Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
1|168152-91-8|N/A|N/A|2.52|N/A
2|168152-92-9|N/A|N/A|2.52|N/A
3|168152-93-0|N/A|N/A|2.43|N/A
4|168152-94-1|N/A|N/A|2.52|N/A
5|168152-95-2|N/A|N/A|2.52|N/A
6|168152-96-3|N/A|N/A|3.75|N/A
7|168153-00-2|N/A|N/A|2.00|N/A
8|168153-01-3|N/A|N/A|2.00|N/A
9|16816-67-4|N/A|N/A|2.58|N/A
10|1682-39-9|2.18|2.24|2.46|2.35
11|16846-24-5|1.92|2.14|3.20|2.67
12|1687-61-2|2.41|2.27|2.31|2.29
13|16870-37-4|N/A|2.19|2.87|2.53
14|1688-71-7|3.29|3.32|2.81|3.06
15|1689-83-4|3.53|3.52|3.12|3.32
16|1689-84-5|3.16|2.56|3.31|2.94
17|1689-99-2|3.21|2.96|3.02|2.99
18|16930-93-1|N/A|1.41|1.26|1.34
19|1695-77-8|N/A|2.18|1.72|1.95
20|16958-92-2|N/A|1.71|1.35|1.53
21|1696-17-9|1.95|2.15|2.04|2.09
22|1696-20-4|1.32|1.75|1.43|1.59
23|16974-11-1|1.23|1.55|1.52|1.54
24|1698-53-9|1.98|2.09|N/A|N/A
25|1698-60-8|N/A|N/A|N/A|N/A
26|17003-79-1|2.12|2.65|2.81|2.73
27|17013-01-3|2.21|2.06|1.88|1.97
28|1702-17-6|1.65|1.73|2.27|2.00
29|1703-48-6|2.46|2.44|2.74|2.59
30|1703-58-8|2.13|2.01|2.11|2.06
31|17040-19-6|3.91|3.90|4.36|4.13
32|1707-14-8|2.68|2.64|2.00|2.32
33|1709-50-8|2.38|2.35|1.94|2.14
34|1709-70-2|2.71|2.65|1.83|2.24
35|17090-79-8|3.83|3.87|4.85|4.36
36|17091-21-3|N/A|1.67|1.76|1.72
37|17095-24-8|N/A|N/A|1.73|N/A
38|17109-49-8|3.49|3.28|2.98|3.13
39|1711-06-4|1.65|1.61|2.40|2.01
40|1713-12-8|2.45|2.52|2.54|2.53
41|1713-15-1|2.97|2.89|2.83|2.86
42|1715-40-8|1.50|1.75|2.82|2.28
43|1716-09-2|4.34|3.86|2.86|3.36
44|1717-00-6|N/A|1.53|1.25|1.39
45|1719-53-5|N/A|1.58|1.98|1.78
46|1719-58-0|N/A|1.42|1.47|1.45
47|17191-84-3|2.98|2.80|2.98|2.89
48|17200-29-2|2.37|2.41|2.50|2.46
49|17226-75-4|2.44|3.51|3.35|3.43
50|17230-88-5|N/A|N/A|2.31|N/A
51|17243-39-9|2.62|2.71|2.78|2.74
52|172529-93-0|N/A|1.65|2.48|2.07
53|17256-39-2|N/A|2.35|1.92|2.14
54|17273-79-9|1.58|1.73|2.22|1.98
55|17274-12-3|2.79|2.23|2.59|2.41
56|17289-49-5|1.95|2.01|2.39|2.20
57|17292-62-5|2.53|N/A|1.96|N/A
58|17293-03-7|1.87|N/A|2.18|N/A
59|173159-57-4|N/A|N/A|2.08|N/A
60|17321-47-0|2.54|3.37|3.86|3.61
61|17321-77-6|2.71|2.77|2.79|2.78
62|1733-25-1|N/A|1.54|1.19|1.36
63|17334-68-8|N/A|N/A|2.41|N/A
64|17335-06-7|2.41|2.41|2.36|2.39
65|17351-75-6|N/A|2.40|2.11|2.26
66|17356-42-2|4.02|4.36|4.42|4.39
67|173584-44-6|N/A|3.32|2.89|3.11
68|17369-59-4|2.02|1.97|1.85|1.91
69|1737-17-3|3.90|3.85|3.81|3.83
70|1738-25-6|1.64|2.00|1.66|1.83
71|1740-19-8|2.25|2.24|1.94|2.09
72|174063-87-7|N/A|N/A|2.14|N/A
73|17418-58-5|N/A|2.12|2.00|2.06
74|17420-30-3|1.62|1.64|2.05|1.85
75|1743-13-1|2.56|2.16|3.11|2.64
76|17433-31-7|2.42|2.60|3.73|3.16
77|17438-89-0|N/A|1.92|1.41|1.66
78|1744-22-5|3.72|3.60|2.76|3.18
79|1745-89-7|N/A|2.74|3.19|2.96
80|17455-13-9|2.70|2.60|1.66|2.13
81|1746-01-6|7.21|5.39|5.83|5.61
82|1746-25-4|3.21|3.39|2.91|3.15
83|1746-81-2|2.08|2.21|2.36|2.28
84|17493-73-1|2.44|2.45|2.32|2.38
85|1750-46-5|2.24|2.27|2.49|2.38
86|175013-18-0|N/A|N/A|2.90|N/A
87|17511-60-3|N/A|2.05|2.00|2.03
88|17514-68-0|N/A|2.26|2.47|2.36
89|17518-47-7|3.53|3.53|3.13|3.33
90|1752-30-3|N/A|N/A|3.48|N/A
91|17526-94-2|N/A|2.46|2.00|2.23
92|1754-49-0|N/A|3.57|3.78|3.68
93|1754-57-0|1.69|N/A|3.18|N/A
94|1754-58-1|3.15|3.23|2.95|3.09
95|1755-97-1|4.22|2.06|2.39|2.22
96|17557-23-2|1.68|1.73|2.11|1.92
97|17560-51-9|N/A|2.29|2.06|2.18
98|1757-18-2|3.95|4.07|4.03|4.05
99|17578-41-5|2.98|2.98|3.40|3.19
100|17578-43-7|2.93|2.76|2.22|2.49
101|1758-73-2|N/A|N/A|2.52|N/A
102|17597-95-4|N/A|1.95|1.71|1.83
103|1760-24-3|1.46|1.54|1.72|1.63
104|17601-49-9|2.79|2.23|2.59|2.41
105|17606-31-4|2.59|2.53|2.58|2.56
106|1761-71-3|N/A|2.45|2.20|2.32
107|17617-23-1|2.60|2.18|2.30|2.24
108|1762-95-4|N/A|N/A|1.90|N/A
109|1763-23-1|N/A|N/A|3.32|N/A
110|17636-10-1|N/A|N/A|2.46|N/A
111|1765-48-6|3.02|3.11|3.02|3.07
112|17654-88-5|2.47|2.61|2.43|2.52
113|1766-91-2|N/A|2.55|2.15|2.35
114|17667-23-1|N/A|N/A|2.34|N/A
115|1768-31-6|3.06|3.16|2.42|2.79
116|17688-68-5|2.42|2.28|2.45|2.36
117|17689-77-9|N/A|1.89|1.40|1.64
118|17692-24-9|N/A|2.50|2.70|2.60
119|17692-31-8|2.50|2.42|2.61|2.51
120|17696-69-4|N/A|4.52|2.90|3.71
121|176969-34-9|N/A|N/A|1.85|N/A
122|1770-80-5|N/A|N/A|2.56|N/A
123|17702-57-7|4.51|3.44|3.01|3.23
124|17702-63-5|4.33|4.24|3.07|3.65
125|17737-65-4|2.89|2.87|3.42|3.15
126|177406-68-7|N/A|2.29|2.61|2.45
127|17741-62-7|2.13|2.24|2.03|2.13
128|17754-90-4|1.93|1.94|1.76|1.85
129|17756-81-9|2.55|2.44|1.86|2.15
130|1776-83-6|3.34|4.33|4.48|4.41
131|17766-26-6|1.27|1.63|3.16|2.40
132|17773-41-0|3.44|2.82|2.76|2.79
133|1778-08-1|1.86|1.85|2.13|1.99
134|17780-75-5|N/A|2.03|2.57|2.30
135|17781-31-6|1.82|1.94|2.21|2.07
136|17788-00-0|N/A|2.28|2.35|2.31
137|17788-11-3|2.35|2.77|2.17|2.47
138|1779-48-2|2.02|1.83|1.77|1.80
139|17796-82-6|2.00|1.80|3.19|2.50
140|17804-35-2|1.46|1.83|2.64|2.24
141|17804-49-8|1.88|2.04|1.72|1.88
142|17831-71-9|2.57|2.74|2.46|2.60
143|17854-59-0|3.25|3.28|2.61|2.94
144|1786-08-9|1.48|1.51|1.61|1.56
145|17867-69-5|1.89|1.96|2.61|2.29
146|178671-58-4|N/A|N/A|2.90|N/A
147|17869-27-1|1.60|2.10|3.08|2.59
148|1787-44-6|N/A|N/A|2.02|N/A
149|1787-61-7|N/A|N/A|1.74|N/A
150|178928-70-6|N/A|N/A|2.96|N/A
151|178949-82-1|N/A|2.45|2.15|2.30
152|17924-92-4|N/A|3.02|2.65|2.83
153|17929-34-9|N/A|N/A|2.40|N/A
154|17959-11-4|N/A|2.30|2.29|2.29
155|17959-12-5|2.66|1.90|3.04|2.47
156|17959-33-0|N/A|3.00|3.32|3.16
157|17969-20-9|2.48|2.35|2.54|2.45
158|1797-74-6|2.43|2.31|1.96|2.14
159|1798-50-1|N/A|2.87|2.96|2.91
160|17980-47-1|N/A|1.22|1.24|1.23
161|1799-79-7|3.47|3.55|3.58|3.57
162|18032-95-6|3.82|3.43|4.02|3.72
163|18039-42-4|1.89|1.91|2.19|2.05
164|18046-21-4|2.91|2.85|2.29|2.57
165|180591-20-2|N/A|2.91|2.50|2.71
166|18063-03-1|1.68|1.65|2.37|2.01
167|18069-17-5|N/A|1.97|1.93|1.95
168|180793-94-6|2.23|N/A|2.42|N/A
169|180793-95-7|2.12|2.42|2.41|2.42
170|1809-19-4|1.78|1.83|1.65|1.74
171|1809-20-7|1.99|1.83|2.08|1.95
172|18109-81-4|N/A|2.13|3.32|2.72
173|1812-30-2|2.21|2.26|2.36|2.31
175|181274-15-7|N/A|N/A|1.97|N/A
176|181274-17-9|N/A|2.60|2.29|2.45
177|18143-33-4|N/A|1.78|1.86|1.82
178|181587-01-9|N/A|N/A|2.79|N/A
179|1817-73-8|1.81|1.93|2.54|2.23
180|18172-33-3|N/A|3.88|2.95|3.42
181|18174-58-8|N/A|3.45|3.32|3.39
182|18179-67-4|1.67|1.64|1.74|1.69
183|18181-70-9|2.25|2.76|3.17|2.97
184|18181-80-1|1.93|2.00|3.08|2.54
185|1820-50-4|1.66|2.08|1.90|1.99
186|18225-94-0|5.11|4.97|4.55|4.76
187|1824-50-6|N/A|2.17|2.15|2.16
188|1824-58-4|N/A|2.18|2.15|2.16
189|1824-81-3|3.03|2.78|2.57|2.68
190|1825-58-7|1.86|1.96|2.06|2.01
191|18268-70-7|1.40|1.58|1.91|1.74
192|1830-32-6|2.22|2.27|N/A|N/A
193|1830-54-2|N/A|1.79|1.77|1.78
194|18318-83-7|1.93|1.64|1.91|1.77
195|183208-35-7|N/A|N/A|2.45|N/A
196|18323-44-9|N/A|2.56|3.01|2.78
197|18328-90-0|3.30|2.62|1.93|2.27
198|18355-25-4|N/A|N/A|2.22|N/A
199|1836-75-5|2.58|2.37|1.66|2.02
200|1836-77-7|1.47|2.38|1.95|2.17
201|18361-12-1|2.79|2.80|2.80|2.80
202|18370-87-1|1.43|1.56|1.44|1.50
203|18379-25-4|N/A|1.62|2.06|1.84
204|1838-59-1|2.84|1.75|1.25|1.50
205|18395-30-7|N/A|1.39|1.34|1.36
206|1843-05-6|N/A|2.31|2.39|2.35
207|1847-24-1|N/A|2.11|1.95|2.03
208|1847-58-1|N/A|1.63|2.45|2.04
209|1847-63-8|N/A|2.62|2.41|2.52
210|18470-08-1|2.75|2.91|2.89|2.90
211|18472-87-2|N/A|2.73|4.45|3.59
212|18479-58-8|1.64|2.05|1.68|1.86
213|1850-15-3|1.69|N/A|N/A|N/A
214|18504-81-9|2.20|2.26|2.14|2.20
215|1851-71-4|3.05|2.80|2.91|2.85
216|1851-77-0|3.07|2.88|2.90|2.89
217|185119-76-0|N/A|N/A|2.33|N/A
218|18516-18-2|N/A|1.12|1.05|1.08
219|1852-16-0|2.18|2.11|2.36|2.24
220|1852-17-1|N/A|1.76|1.81|1.79
221|18527-35-0|2.01|2.31|2.04|2.17
222|18530-56-8|2.05|2.63|1.97|2.30
223|18545-48-7|3.03|3.07|3.93|3.50
224|18559-59-6|N/A|2.40|2.29|2.34
225|18559-94-9|2.56|2.49|2.03|2.26
226|18591-81-6|N/A|N/A|N/A|N/A
227|1861-32-1|2.04|2.48|2.12|2.30
228|1861-40-1|1.52|1.66|1.95|1.81
229|1863-63-4|1.86|1.85|2.12|1.99
230|18636-88-9|N/A|N/A|N/A|N/A
231|18637-00-8|N/A|2.01|2.52|2.26
232|18659-45-5|N/A|2.86|3.09|2.97
233|1866-15-5|N/A|N/A|2.37|N/A
234|1866-31-5|2.09|2.04|1.95|2.00
235|1866-43-9|3.47|2.38|2.24|2.31
236|18664-94-3|1.69|1.97|2.11|2.04
237|1867-66-9|N/A|2.27|2.54|2.41
238|186817-80-1|N/A|1.58|1.61|1.60
239|18683-91-5|1.45|1.46|2.96|2.21
240|1869-24-5|N/A|N/A|2.22|N/A
241|18691-97-9|N/A|2.54|2.78|2.66
242|18694-40-1|2.72|2.69|2.62|2.65
243|18699-02-0|1.12|2.01|2.62|2.32
244|1871-57-4|2.92|2.84|1.83|2.33
245|1871-76-7|1.56|1.47|1.80|1.64
246|18722-80-0|4.24|4.10|3.91|4.00
247|1874-54-0|1.47|1.90|2.50|2.20
248|18771-38-5|2.40|2.32|2.36|2.34
249|18773-63-2|1.54|1.74|1.74|1.74
250|18787-40-1|N/A|2.81|3.13|2.97