Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
1|2532-91-4|N/A|2.26|3.01|2.63
2|2532-92-5|N/A|2.49|2.40|2.45
3|25327-89-3|N/A|2.33|2.65|2.49
4|25332-39-2|2.73|2.65|2.65|2.65
5|25333-96-4|2.90|3.13|3.11|3.12
6|2536-31-4|1.95|1.91|2.04|1.97
7|25366-23-8|2.94|2.97|2.03|2.50
8|25369-78-2|3.09|2.90|3.15|3.02
9|25369-84-0|2.44|N/A|2.49|N/A
10|25371-54-4|N/A|1.52|1.19|1.36
11|25389-94-0|N/A|1.33|1.62|1.47
12|2539-17-5|2.19|3.38|3.48|3.43
13|2540-82-1|3.01|3.05|2.94|2.99
14|25402-06-6|N/A|2.88|2.77|2.83
15|2544-52-7|5.45|N/A|4.51|N/A
16|2545-59-7|2.85|2.86|2.77|2.82
17|2545-60-0|1.47|2.05|1.71|1.88
18|25451-15-4|N/A|2.71|2.44|2.57
19|25485-88-5|N/A|2.07|2.23|2.15
20|2549-93-1|2.43|2.32|1.98|2.15
21|25497-49-8|2.23|N/A|2.76|N/A
22|2550-02-9|N/A|1.35|1.34|1.34
23|2550-06-3|N/A|1.89|2.06|1.97
24|2550-26-7|1.67|2.03|2.00|2.02
25|2550-75-6|3.30|2.81|2.75|2.78
26|25505-97-9|2.25|2.18|2.27|2.22
27|25505-98-0|2.36|2.36|2.37|2.36
28|25505-99-1|2.46|2.46|2.42|2.44
29|25506-00-7|2.38|2.38|2.40|2.39
30|25506-01-8|2.48|2.48|2.41|2.45
31|25506-06-3|N/A|N/A|2.37|N/A
32|2554-06-5|N/A|2.57|2.16|2.37
33|25546-65-0|N/A|1.78|1.62|1.70
34|2556-10-7|N/A|2.38|1.71|2.05
35|25564-22-1|1.84|1.74|1.62|1.68
36|25601-41-6|N/A|1.72|2.15|1.93
37|25601-84-7|5.10|5.12|3.97|4.55
38|25606-41-1|N/A|1.57|1.62|1.59
39|25628-08-4|N/A|N/A|3.60|N/A
40|25679-28-1|3.00|1.85|1.83|1.84
41|2568-25-4|1.74|1.77|2.22|1.99
42|257-07-8|2.54|2.42|2.20|2.31
43|2570-26-5|2.54|2.16|2.00|2.08
44|25713-60-4|N/A|N/A|3.89|N/A
45|25717-80-0|N/A|N/A|2.03|N/A
46|25724-50-9|2.63|2.41|2.22|2.32
47|25724-60-1|2.06|1.85|1.93|1.89
48|25726-97-0|2.79|2.55|2.40|2.48
49|2578-45-2|3.61|3.25|3.06|3.15
50|2579-20-6|2.21|2.23|1.38|1.80
51|2580-78-1|N/A|2.01|2.11|2.06
52|2581-34-2|2.11|2.05|2.31|2.18
53|25812-30-0|2.25|2.15|3.30|2.73
54|2583-80-4|N/A|N/A|1.75|N/A
55|25841-38-7|1.13|1.26|1.33|1.29
56|25841-43-4|1.47|1.37|1.22|1.29
57|2585-36-6|3.39|3.42|3.29|3.36
58|2586-57-4|N/A|N/A|2.14|N/A
59|2587-90-8|4.03|4.30|4.88|4.59
60|25875-51-8|N/A|N/A|2.13|N/A
61|2588-03-6|5.14|4.89|4.09|4.49
62|2588-04-7|5.39|5.42|4.62|5.02
63|2588-05-8|5.42|5.33|4.17|4.75
64|2588-06-9|5.74|5.42|4.64|5.03
65|25899-50-7|N/A|2.16|2.08|2.12
66|2592-62-3|3.51|3.35|4.13|3.74
67|2593-15-9|2.36|2.62|2.22|2.42
68|25939-05-3|N/A|2.31|1.96|2.13
69|2595-54-2|4.03|4.03|3.13|3.58
70|25953-06-4|N/A|N/A|2.28|N/A
71|25953-19-9|N/A|1.92|1.81|1.86
72|25954-13-6|1.18|1.42|1.75|1.59
73|25956-17-6|N/A|1.71|1.73|1.72
74|25961-87-9|1.84|1.79|1.78|1.78
75|25967-29-7|1.53|2.11|2.48|2.29
76|2597-03-7|3.65|3.65|3.73|3.69
77|25991-93-9|2.22|N/A|3.02|N/A
78|25999-31-9|3.69|3.68|3.55|3.61
79|260-94-6|1.95|1.86|2.15|2.01
80|2600-69-3|5.99|5.33|3.92|4.63
81|26002-80-2|N/A|2.70|2.87|2.78
82|26016-98-8|N/A|N/A|1.78|N/A
83|2602-34-8|N/A|1.06|1.22|1.14
84|2602-46-2|N/A|N/A|1.73|N/A
85|2605-78-9|N/A|N/A|2.57|N/A
86|26087-47-8|2.72|2.74|2.94|2.84
87|26095-59-0|N/A|2.69|2.85|2.77
88|2610-86-8|N/A|3.40|4.04|3.72
89|2611-82-7|N/A|1.75|1.73|1.74
90|2615-15-8|0.95|1.11|1.49|1.30
91|26155-31-7|N/A|2.97|2.51|2.74
92|2617-78-9|2.25|N/A|2.19|N/A
93|2617-79-0|2.32|2.34|2.36|2.35
94|26171-23-3|2.94|2.88|3.54|3.21
95|26171-78-8|N/A|2.16|2.08|2.12
96|26175-68-8|N/A|2.45|2.14|2.29
97|262-12-4|2.18|2.22|3.21|2.71
98|2621-62-7|1.70|1.92|2.36|2.14
99|2622-26-6|2.97|2.83|2.98|2.90
100|26225-79-6|2.40|2.23|2.54|2.39
101|2623-23-6|1.42|1.63|1.86|1.74
102|262368-30-9|N/A|2.45|2.70|2.58
103|2624-17-1|1.22|1.40|2.29|1.84
104|2624-43-3|N/A|2.56|2.11|2.33
105|2624-44-4|N/A|1.93|2.05|1.99
106|26259-45-0|2.35|2.11|2.64|2.38
107|26266-77-3|0.62|1.67|2.31|1.99
108|2627-95-4|N/A|1.59|1.55|1.57
109|2628-16-2|2.03|1.89|1.88|1.89
110|26305-03-3|N/A|2.00|3.53|2.76
111|26309-95-5|N/A|1.81|1.95|1.88
112|2631-26-7|3.39|3.40|3.87|3.64
113|2631-37-0|3.77|3.40|3.16|3.28
114|2631-40-5|2.63|2.90|2.75|2.83
115|26322-14-5|N/A|1.29|1.42|1.36
116|26328-04-1|N/A|2.90|2.89|2.90
117|2633-54-7|3.03|3.14|3.56|3.35
118|2634-33-5|2.17|2.19|2.24|2.22
119|2635-10-1|3.76|3.87|3.93|3.90
120|2636-25-1|3.15|3.35|3.36|3.36
121|2636-26-2|3.05|3.11|2.85|2.98
122|26364-65-8|N/A|2.28|2.31|2.30
123|26377-29-7|2.36|2.06|2.00|2.03
124|2639-63-6|N/A|1.46|1.23|1.35
125|26399-36-0|2.28|2.06|1.95|2.01
126|26401-35-4|N/A|1.71|1.55|1.63
127|26419-73-8|5.37|5.21|5.13|5.17
128|2642-71-9|4.69|4.77|2.91|3.84
129|26447-85-8|N/A|1.93|2.92|2.42
130|26485-73-4|3.06|2.58|2.48|2.53
131|26485-81-4|2.36|2.31|2.55|2.43
132|26485-82-5|2.18|2.29|2.61|2.45
133|2652-77-9|2.40|2.35|2.55|2.45
134|2653-16-9|N/A|2.20|3.29|2.75
135|26530-20-1|2.59|2.75|3.50|3.12
136|2654-58-2|3.80|3.15|2.53|2.84
137|2655-14-3|2.86|2.78|2.79|2.78
138|2655-15-4|N/A|3.04|2.81|2.92
139|2655-19-8|2.17|2.52|2.43|2.48
140|26567-10-2|N/A|2.37|2.73|2.55
141|26615-21-4|3.04|3.03|2.97|3.00
142|26637-71-8|N/A|2.08|2.37|2.23
143|2664-63-3|1.81|1.80|2.12|1.96
144|26644-46-2|1.86|N/A|2.54|N/A
145|2665-30-7|4.59|3.84|3.83|3.83
146|26651-96-7|N/A|1.39|1.46|1.42
147|26658-19-5|N/A|N/A|1.46|N/A
148|2666-14-0|N/A|1.12|1.80|1.46
149|2667-40-5|4.30|4.45|4.93|4.69
150|2667-41-6|4.29|4.05|3.88|3.97
151|26675-46-7|1.43|1.96|1.42|1.69
152|2668-92-0|2.86|2.94|3.07|3.00
153|2669-32-1|3.07|3.62|3.95|3.78
154|26717-47-5|2.12|2.27|2.83|2.55
155|2674-91-1|3.47|3.90|4.82|4.36
156|26741-53-7|2.04|1.97|2.10|2.03
157|2675-94-7|1.95|1.93|2.31|2.12
158|26750-50-5|3.66|3.00|2.61|2.80
159|2678-29-7|2.67|2.25|2.20|2.22
160|26786-32-3|N/A|2.77|2.77|2.77
161|26787-78-0|N/A|1.71|1.95|1.83
162|2680-03-7|2.50|2.18|1.95|2.07
163|26807-65-8|N/A|2.31|2.06|2.19
164|2682-20-4|N/A|N/A|2.37|N/A
165|26844-12-2|2.29|2.47|2.89|2.68
166|26846-51-5|2.16|2.53|N/A|N/A
167|2686-99-9|3.04|2.90|2.81|2.86
168|26864-56-2|3.52|3.37|3.19|3.28
169|2687-91-4|1.92|1.84|1.95|1.90
170|2687-94-7|1.98|1.83|1.20|1.52
171|26896-48-0|N/A|N/A|2.83|N/A
172|26907-37-9|2.92|N/A|2.14|N/A
173|2691-41-0|1.66|N/A|N/A|N/A
174|26921-17-5|N/A|1.93|2.04|1.99
175|2694-54-4|2.14|2.26|2.77|2.51
176|26957-73-3|N/A|N/A|2.37|N/A
177|26964-71-6|N/A|3.21|2.98|3.09
178|2698-41-1|3.02|3.10|2.24|2.67
179|27007-85-8|N/A|3.02|3.06|3.04
180|2701-86-2|4.01|3.40|2.73|3.07
181|27013-89-4|1.98|1.99|1.95|1.97
182|27016-91-7|2.17|2.74|2.63|2.68
183|2702-72-9|2.77|2.72|2.45|2.58
184|27022-50-0|2.56|2.21|2.35|2.28
185|27025-41-8|N/A|N/A|1.84|N/A
186|27035-30-9|3.68|N/A|3.88|N/A
187|2705-87-5|2.53|1.98|2.45|2.21
188|27060-91-9|N/A|2.29|2.18|2.24
189|27076-30-8|N/A|1.82|1.69|1.75
190|27138-31-4|N/A|1.60|1.75|1.68
191|27199-40-2|N/A|2.16|2.60|2.38
192|2720-73-2|N/A|N/A|2.85|N/A
193|27203-92-5|3.06|2.79|3.22|3.01
194|27223-49-0|1.33|1.26|2.16|1.71
195|272451-65-7|N/A|N/A|3.89|N/A
196|2728-04-3|2.20|2.05|1.95|2.00
197|2728-05-4|1.92|2.10|2.05|2.08
198|27292-19-9|1.77|1.86|2.74|2.30
199|27304-13-8|2.97|3.85|4.26|4.05
200|27310-25-4|N/A|1.52|1.69|1.61
201|27311-52-0|N/A|2.23|2.62|2.43
202|27318-86-1|1.69|2.11|2.21|2.16
203|27344-41-8|N/A|N/A|1.64|N/A
204|2735-04-8|2.52|2.15|2.19|2.17
205|27355-22-2|1.13|1.19|2.40|1.80
206|2736-18-7|N/A|N/A|1.68|N/A
207|274-09-9|2.32|2.23|2.27|2.25
208|2740-04-7|3.91|3.69|3.21|3.45
209|2746-81-8|3.38|4.29|4.35|4.32
210|27464-23-9|N/A|1.68|2.42|2.05
211|274671-61-3|N/A|2.28|3.04|2.66
212|27470-51-5|2.41|2.40|2.38|2.39
213|27471-60-9|N/A|2.68|2.81|2.75
214|2748-88-1|N/A|2.23|3.03|2.63
215|275-51-4|N/A|2.20|2.08|2.14
216|27512-72-7|1.70|1.76|2.42|2.09
217|27519-02-4|N/A|1.78|1.22|1.50
218|2752-17-2|N/A|N/A|1.60|N/A
219|2752-71-8|2.92|3.16|3.45|3.30
220|2753-45-9|N/A|2.71|2.81|2.76
221|27541-88-4|N/A|N/A|2.55|N/A
222|2758-06-7|N/A|N/A|N/A|N/A
223|27589-33-9|2.16|2.05|2.26|2.15
224|2759-71-9|3.03|2.40|2.98|2.69
225|27603-25-4|N/A|N/A|2.13|N/A
226|27605-76-1|2.04|2.01|2.06|2.04
227|2761-24-2|1.07|1.53|1.93|1.73
228|2763-96-4|N/A|N/A|2.85|N/A
229|2764-72-9|2.90|2.54|2.83|2.69
230|27653-49-2|3.23|3.20|2.88|3.04
231|2767-80-8|2.84|N/A|2.10|N/A
232|27676-62-6|N/A|N/A|1.83|N/A
233|27724-96-5|N/A|2.14|3.80|2.97
234|27726-31-4|N/A|1.69|2.16|1.92
235|2778-04-3|4.09|4.16|4.02|4.09
236|2778-41-8|N/A|1.35|1.79|1.57
237|2778-42-9|1.73|1.34|1.79|1.57
238|2779-66-0|3.20|3.24|3.56|3.40
239|2781-11-5|N/A|3.52|3.67|3.59
240|27811-88-7|N/A|2.51|2.80|2.66
241|27816-23-5|N/A|N/A|2.03|N/A
242|2782-40-3|1.54|1.89|2.22|2.06
243|2782-57-2|2.23|2.19|2.67|2.43
244|2782-70-9|N/A|3.66|4.05|3.85
245|2782-91-4|2.16|2.54|2.51|2.53
246|2783-94-0|N/A|1.79|1.73|1.76
247|27833-18-7|N/A|1.92|2.01|1.96
248|27848-84-6|2.61|3.09|3.33|3.21
249|2785-87-7|1.81|1.78|1.80|1.79
250|27871-49-4|N/A|1.42|1.18|1.30