Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
214|628-39-7|N/A|N/A|N/A|N/A|N/A
1|60840-87-1|N/A|N/A|2.84|1.99|2.42
3|609-15-4|N/A|2.37|2.12|1.99|2.16
4|609-20-1|2.40|2.28|2.51|2.53|2.44
5|609-66-5|2.10|2.11|2.20|2.30|2.20
6|609-99-4|2.42|2.51|2.79|3.77|3.02
7|6090-15-9|N/A|1.57|1.59|1.70|1.62
8|6091-44-7|2.33|2.27|2.09|2.16|2.17
9|6092-18-8|1.61|1.72|2.39|2.75|2.29
10|61-01-8|2.63|2.62|2.77|2.97|2.79
11|61-25-6|3.02|3.00|2.12|3.25|2.79
12|61-31-4|2.27|2.09|2.08|1.96|2.04
13|61-33-6|1.62|1.71|2.64|1.88|2.08
14|61-54-1|N/A|2.21|2.11|2.69|2.34
15|61-56-3|N/A|2.52|3.19|2.80|2.84
16|61-57-4|2.38|2.36|2.35|2.57|2.43
17|61-68-7|2.51|2.45|3.18|3.42|3.02
18|61-73-4|N/A|N/A|3.01|N/A|N/A
19|61-76-7|2.68|2.75|2.23|2.71|2.56
20|61-80-3|2.33|2.46|2.51|2.48|2.48
21|61-82-5|1.88|2.09|1.52|2.05|1.89
22|61-90-5|N/A|2.06|1.67|2.08|1.94
23|610-39-9|2.35|2.42|1.76|2.90|2.36
24|61010-04-6|N/A|N/A|2.38|1.97|2.17
25|61019-78-1|2.20|2.19|2.24|2.35|2.26
26|6104-58-1|N/A|N/A|1.89|3.00|2.45
27|6106-04-3|N/A|1.53|1.51|1.80|1.61
28|6106-46-3|N/A|2.74|2.09|2.40|2.41
29|6109-97-3|N/A|2.35|2.54|2.70|2.53
30|611-06-3|N/A|2.23|2.62|2.17|2.34
31|611-07-4|N/A|1.96|2.66|2.12|2.25
32|611-13-2|2.62|2.67|2.25|2.57|2.50
33|611-20-1|N/A|N/A|2.34|2.34|2.34
34|611-70-1|N/A|N/A|1.78|1.86|1.82
35|611-75-6|N/A|2.87|1.90|2.49|2.42
36|611-94-9|1.63|1.58|2.00|1.73|1.77
37|6115-97-5|3.01|2.87|2.39|2.30|2.52
38|6117-91-5|1.96|1.99|2.08|1.85|1.97
39|61177-45-5|1.40|1.42|2.55|2.23|2.07
40|6119-96-6|3.90|3.84|3.44|3.83|3.71
41|612-12-4|1.89|1.78|2.00|1.76|1.85
42|612-83-9|N/A|2.47|2.73|2.64|2.61
43|61213-25-0|1.93|2.07|2.42|2.57|2.36
44|61260-55-7|2.65|2.67|1.86|1.97|2.17
45|61262-53-1|N/A|3.65|4.14|4.57|4.12
46|613-53-6|1.75|1.82|2.66|2.06|2.18
47|613-62-7|N/A|1.74|1.51|1.65|1.64
48|61318-91-0|N/A|2.20|2.26|2.41|2.29
49|6132-17-8|4.79|4.84|4.48|4.71|4.68
50|61320-65-8|N/A|N/A|3.07|3.25|3.16
51|61336-70-7|N/A|1.71|1.62|1.95|1.76
52|61358-25-6|N/A|N/A|N/A|2.41|N/A
53|61361-58-8|4.16|3.98|4.49|4.01|4.16
54|61361-59-9|4.08|4.02|4.48|4.04|4.18
55|61361-60-2|3.96|3.70|3.16|3.38|3.42
56|61361-61-3|3.88|3.78|3.74|3.41|3.64
57|61361-62-4|3.98|3.83|4.01|3.95|3.93
58|61379-65-5|N/A|3.10|4.21|3.15|3.49
59|6138-79-0|N/A|2.86|3.21|2.19|2.76
60|614-00-6|2.78|2.73|2.68|3.49|2.97
61|614-34-6|1.91|2.03|1.69|1.98|1.90
62|614-39-1|2.08|2.30|2.92|2.50|2.57
63|614-45-9|2.28|N/A|1.54|1.60|1.57
64|614-68-6|1.92|1.96|1.64|2.26|1.95
65|61422-45-5|2.98|2.66|2.14|2.42|2.40
66|61432-55-1|2.44|2.44|2.49|2.26|2.40
67|61444-38-0|N/A|1.60|1.30|1.52|1.47
68|6145-73-9|2.51|2.52|3.26|2.85|2.88
69|61477-94-9|N/A|2.85|2.61|2.30|2.59
70|615-05-4|2.48|2.68|2.36|2.47|2.50
71|615-16-7|N/A|N/A|2.24|2.23|2.24
72|615-50-9|3.08|2.63|2.39|2.74|2.58
73|615-53-2|2.87|2.88|2.58|2.52|2.66
74|615-58-7|3.70|2.78|2.68|2.09|2.52
75|6152-33-6|1.93|1.74|1.65|1.83|1.74
76|616-02-4|1.64|1.74|2.07|2.09|1.97
77|616-23-9|3.16|2.67|2.68|3.07|2.81
78|616-30-8|1.08|1.11|1.03|1.35|1.16
79|616-38-6|0.84|N/A|1.23|0.89|1.06
80|616-45-5|2.41|1.98|2.23|1.44|1.88
81|616-91-1|1.51|1.83|1.99|1.71|1.85
82|61614-62-8|3.62|3.35|4.11|4.10|3.85
83|6164-98-3|3.09|2.99|2.27|3.41|2.89
84|61655-58-1|N/A|2.59|4.13|2.25|2.99
85|6166-86-5|N/A|N/A|1.71|2.15|1.93
86|61668-40-4|N/A|1.99|1.52|1.36|1.63
87|61676-87-7|2.48|2.45|2.33|3.11|2.63
88|617-38-9|2.43|2.45|2.74|2.89|2.69
89|6915-15-7|N/A|1.75|1.78|1.60|1.71
90|617-79-8|2.41|1.68|2.26|2.70|2.21
91|617-94-7|2.02|2.12|1.87|2.35|2.12
92|61718-80-7|N/A|2.74|3.07|2.91|2.91
93|6172-80-1|N/A|N/A|2.91|1.05|1.98
94|61738-04-3|2.34|2.39|2.32|2.89|2.53
95|61792-11-8|1.80|1.72|1.88|1.69|1.77
96|618-83-7|N/A|1.59|1.89|1.99|1.82
97|618-85-9|2.93|2.81|2.37|3.75|2.98
98|618-88-2|N/A|1.93|1.76|1.61|1.77
99|618061-76-0|N/A|3.03|N/A|3.04|3.03
100|61822-36-4|3.07|2.30|3.08|2.46|2.61
101|61887-08-9|3.34|2.99|2.38|2.63|2.67
102|619-01-2|N/A|1.80|2.10|1.96|1.95
103|619-08-9|2.29|2.30|2.60|2.12|2.34
104|619-15-8|2.55|2.38|2.80|2.75|2.64
105|619-72-7|3.69|1.62|2.05|2.05|1.91
106|619-80-7|2.54|1.72|1.49|2.12|1.78
107|6192-52-5|1.84|1.85|1.85|1.76|1.82
108|61925-70-0|N/A|2.78|2.85|2.78|2.80
109|61931-80-4|N/A|1.51|1.54|1.60|1.55
110|61941-56-8|N/A|2.00|2.92|3.02|2.65
111|6197-30-4|N/A|N/A|3.01|2.41|2.71
112|61988-37-2|2.32|2.34|3.72|2.03|2.70
113|62-23-7|1.93|1.83|1.75|2.07|1.88
114|62-31-7|N/A|N/A|1.99|2.51|2.25
115|62-33-9|N/A|2.46|2.15|2.18|2.26
116|62-44-2|2.04|1.81|1.44|1.81|1.69
117|1077-28-7|2.26|2.17|1.73|3.01|2.30
118|62-51-1|N/A|N/A|2.28|2.54|2.41
119|62-53-3|2.57|2.49|1.76|2.30|2.18
120|62-55-5|2.40|2.06|2.06|1.90|2.01
121|62-56-6|2.79|2.60|2.90|1.94|2.48
122|62-68-0|N/A|3.38|3.48|3.26|3.37
123|62-73-7|4.11|3.61|4.15|4.89|4.22
124|62-74-8|4.22|4.24|3.79|3.31|3.78
125|62-75-9|3.30|2.80|2.49|2.57|2.62
126|62-76-0|1.08|1.25|3.13|2.30|2.23
127|62-97-5|N/A|2.88|3.07|2.40|2.78
128|620-02-0|1.70|1.67|2.61|2.54|2.28
129|620-22-4|1.59|1.58|1.90|1.67|1.72
130|620-92-8|1.61|1.63|2.19|1.72|1.85
131|62037-80-3|N/A|2.69|1.93|2.63|2.42
132|621-29-4|N/A|1.96|1.89|1.89|1.91
133|621-64-7|2.43|1.89|2.46|2.51|2.29
134|621-65-8|2.11|2.05|2.49|2.66|2.40
135|621-82-9|1.77|1.85|2.12|1.78|1.92
136|621-92-1|N/A|1.89|1.72|1.99|1.87
137|621-95-4|N/A|2.42|2.70|2.69|2.60
138|622-03-7|2.24|2.46|2.38|2.50|2.45
139|622-04-8|2.23|2.01|2.25|1.89|2.05
140|622-08-2|2.11|2.02|2.34|1.71|2.03
141|622-15-1|2.01|2.00|1.85|2.95|2.27
142|622-40-2|1.38|1.47|1.48|1.43|1.46
143|622-45-7|1.34|1.65|1.35|1.40|1.46
144|622-58-2|1.92|1.88|2.08|2.38|2.11
145|622-96-8|1.39|1.34|1.50|1.53|1.46
146|622-97-9|1.72|1.48|1.48|1.48|1.48
147|6223-35-4|N/A|1.10|2.78|1.89|1.92
148|62265-22-9|3.37|3.45|3.62|3.16|3.41
149|62295-52-7|2.95|2.94|2.86|2.83|2.88
150|623-25-6|2.14|2.78|2.11|2.27|2.39
151|623-26-7|N/A|3.69|3.38|3.21|3.43
152|623-30-3|N/A|2.26|2.48|2.37|2.37
153|623-36-9|1.36|1.56|1.64|1.58|1.59
154|623-42-7|N/A|1.14|1.37|1.10|1.20
155|623-43-8|N/A|1.76|1.46|1.29|1.50
156|623-48-3|3.63|3.41|2.72|2.58|2.90
157|623-51-8|2.83|2.78|2.49|2.84|2.70
158|623-53-0|N/A|1.66|1.07|1.55|1.43
159|623-70-1|1.58|1.41|1.16|1.29|1.28
160|623-73-4|2.46|2.43|2.07|3.46|2.65
161|623-84-7|1.07|1.18|1.27|1.40|1.28
162|623-91-6|1.99|1.87|1.78|1.84|1.83
163|62303-19-9|N/A|N/A|3.77|3.35|3.56
164|6231-03-4|N/A|3.69|3.52|3.81|3.68
165|624-13-5|N/A|1.81|1.43|1.45|1.56
166|624-18-0|3.13|2.88|3.10|2.89|2.96
167|624-48-6|2.01|1.76|1.65|1.50|1.64
168|624-49-7|1.81|1.76|1.65|1.56|1.66
169|624-54-4|N/A|1.25|1.09|1.27|1.20
170|624-65-7|N/A|N/A|1.64|2.96|2.30
171|624-76-0|3.54|3.41|4.30|3.77|3.83
172|624-83-9|3.04|3.06|2.83|2.67|2.85
173|624-89-5|N/A|1.26|1.67|1.38|1.44
174|624-92-0|N/A|N/A|1.88|1.56|1.72
175|62441-54-7|3.66|3.76|3.66|4.38|3.94
176|62450-06-0|3.33|2.58|2.46|2.09|2.38
177|6247-39-8|1.51|2.34|1.50|2.43|2.09
178|62476-59-9|2.42|2.33|2.69|2.45|2.49
179|625-33-2|1.42|1.90|1.91|2.46|2.09
180|625-45-6|N/A|1.98|1.44|2.55|1.99
181|625-53-6|3.02|2.98|3.21|3.48|3.22
182|625-69-4|1.18|1.24|1.08|1.29|1.20
183|625-84-3|3.21|3.28|2.00|2.11|2.46
184|625-89-8|2.85|2.63|2.92|1.53|2.36
185|625-95-6|1.98|N/A|2.15|2.27|2.21
186|62501-39-7|N/A|N/A|2.71|2.71|2.71
187|62571-86-2|1.71|1.78|2.91|2.07|2.25
188|6259-76-3|N/A|2.03|2.36|2.10|2.16
189|62599-49-9|N/A|N/A|2.87|2.08|2.48
190|626-17-5|2.17|2.63|1.99|2.91|2.51
191|626-48-2|N/A|1.72|N/A|1.98|1.85
192|626-82-4|N/A|1.26|1.76|1.08|1.37
193|62610-77-9|2.55|3.96|5.37|5.56|4.96
194|6263-38-3|1.69|1.76|1.74|1.85|1.78
195|62637-93-8|N/A|N/A|1.45|2.57|2.01
196|62666-20-0|N/A|N/A|2.31|N/A|N/A
197|627-09-8|2.59|2.71|2.51|2.74|2.65
198|627-12-3|1.74|1.77|1.79|1.74|1.77
199|627-51-0|2.71|2.65|1.19|1.44|1.76
200|627-70-3|2.42|2.51|3.12|1.90|2.51
201|627-83-8|N/A|1.23|1.37|1.42|1.34
202|627-93-0|N/A|1.27|1.65|1.47|1.46
203|62708-54-7|N/A|2.06|3.09|1.94|2.36
204|6274-27-7|2.10|2.19|2.20|2.47|2.29
205|62751-72-8|3.83|3.62|3.28|3.44|3.44
206|62751-73-9|3.68|3.65|3.44|3.51|3.53
207|62774-96-3|N/A|N/A|3.03|2.50|2.77
208|62781-23-1|N/A|2.11|2.14|2.37|2.21
209|62783-48-6|3.26|2.27|2.67|2.39|2.44
210|62783-49-7|2.44|2.38|2.53|2.39|2.43
211|62783-50-0|2.61|2.63|2.31|2.78|2.57
212|6279-87-4|2.60|2.45|3.71|1.30|2.49
213|628-13-7|1.95|1.80|2.71|1.99|2.17
215|628-63-7|N/A|1.34|1.30|1.25|1.30
216|628-81-9|1.74|1.21|1.66|1.64|1.50
217|628-87-5|2.13|3.14|2.95|2.14|2.74
218|628-89-7|1.30|1.36|2.61|1.56|1.84
219|628-96-6|2.52|2.41|3.00|2.56|2.66
220|6280-15-5|2.17|2.28|1.62|1.83|1.91
221|6280-99-5|N/A|1.45|1.48|1.41|1.45
222|62802-56-6|2.12|2.13|2.57|2.04|2.24
223|62809-33-0|N/A|2.35|2.92|2.41|2.56
224|6283-25-6|1.93|1.98|2.02|1.87|1.95
225|6283-86-9|N/A|1.58|1.57|1.61|1.59
226|6284-40-8|N/A|1.21|1.19|0.98|1.13
227|6284-81-7|1.55|1.67|1.67|2.07|1.80
228|62850-32-2|2.34|2.38|2.20|2.10|2.23
229|62865-36-5|N/A|2.17|2.87|2.92|2.65
230|6289-46-9|N/A|2.29|2.61|2.29|2.40
231|62893-20-3|N/A|N/A|2.35|2.16|2.25
232|629-03-8|N/A|2.43|2.22|2.34|2.33
233|629-11-8|1.50|1.39|1.93|1.98|1.77
234|629-14-1|1.43|1.42|1.62|1.32|1.45
235|629-15-2|1.89|N/A|2.40|1.16|1.78
236|629-31-2|N/A|N/A|2.54|N/A|N/A
237|629-33-4|N/A|N/A|1.29|1.45|1.37
238|629-40-3|2.96|2.74|1.36|1.58|1.89
239|629-50-5|N/A|1.48|1.65|1.73|1.62
240|629-59-4|N/A|1.51|1.35|1.73|1.53
241|629-62-9|N/A|0.98|1.83|1.80|1.53
242|629-70-9|N/A|1.37|1.38|1.21|1.32
243|629-82-3|N/A|1.92|1.21|2.04|1.72
244|6291-84-5|1.97|1.96|2.11|1.44|1.83
245|62924-70-3|2.13|3.75|3.17|4.38|3.77
246|6294-34-4|2.49|2.70|2.41|3.01|2.71
247|6294-52-6|N/A|N/A|2.14|2.52|2.33
248|6294-79-7|2.35|2.28|2.56|2.02|2.28
249|62965-37-1|N/A|2.37|1.33|2.50|2.07
250|62973-76-6|1.51|2.56|2.15|2.36|2.36