Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
1|1879-09-0|N/A|2.07|2.15|2.11
2|18794-84-8|N/A|1.49|1.52|1.51
3|1882-26-4|2.31|3.91|2.54|3.22
4|18829-55-5|1.94|1.83|1.82|1.82
5|188416-20-8|N/A|2.47|2.65|2.56
6|188425-85-6|N/A|2.02|2.04|2.03
7|1885-95-6|5.18|4.74|4.75|4.74
8|18854-01-8|3.45|3.47|2.73|3.10
9|1886-01-7|3.26|3.21|3.10|3.15
10|18869-73-3|2.95|2.92|3.72|3.32
11|18871-14-2|N/A|1.81|1.55|1.68
12|18877-89-9|3.35|3.52|3.37|3.45
13|1888-94-4|2.87|1.73|1.16|1.44
14|1889-67-4|N/A|1.57|1.60|1.59
15|1892-29-1|2.95|2.83|2.01|2.42
16|1892-80-4|3.53|2.62|2.38|2.50
17|1893-33-0|3.37|3.45|3.07|3.26
18|18952-79-9|2.75|3.00|3.45|3.22
19|18964-31-3|2.03|2.17|2.46|2.31
20|1897-45-6|1.43|1.37|3.25|2.31
21|1897-96-7|1.77|2.29|3.01|2.65
22|18979-61-8|2.52|2.49|2.05|2.27
23|19009-56-4|N/A|1.27|1.28|1.28
24|1901-26-4|1.59|2.06|1.83|1.95
25|19016-29-6|3.58|3.61|4.21|3.91
26|19035-79-1|N/A|3.36|1.56|2.46
27|19074-24-9|1.32|1.40|1.57|1.48
28|19077-60-2|2.54|2.50|2.46|2.48
29|19089-47-5|1.17|1.37|1.65|1.51
30|19089-92-0|N/A|1.65|1.25|1.45
31|1910-42-5|N/A|2.13|3.03|2.58
32|1912-24-9|2.51|2.30|2.10|2.20
33|1912-25-0|2.16|2.25|2.50|2.37
34|1912-26-1|2.59|2.60|2.16|2.38
35|191217-81-9|N/A|1.98|2.10|2.04
36|19130-96-2|N/A|1.06|0.93|1.00
37|1917-64-2|N/A|N/A|2.19|N/A
38|1918-00-9|2.33|2.43|2.23|2.33
39|1918-02-1|1.47|2.05|1.71|1.88
40|1918-08-7|1.89|1.92|2.28|2.10
41|1918-11-2|N/A|2.42|2.21|2.31
42|1918-13-4|2.44|2.23|2.53|2.38
43|1918-16-7|2.47|3.04|2.54|2.79
44|1918-18-9|2.62|2.34|2.38|2.36
45|19186-97-1|N/A|3.23|2.59|2.91
46|19190-61-5|N/A|2.35|3.26|2.80
47|1920-05-4|N/A|2.28|2.20|2.24
48|19201-32-2|2.90|3.00|3.41|3.20
49|19213-12-8|2.96|2.76|2.54|2.65
50|19219-99-9|N/A|2.29|2.53|2.41
51|19224-26-1|N/A|1.56|1.60|1.58
52|19234-20-9|N/A|1.46|1.34|1.40
53|19237-84-4|N/A|2.55|3.19|2.87
54|19243-95-9|2.20|2.02|2.34|2.18
55|19249-34-4|2.09|2.08|1.74|1.91
56|1928-43-4|3.05|2.95|2.91|2.93
57|1928-45-6|2.83|2.83|2.83|2.83
58|1928-47-8|2.87|2.92|2.96|2.94
59|1929-73-3|2.59|2.89|2.82|2.86
60|1929-77-7|2.23|2.33|2.13|2.23
61|1929-82-4|2.39|2.14|2.32|2.23
62|1929-86-8|2.52|2.43|2.56|2.49
63|1929-88-0|2.21|2.62|2.91|2.76
64|19311-91-2|2.52|2.21|1.95|2.08
65|19321-40-5|N/A|N/A|1.46|N/A
66|1934-21-0|N/A|2.42|1.73|2.08
67|19351-20-3|2.03|2.24|2.58|2.41
68|19351-21-4|N/A|2.60|2.46|2.53
69|1937-37-7|N/A|N/A|1.73|N/A
70|19379-90-9|N/A|2.60|2.82|2.71
71|19386-45-9|3.61|3.56|2.72|3.14
72|19387-91-8|1.96|2.02|2.13|2.08
73|1939-36-2|2.28|2.23|2.13|2.18
74|19395-58-5|2.20|2.98|3.34|3.16
75|19395-78-9|2.20|2.98|3.34|3.16
76|19396-06-6|1.54|1.48|1.58|1.53
77|1940-42-7|2.25|2.36|2.63|2.50
78|19403-92-0|1.77|4.09|3.12|3.60
79|19406-51-0|2.31|2.70|2.68|2.69
80|19406-86-1|N/A|2.21|2.10|2.15
81|19408-46-9|1.52|N/A|3.43|N/A
82|19408-74-3|5.64|5.47|5.58|5.52
83|1941-30-6|N/A|N/A|2.73|N/A
84|1943-27-7|N/A|2.36|3.19|2.78
85|1943-79-9|2.45|2.64|2.16|2.40
86|1944-12-3|N/A|2.73|2.14|2.44
87|19444-21-4|N/A|2.12|2.90|2.51
88|1948-33-0|2.38|2.48|2.05|2.26
89|19480-39-8|2.46|2.49|2.50|2.49
90|19485-08-6|N/A|2.49|1.85|2.17
91|1949-20-8|N/A|2.33|2.18|2.26
92|1949-45-7|1.22|1.11|2.13|1.62
93|195252-02-9|2.58|2.58|3.02|2.80
94|195252-21-2|3.16|3.10|3.02|3.06
95|195252-29-0|3.22|3.27|2.71|2.99
96|195252-40-5|2.71|2.90|2.81|2.86
97|195252-43-8|3.14|2.92|2.80|2.86
98|195252-47-2|N/A|N/A|3.02|N/A
99|1953-02-2|2.10|1.82|1.64|1.73
100|1953-89-5|2.07|2.23|2.65|2.44
101|1955-45-9|1.83|1.42|1.62|1.52
102|19562-30-2|N/A|1.67|2.12|1.90
103|19594-18-4|2.44|2.54|3.22|2.88
104|1961-77-9|N/A|N/A|2.60|N/A
105|1962-75-0|N/A|1.35|1.43|1.39
106|19622-19-6|N/A|2.44|2.42|2.43
107|19645-42-2|2.47|2.79|4.08|3.44
108|1965-29-3|1.50|1.46|1.54|1.50
109|1966-58-1|2.10|2.06|2.86|2.46
110|19666-30-9|1.99|3.11|2.38|2.74
111|19668-15-6|N/A|2.43|3.10|2.77
112|1967-16-4|1.97|2.13|2.93|2.53
113|19683-09-1|N/A|N/A|2.39|N/A
114|19688-04-1|2.39|2.41|1.94|2.17
115|19690-31-4|3.72|4.07|4.69|4.38
116|19694-10-1|N/A|2.11|2.12|2.12
117|1970-40-7|3.40|3.43|2.68|3.06
118|19719-28-9|N/A|2.04|1.84|1.94
119|1972-08-3|2.67|2.76|2.70|2.73
120|19721-22-3|2.90|2.63|2.21|2.42
121|19750-95-9|3.09|2.99|3.41|3.20
122|19767-45-4|N/A|N/A|2.12|N/A
123|1977-10-2|3.34|3.12|2.92|3.02
124|1977-11-3|2.65|2.87|2.91|2.89
125|19780-11-1|2.02|1.88|1.81|1.84
126|19794-93-5|2.73|2.65|2.65|2.65
127|1982-37-2|3.26|3.08|2.95|3.02
128|1982-42-9|2.26|2.29|2.38|2.34
129|1982-47-4|1.90|1.99|2.18|2.09
130|1982-49-6|1.67|1.65|2.16|1.91
131|1982-55-4|2.17|2.12|2.47|2.29
132|1982-69-0|2.33|2.43|2.23|2.33
133|19824-89-6|N/A|2.73|3.07|2.90
134|1985-12-2|2.73|N/A|3.00|N/A
135|1985-84-8|1.96|2.09|2.31|2.20
136|1986-53-4|N/A|2.79|1.98|2.38
137|1987-50-4|N/A|2.13|1.99|2.06
138|19876-05-2|2.14|2.12|2.19|2.15
139|1990-90-5|2.38|2.81|2.19|2.50
140|199119-58-9|N/A|1.86|1.83|1.85
141|19932-84-4|2.15|2.30|2.40|2.35
142|19932-85-5|2.33|2.29|2.37|2.33
143|19937-59-8|2.15|2.15|1.84|2.00
144|19986-35-7|N/A|3.00|2.22|2.61
145|2001-81-2|N/A|3.31|2.62|2.96
146|2001-95-8|N/A|N/A|2.25|N/A
147|2002-29-1|N/A|3.59|3.31|3.45
148|2004-62-8|N/A|1.91|2.12|2.01
149|20056-92-2|1.20|1.49|1.49|1.49
150|2008-39-1|2.77|2.72|2.45|2.58
151|2008-41-5|1.74|1.81|2.26|2.03
152|2009-24-7|2.62|2.32|2.63|2.48
153|20103-09-7|2.00|2.27|2.87|2.57
154|2011-67-8|2.48|2.60|2.82|2.71
155|20120-33-6|1.21|2.84|2.72|2.78
156|2013-58-3|N/A|2.40|2.64|2.52
157|20139-55-3|1.81|1.88|1.72|1.80
158|2015-28-3|3.10|3.01|2.80|2.91
159|20168-99-4|2.59|2.86|4.10|3.48
160|20172-02-5|3.41|2.60|2.12|2.36
161|20187-55-7|2.37|2.35|2.17|2.26
162|20206-80-8|2.57|2.22|1.77|1.99
163|2022-85-7|N/A|N/A|2.50|N/A
164|20231-01-0|N/A|2.11|2.71|2.41
165|20241-03-6|2.74|2.66|2.66|2.66
166|202483-62-3|N/A|2.16|1.74|1.95
167|20261-38-5|N/A|1.64|1.64|1.64
168|20262-58-2|N/A|1.90|1.73|1.81
169|2030-63-9|N/A|2.30|2.42|2.36
170|20308-43-4|N/A|1.72|1.66|1.69
171|2031-67-6|1.37|1.24|1.54|1.39
172|2032-65-7|4.05|3.37|3.05|3.21
173|2034-22-2|3.95|N/A|3.37|N/A
174|2035-99-6|N/A|1.46|1.16|1.31
175|203515-86-0|N/A|2.10|1.57|1.83
176|20354-26-1|2.53|2.48|2.01|2.25
177|20362-98-5|4.79|4.81|4.56|4.68
178|20363-83-1|1.34|1.45|1.56|1.51
179|2037-95-8|2.34|2.22|2.43|2.32
180|20373-56-2|3.52|3.33|2.60|2.96
181|2038-03-1|1.64|1.61|1.43|1.52
182|2039-85-2|N/A|1.44|1.87|1.66
183|2039-87-4|1.53|1.36|1.99|1.68
184|20405-19-0|2.46|2.49|2.50|2.49
185|20417-83-8|4.19|3.99|4.14|4.06
186|2043-57-4|N/A|N/A|3.24|N/A
187|2045-52-5|N/A|2.57|2.74|2.66
188|2047-14-5|4.39|4.34|2.39|3.37
189|20485-39-6|N/A|2.09|2.55|2.32
190|2049-95-8|N/A|1.56|1.82|1.69
191|2050-46-6|N/A|1.83|2.36|2.09
192|2050-92-2|2.77|2.44|2.10|2.27
193|2051-78-7|2.71|2.46|1.72|2.09
194|2051-79-8|N/A|2.83|2.18|2.50
195|2052-14-4|2.06|2.07|2.21|2.14
196|2052-15-5|N/A|1.46|1.36|1.41
197|2052-46-2|3.44|3.10|1.81|2.46
198|20537-88-6|2.41|2.48|1.72|2.10
199|20562-02-1|3.17|3.16|4.64|3.90
200|20566-35-2|N/A|3.78|2.86|3.32
201|2058-52-8|3.09|2.83|2.77|2.80
202|206-44-0|2.00|2.38|2.24|2.31
203|2062-78-4|2.62|2.65|2.77|2.71
204|20624-25-3|2.17|2.09|N/A|N/A
205|20684-06-4|N/A|2.47|2.79|2.63
206|20686-45-7|2.82|2.84|2.61|2.72
207|20689-96-7|2.82|2.93|3.03|2.98
208|20723-85-7|N/A|2.62|2.58|2.60
209|20724-12-3|N/A|2.42|2.53|2.48
210|20749-68-2|N/A|3.17|3.12|3.15
211|207574-76-3|N/A|N/A|2.09|N/A
212|20769-36-2|3.07|2.86|2.81|2.83
213|20769-85-1|N/A|2.47|2.42|2.44
214|2078-54-8|2.55|2.32|2.20|2.26
215|20780-49-8|N/A|1.56|1.66|1.61
216|2079-00-7|N/A|N/A|3.43|N/A
217|2082-79-3|N/A|2.15|1.47|1.81
218|2082-81-7|N/A|1.77|1.57|1.67
219|20830-75-5|4.44|4.50|4.64|4.57
220|20830-81-3|3.20|2.59|3.26|2.92
221|20846-91-7|N/A|2.45|2.15|2.30
222|208465-21-8|N/A|N/A|2.12|N/A
223|20856-57-9|2.13|2.72|2.54|2.63
224|2088-72-4|2.77|3.16|4.48|3.82
225|2090-38-2|N/A|1.22|1.48|1.35
226|20917-49-1|2.70|2.80|3.10|2.95
227|20917-50-4|2.44|2.53|3.10|2.81
228|2094-99-7|1.81|1.64|1.80|1.72
229|20940-37-8|2.77|2.72|2.45|2.58
230|20943-49-1|N/A|2.00|2.38|2.19
231|20945-65-7|N/A|1.60|1.50|1.55
232|20954-12-5|N/A|2.47|2.38|2.43
233|20954-13-6|N/A|2.55|2.38|2.46
234|20954-14-7|2.32|3.21|2.88|3.05
235|20954-15-8|N/A|2.35|2.38|2.36
236|20954-16-9|N/A|3.23|2.38|2.80
237|2097-19-0|5.23|5.19|4.04|4.61
238|20977-50-8|3.05|2.83|3.12|2.97
239|2100-17-6|2.13|1.65|1.32|1.49
240|2104-64-5|4.67|4.64|3.61|4.13
241|2104-96-3|2.36|2.68|3.75|3.21
242|21045-68-1|2.87|2.81|2.45|2.63
243|21087-64-9|2.29|2.47|2.27|2.37
244|210880-92-5|N/A|2.60|2.64|2.62
245|21124-13-0|2.59|2.64|2.62|2.63
246|2114-33-2|N/A|1.93|1.59|1.76
247|21140-37-4|3.96|3.96|3.34|3.65
248|21173-27-3|1.84|1.79|1.97|1.88
249|21187-98-4|2.03|1.96|1.80|1.88
250|2121-12-2|3.47|3.42|2.64|3.03