|3.47|3.46
239|36011-19-5|4.74|4.80|3.84|3.52|4.05
240|36117-76-7|N/A|4.17|4.06|3.21|3.81
241|361366-16-7|N/A|2.59|3.34|2.27|2.73
242|36175-10-7|N/A|1.73|2.70|2.24|2.22
243|3626-56-0|3.21|N/A|1.66|2.17|1.91
244|3641-49-4|1.65|1.83|1.80|1.78|1.81
245|3641-50-7|1.68|1.68|1.98|1.77|1.81
246|36518-74-8|2.86|2.40|3.12|2.43|2.65
247|365400-11-9|N/A|2.97|2.61|2.74|2.77
248|36556-75-9|N/A|2.59|2.27|2.53|2.46
249|3659-04-9|2.43|3.10|3.38|2.60|3.03
250|36597-90-7|2.23|2.24|2.37|2.87|2.49
