Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
16|21351-39-3|N/A|N/A|N/A|N/A
44|21595-58-4|N/A|N/A|N/A|N/A
1|21216-78-4|N/A|2.81|2.81|2.81
2|2122-70-5|1.78|1.87|2.28|2.08
3|2122-77-2|2.21|2.26|2.37|2.31
4|2123-24-2|1.97|1.92|1.56|1.74
5|21256-18-8|1.82|1.99|2.81|2.40
6|21259-20-1|5.24|5.22|4.55|4.88
7|21267-72-1|2.28|2.38|3.20|2.79
8|2127-01-7|1.74|1.89|2.34|2.12
9|21280-29-5|2.14|1.76|1.65|1.71
10|21282-97-3|N/A|1.64|1.48|1.56
11|21302-09-0|N/A|N/A|1.73|N/A
12|21312-10-7|1.55|1.70|1.81|1.75
13|21331-43-1|N/A|1.93|2.13|2.03
14|21335-43-3|1.33|1.51|2.37|1.94
15|213464-77-8|N/A|N/A|2.11|N/A
17|2136-79-0|N/A|1.97|2.22|2.09
18|21409-76-7|5.51|5.11|3.61|4.36
19|21409-78-9|4.69|4.74|3.89|4.31
20|2141-62-0|1.49|1.61|1.63|1.62
21|21413-28-5|2.36|2.36|2.53|2.44
22|2142-68-9|1.93|2.00|1.79|1.90
23|21436-96-4|2.41|2.16|2.31|2.24
24|21436-97-5|N/A|1.75|2.28|2.02
25|21436-98-6|2.16|2.23|2.13|2.18
26|2144-53-8|N/A|N/A|3.32|N/A
27|21452-18-6|1.77|2.33|2.24|2.28
28|2146-71-6|N/A|1.42|1.81|1.61
29|21462-39-5|N/A|2.56|3.01|2.78
30|21466-07-9|3.61|3.62|2.64|3.13
31|21498-08-8|N/A|2.92|2.75|2.84
32|2152-34-3|2.61|N/A|2.28|N/A
33|2152-44-5|N/A|3.28|2.50|2.89
34|21540-35-2|1.95|2.12|2.83|2.47
35|21548-32-3|4.71|4.21|2.86|3.53
36|21550-30-1|N/A|2.31|2.09|2.20
37|2156-56-1|1.66|2.85|2.94|2.89
38|2156-96-9|1.52|1.09|1.20|1.15
39|21564-17-0|2.54|2.61|2.19|2.40
40|2157-19-9|N/A|2.56|2.67|2.61
41|21580-07-4|N/A|3.11|2.85|2.98
42|21590-92-1|2.74|2.84|2.76|2.80
43|21593-23-7|1.41|1.57|1.95|1.76
45|2160-93-2|1.77|1.76|1.34|1.55
46|2160-94-3|1.91|1.84|1.46|1.65
47|21608-06-0|1.93|2.37|2.12|2.25
48|21609-90-5|4.34|3.27|3.71|3.49
49|2162-57-4|1.65|1.70|1.77|1.74
50|2162-73-4|N/A|N/A|1.55|N/A
51|2162-74-5|3.26|N/A|N/A|N/A
52|21626-89-1|N/A|2.48|2.62|2.55
53|2163-00-0|N/A|2.77|1.47|2.12
54|2163-42-0|N/A|1.13|0.97|1.05
55|2163-69-1|2.12|2.44|3.41|2.93
56|2164-08-1|N/A|1.82|2.10|1.96
57|2164-09-2|2.11|2.12|2.42|2.27
58|2164-17-2|2.20|2.17|2.83|2.50
59|21649-57-0|N/A|1.94|1.95|1.94
60|21673-86-9|N/A|1.98|1.75|1.86
61|2169-64-4|1.49|1.81|3.99|2.90
62|2169-75-7|N/A|2.77|2.76|2.77
63|21697-42-7|N/A|2.18|1.75|1.96
64|21700-31-2|N/A|2.22|2.44|2.33
65|21709-44-4|4.23|3.65|3.46|3.56
66|21721-92-6|1.71|1.72|2.34|2.03
67|21722-83-8|1.73|1.74|1.45|1.60
68|21725-46-2|3.21|2.99|2.10|2.54
69|21725-69-9|1.71|1.68|2.62|2.15
70|2173-56-0|N/A|1.36|1.23|1.30
71|2173-57-1|1.53|1.84|2.04|1.94
72|21736-83-4|N/A|2.18|1.72|1.95
73|21738-42-1|3.97|3.79|3.05|3.42
74|21743-27-1|N/A|1.82|1.58|1.70
75|21755-66-8|2.56|2.63|3.08|2.86
76|21757-82-4|1.53|1.69|2.71|2.20
77|2176-62-7|2.76|2.52|2.03|2.28
78|2177-22-2|2.37|1.84|1.62|1.73
79|21787-80-4|2.84|3.00|3.21|3.10
80|21787-81-5|2.48|2.44|2.31|2.37
81|2179-25-1|N/A|2.15|4.71|3.43
82|2179-57-9|2.75|2.50|2.41|2.45
83|2181-04-6|N/A|2.64|3.22|2.93
84|21829-25-4|N/A|3.46|2.60|3.03
85|2185-86-6|N/A|2.72|2.15|2.44
86|21850-44-2|N/A|N/A|3.03|N/A
87|21862-63-5|1.57|1.59|1.64|1.61
88|21894-02-0|1.88|1.82|1.75|1.79
89|2192-20-3|2.65|2.62|2.57|2.59
90|2192-21-4|N/A|2.19|3.37|2.78
91|21921-96-0|1.82|1.99|1.85|1.92
92|21923-23-9|N/A|2.96|3.49|3.22
93|219714-96-2|N/A|N/A|2.46|N/A
94|219715-34-1|N/A|1.84|1.67|1.75
95|219715-41-0|N/A|3.41|2.38|2.90
96|2198-58-5|N/A|2.87|2.91|2.89
97|2198-61-0|N/A|1.46|1.08|1.27
98|21981-33-9|N/A|1.43|2.09|1.76
99|2200-44-4|1.43|1.71|1.45|1.58
100|22031-33-0|2.05|2.19|2.36|2.28
101|2205-73-4|N/A|N/A|3.81|N/A
102|22052-04-6|4.41|3.96|2.09|3.03
103|2206-89-5|2.87|2.76|2.16|2.46
104|22071-15-4|3.61|3.36|3.15|3.25
105|220899-03-6|N/A|3.14|2.89|3.01
106|2209-86-1|2.13|1.83|2.43|2.13
107|22094-93-5|N/A|N/A|2.98|N/A
108|2210-24-4|N/A|2.01|1.90|1.95
109|2210-25-5|2.48|2.43|1.67|2.05
110|2210-63-1|2.12|2.37|3.16|2.77
111|2210-79-9|1.61|N/A|1.91|N/A
112|2211-66-7|1.78|1.87|1.99|1.93
113|2212-67-1|2.71|2.58|2.11|2.34
114|2212-81-9|N/A|1.42|1.63|1.53
115|22125-35-5|2.67|2.66|2.38|2.52
116|2213-63-0|3.01|2.57|2.08|2.32
117|22131-79-9|2.33|2.16|2.74|2.45
118|2216-45-7|1.52|1.58|1.68|1.63
119|2216-51-5|1.68|1.74|2.16|1.95
120|221667-31-8|N/A|2.30|2.24|2.27
121|22199-08-2|N/A|N/A|N/A|N/A
122|22204-53-1|2.97|2.91|2.32|2.61
123|22204-87-1|N/A|2.91|2.51|2.71
124|36282-47-0|3.06|2.79|3.22|3.01
125|22212-55-1|2.37|2.40|2.18|2.29
126|22224-92-6|4.58|4.58|4.03|4.30
127|22232-71-9|3.90|3.45|3.31|3.38
128|2224-33-1|N/A|N/A|3.11|N/A
129|22248-79-9|2.88|2.36|3.16|2.76
130|22254-24-6|N/A|2.65|2.40|2.52
131|22259-30-9|4.04|2.24|3.48|2.86
132|2226-96-2|N/A|1.99|1.45|1.72
133|22260-51-1|N/A|4.44|3.19|3.81
134|2227-13-6|1.91|2.26|3.45|2.85
135|2227-17-0|2.60|3.68|2.51|3.09
136|2229-55-2|N/A|1.20|1.12|1.16
137|22304-30-9|2.22|2.06|3.34|2.70
138|2231-57-4|3.69|N/A|2.30|N/A
139|22316-47-8|1.70|1.73|2.50|2.11
140|22326-31-4|1.98|1.82|1.63|1.73
141|22343-07-3|N/A|2.74|3.91|3.32
142|22345-47-7|2.67|2.58|2.41|2.49
143|2235-12-3|2.58|2.39|1.17|1.78
144|2235-43-0|2.15|1.78|1.80|1.79
145|22355-34-6|2.69|2.57|2.60|2.58
146|22373-78-0|3.83|3.87|4.85|4.36
147|2238-07-5|2.46|2.38|2.32|2.35
148|2240-41-7|N/A|3.00|2.70|2.85
149|2243-62-1|N/A|2.41|2.09|2.25
150|2243-78-9|2.06|2.09|2.21|2.15
151|22431-62-5|3.76|3.11|2.57|2.84
152|22439-39-0|4.78|4.64|4.05|4.35
153|22439-40-3|3.79|3.65|3.76|3.70
154|2244-21-5|2.23|2.19|2.67|2.43
155|22457-23-4|N/A|N/A|N/A|N/A
156|2246-44-8|2.40|2.04|2.03|2.04
157|224785-90-4|N/A|3.22|2.49|2.86
158|22494-27-5|3.17|2.74|3.01|2.87
159|22494-42-4|2.81|2.59|2.92|2.76
160|2250-53-5|3.35|3.32|2.20|2.76
161|22502-03-0|N/A|1.48|1.35|1.41
162|2255-15-4|4.45|4.48|4.57|4.53
163|2255-17-6|4.04|3.91|4.84|4.37
164|2259-96-3|N/A|1.88|2.05|1.96
165|22591-21-5|2.11|2.23|2.37|2.30
166|2260-08-4|2.15|2.12|3.30|2.71
167|22608-53-3|3.82|3.84|4.15|4.00
168|22620-72-0|5.05|5.04|5.03|5.03
169|2265-64-7|2.15|2.46|2.45|2.46
170|227197-72-0|N/A|2.39|2.50|2.45
171|22729-74-4|2.46|N/A|2.17|N/A
172|22729-75-5|1.89|1.92|2.36|2.14
173|22736-85-2|2.62|2.19|2.63|2.41
174|2274-11-5|2.75|2.63|2.40|2.51
175|2274-67-1|3.53|2.64|2.64|2.64
176|2274-74-0|1.95|2.20|2.20|2.20
177|2275-07-2|1.85|1.90|2.15|2.02
178|2275-14-1|3.93|3.95|4.06|4.00
179|2275-18-5|4.55|3.16|2.57|2.86
180|2275-23-2|3.65|3.58|4.16|3.87
181|22760-18-5|2.56|2.16|2.28|2.22
182|2277-92-1|2.60|2.92|2.94|2.93
183|22781-23-3|3.75|3.72|3.95|3.83
184|22787-59-3|5.25|5.16|4.81|4.98
185|22791-18-0|N/A|2.74|3.68|3.21
186|22791-20-4|4.42|3.91|3.50|3.71
187|22791-23-7|N/A|3.23|2.63|2.93
188|22791-25-9|N/A|2.85|3.41|3.13
189|22791-26-0|N/A|2.92|3.97|3.44
190|22791-33-9|N/A|2.28|3.68|2.98
191|22791-34-0|N/A|2.91|3.14|3.03
192|2282-34-0|3.65|3.59|3.63|3.61
193|22839-47-0|N/A|2.35|1.70|2.03
194|2285-12-3|1.43|1.74|1.95|1.85
195|22862-76-6|3.57|3.05|2.13|2.59
196|22876-19-3|2.27|N/A|N/A|N/A
197|22898-01-7|N/A|2.73|2.34|2.54
198|22916-47-8|2.88|2.64|2.41|2.53
199|22936-75-0|1.93|2.11|1.87|1.99
200|22936-86-3|2.28|2.26|2.10|2.18
201|2295-58-1|1.88|1.85|2.16|2.01
202|22952-87-0|3.70|3.29|2.87|3.08
203|22958-08-3|3.44|3.17|2.96|3.06
204|22984-54-9|N/A|N/A|3.11|N/A
205|2300-66-5|2.33|2.43|2.23|2.33
206|2302-17-2|2.06|2.10|2.02|2.06
207|2302-25-2|2.77|N/A|3.38|N/A
208|2302-30-9|N/A|N/A|3.53|N/A
209|2303-16-4|N/A|2.00|2.22|2.11
210|2303-17-5|2.58|1.55|2.13|1.84
211|23031-36-9|2.81|2.71|1.67|2.19
212|23031-38-1|1.46|1.53|2.12|1.82
213|2304-30-5|N/A|N/A|2.60|N/A
214|23047-25-8|N/A|2.77|2.77|2.77
215|2307-49-5|2.93|2.68|2.21|2.45
216|2307-68-8|1.67|1.97|1.98|1.97
217|23079-28-9|2.07|2.03|1.70|1.87
218|2308-57-8|N/A|2.36|2.44|2.40
219|23093-94-9|2.38|2.21|2.48|2.34
220|2310-17-0|3.64|3.29|2.90|3.09
221|23103-98-2|3.38|3.53|3.16|3.34
222|2312-35-8|2.37|2.00|1.84|1.92
223|2312-73-4|2.28|2.14|1.77|1.96
224|2312-76-7|4.45|3.62|3.54|3.58
225|23128-74-7|N/A|2.20|2.01|2.11
226|23135-22-0|4.94|4.51|3.97|4.24
227|2314-09-2|N/A|1.76|1.96|1.86
228|2314-17-2|2.25|2.02|2.24|2.13
229|23142-01-0|3.35|3.21|3.02|3.12
230|2315-02-8|5.51|2.83|2.89|2.86
231|2315-36-8|2.48|2.57|3.28|2.93
232|2315-43-7|2.71|2.55|2.58|2.57
233|23182-46-9|N/A|1.90|2.81|2.36
234|23184-66-9|2.25|2.26|2.19|2.22
235|23191-75-5|N/A|3.79|2.38|3.08
236|23192-94-1|2.13|2.14|2.05|2.09
237|23205-23-4|5.42|2.52|2.71|2.61
238|23233-88-7|2.19|1.87|2.71|2.29
239|23239-51-2|N/A|2.07|2.14|2.11
240|23239-75-0|N/A|2.25|2.26|2.25
241|23239-78-3|2.77|2.86|2.06|2.46
242|23249-97-0|2.05|1.98|1.63|1.80
243|23255-69-8|4.95|4.72|4.30|4.51
244|23255-93-8|2.56|2.52|2.72|2.62
245|23256-30-6|1.85|2.06|2.47|2.27
246|23261-20-3|4.02|3.47|2.94|3.21
247|2327-02-8|N/A|2.25|2.17|2.21
248|23281-95-0|1.58|1.44|1.58|1.51
249|23282-20-4|4.21|4.14|4.55|4.34