Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
102|593-79-3|N/A|N/A|N/A|N/A|N/A
1|58416-00-5|N/A|N/A|1.71|2.23|1.97
2|58430-94-7|1.64|1.61|1.61|1.61|1.61
3|58473-74-8|1.76|2.24|2.58|2.04|2.29
4|585-86-4|N/A|1.18|1.32|1.28|1.26
5|5850-39-5|N/A|2.12|2.37|1.73|2.08
6|49746-04-5|2.79|2.95|2.67|2.87|2.83
7|58567-11-6|N/A|1.65|1.81|1.92|1.79
8|58579-51-4|N/A|2.16|2.66|2.68|2.50
9|5858-81-1|N/A|1.52|3.19|1.74|2.15
10|58581-89-8|3.09|2.98|2.09|2.80|2.62
11|586-06-1|1.80|2.04|2.06|2.45|2.18
12|586-62-9|1.49|1.47|1.52|1.45|1.48
13|58652-20-3|N/A|2.99|3.97|2.57|3.18
14|587-98-4|N/A|2.42|1.70|1.56|1.89
15|5870-29-1|N/A|2.47|2.88|3.05|2.80
16|58712-69-9|1.27|1.22|2.31|2.37|1.97
17|58743-77-4|N/A|2.16|3.94|2.88|2.99
18|58769-20-3|2.79|2.60|3.73|4.49|3.61
19|58810-48-3|2.04|2.29|2.27|2.21|2.26
20|5882-48-4|N/A|1.88|2.79|2.30|2.33
21|58861-48-6|N/A|2.04|N/A|2.43|2.23
22|5888-33-5|1.63|1.76|1.80|2.03|1.86
23|5888-87-9|N/A|1.83|2.64|3.21|2.56
24|58890-25-8|N/A|2.62|3.33|2.66|2.87
25|589-18-4|1.50|1.63|2.02|1.90|1.85
26|589-32-2|2.89|2.79|1.54|3.06|2.47
27|589-59-3|N/A|1.08|1.12|1.03|1.08
28|589-82-2|1.79|1.75|1.88|1.80|1.81
29|589-92-4|2.15|N/A|1.60|2.17|1.89
30|589-93-5|2.13|2.20|2.39|2.41|2.33
31|589-98-0|N/A|1.62|2.22|1.66|1.83
32|58902-64-0|1.96|2.16|2.95|2.32|2.48
33|5894-60-0|N/A|N/A|N/A|1.52|N/A
34|5894-79-1|N/A|N/A|1.76|1.48|1.62
35|58955-81-0|N/A|N/A|2.55|2.12|2.33
36|58955-82-1|N/A|2.29|2.65|2.51|2.48
37|58955-84-3|2.44|N/A|2.81|2.36|2.58
38|58995-44-1|4.58|4.03|4.68|3.00|3.90
39|59-01-8|N/A|1.33|1.71|1.62|1.55
40|59-02-9|N/A|2.23|1.71|1.69|1.88
41|59-05-2|3.53|2.32|2.47|2.47|2.42
42|59-14-3|1.56|1.74|1.31|2.62|1.89
43|59-32-5|2.50|2.66|2.59|2.80|2.69
44|59-33-6|2.48|2.57|3.00|2.51|2.69
45|59-40-5|2.34|1.72|2.32|1.63|1.89
46|59-42-7|2.68|2.75|2.23|2.70|2.56
47|59-47-2|2.46|2.31|1.95|2.25|2.17
48|59-49-4|2.29|2.30|2.35|2.04|2.23
49|59-50-7|1.89|1.91|2.35|1.98|2.08
50|59-63-2|2.92|3.09|2.76|3.25|3.03
51|59-67-6|1.25|1.77|2.42|2.18|2.13
52|59-87-0|N/A|N/A|2.35|2.71|2.53
53|59-89-2|2.62|2.40|2.37|2.48|2.41
54|59-92-7|2.04|2.19|1.62|1.56|1.79
55|59-96-1|2.08|2.34|3.05|3.25|2.88
56|59-97-2|N/A|3.17|2.60|2.66|2.81
57|590-00-1|1.18|1.59|2.24|1.41|1.75
58|590-01-2|1.42|1.16|1.17|1.01|1.11
59|590-21-6|1.59|1.60|1.79|1.40|1.60
60|590-28-3|N/A|N/A|N/A|2.01|N/A
61|590-63-6|N/A|N/A|3.17|2.54|2.85
62|590-86-3|1.19|1.49|1.68|1.33|1.50
63|59010-86-5|2.77|2.83|3.14|3.09|3.02
64|59017-64-0|1.98|N/A|1.32|1.84|1.58
65|5902-51-2|N/A|3.16|2.26|N/A|2.71
66|5902-85-2|N/A|N/A|2.19|2.71|2.45
67|59021-02-2|1.87|2.30|2.14|2.73|2.39
68|59021-03-3|1.81|1.89|2.03|2.01|1.98
69|5903-13-9|3.51|3.61|4.16|2.46|3.41
70|591-08-2|3.37|3.44|2.05|3.48|2.99
71|591-12-8|1.40|1.52|1.71|1.34|1.53
72|591-22-0|N/A|2.74|2.41|2.21|2.45
73|591-27-5|2.07|2.19|2.62|2.05|2.29
74|591-50-4|2.07|N/A|N/A|2.09|N/A
75|591-60-6|1.15|1.31|1.72|1.30|1.44
76|591-78-6|1.59|1.57|1.63|1.64|1.61
77|591-80-0|2.33|2.20|1.98|2.32|2.17
78|591-87-7|2.89|2.10|1.63|1.44|1.72
79|5910-85-0|N/A|1.81|1.83|1.95|1.87
80|5910-89-4|2.25|2.13|2.34|2.18|2.22
81|59118-21-7|N/A|N/A|2.91|2.05|2.48
82|59122-46-2|3.67|3.22|2.87|4.02|3.37
83|59130-69-7|N/A|1.21|1.01|1.35|1.19
84|5914-66-9|N/A|2.84|1.87|2.63|2.45
85|5915-41-3|2.10|2.31|2.80|2.31|2.47
86|59198-70-8|2.19|2.29|3.77|2.44|2.83
87|592-31-4|1.97|2.00|2.24|2.03|2.09
88|592-88-1|1.58|2.80|3.10|2.46|2.79
89|59204-74-9|N/A|1.89|2.14|2.17|2.07
90|59214-90-3|N/A|2.27|3.30|2.23|2.60
91|59214-92-5|N/A|2.25|2.86|2.23|2.45
92|59227-89-3|N/A|1.84|1.39|2.63|1.95
93|59230-57-8|2.12|1.86|1.68|1.96|1.83
94|5926-26-1|2.53|2.23|1.53|1.44|1.74
95|59263-76-2|N/A|2.26|3.10|3.10|2.82
96|59277-89-3|N/A|2.20|2.07|3.52|2.59
97|5928-69-8|N/A|2.51|2.47|2.72|2.57
98|593-45-3|N/A|1.56|1.49|1.74|1.60
99|593-51-1|2.49|2.54|2.70|2.32|2.52
100|593-60-2|2.33|2.11|N/A|2.10|2.11
101|593-67-9|N/A|N/A|N/A|N/A|N/A
103|593-82-8|2.69|2.28|N/A|2.86|2.57
104|5930-71-2|1.50|2.13|2.39|4.95|3.16
105|59323-76-1|N/A|1.93|1.37|2.38|1.89
106|59330-98-2|N/A|1.85|2.01|2.16|2.00
107|59354-78-8|N/A|1.65|2.15|1.79|1.86
108|5936-70-9|2.09|2.63|2.36|2.82|2.61
109|594-42-3|3.35|N/A|N/A|2.19|N/A
110|594-44-5|N/A|2.92|2.51|2.93|2.79
111|594-72-9|2.54|2.17|1.64|2.25|2.02
112|5942-95-0|2.64|2.86|2.89|2.75|2.83
113|59443-94-6|1.85|1.91|3.17|2.26|2.45
114|5945-33-5|N/A|N/A|2.91|2.07|2.49
115|59463-54-6|2.88|2.69|2.23|2.91|2.61
116|59467-70-8|3.18|2.24|1.99|2.11|2.11
117|5954-10-9|2.66|2.71|3.33|2.98|3.01
118|59558-23-5|2.17|2.18|2.14|1.41|1.91
119|5957-17-5|N/A|N/A|1.47|2.73|2.10
120|5957-75-5|2.56|2.74|2.04|2.62|2.47
121|5959-89-7|1.01|1.42|1.63|0.98|1.35
122|596-51-0|N/A|1.92|2.78|2.81|2.50
123|59607-71-5|1.77|1.85|2.20|2.91|2.32
124|59631-26-4|4.11|4.08|4.08|4.25|4.14
125|5965-49-1|N/A|3.07|2.89|2.91|2.96
126|59669-26-0|3.73|3.23|3.25|3.32|3.27
127|59673-82-4|N/A|2.45|2.84|3.90|3.06
128|59682-52-9|1.18|1.42|1.45|1.75|1.54
129|597-25-1|1.52|2.26|1.97|3.00|2.41
130|597-31-9|1.50|1.44|1.40|1.29|1.38
131|597-82-0|N/A|2.53|2.72|2.07|2.44
132|59703-84-3|N/A|2.28|2.17|1.95|2.13
133|59719-67-4|N/A|4.04|3.57|3.69|3.76
134|59721-29-8|N/A|N/A|2.08|2.13|2.10
135|59729-31-6|2.97|2.79|3.31|3.17|3.09
136|59756-60-4|N/A|N/A|N/A|3.44|N/A
137|5976-95-4|N/A|1.61|1.43|1.64|1.56
138|598-52-7|3.26|3.36|3.25|2.71|3.10
139|598-55-0|1.48|N/A|1.67|1.53|1.60
140|598-56-1|N/A|N/A|2.19|1.89|2.04
141|598-58-3|2.35|N/A|2.55|3.28|2.91
142|598-62-9|N/A|N/A|N/A|1.57|N/A
143|598-77-6|2.08|1.83|1.51|2.03|1.79
144|598-78-7|2.13|2.22|3.24|2.98|2.81
145|598-91-4|3.41|3.47|3.44|3.43|3.45
146|59804-37-4|N/A|N/A|4.16|4.16|4.16
147|5986-38-9|1.96|1.84|N/A|1.88|1.86
148|59865-13-3|2.91|2.95|2.53|3.10|2.86
149|59866-24-9|N/A|1.63|2.18|1.84|1.88
150|5989-27-5|1.49|1.41|1.61|1.45|1.49
151|599-64-4|N/A|2.25|1.94|1.76|1.99
152|599-79-1|1.41|1.87|1.92|2.23|2.00
153|59937-28-9|2.15|N/A|2.48|1.93|2.21
154|5994-61-6|N/A|1.71|1.82|1.87|1.80
155|59943-31-6|N/A|N/A|2.69|3.75|3.22
156|59997-51-2|2.65|2.92|2.92|2.19|2.68
157|60-00-4|N/A|2.46|2.15|2.18|2.26
158|60-01-5|N/A|1.75|2.69|1.57|2.00
159|60-11-7|3.05|2.35|1.59|1.60|1.85
160|60-12-8|1.83|1.76|1.93|1.68|1.79
161|60-24-2|2.50|2.74|2.44|1.88|2.35
162|60-26-4|N/A|N/A|1.53|2.73|2.13
163|60-29-7|1.78|1.60|1.58|1.17|1.45
164|60-31-1|N/A|N/A|2.39|2.54|2.46
165|60-34-4|3.16|2.86|2.18|1.41|2.15
166|60-35-5|0.93|1.40|1.51|1.62|1.51
167|60-51-5|3.58|3.55|3.36|3.11|3.34
168|60-54-8|N/A|2.47|2.06|2.52|2.35
169|60-56-0|N/A|N/A|N/A|2.52|N/A
170|60-57-1|4.00|4.51|4.35|4.58|4.48
171|60-80-0|2.04|2.05|2.57|2.47|2.37
172|60-99-1|2.48|2.59|2.71|2.87|2.73
173|600-00-0|N/A|2.04|2.30|2.11|2.15
174|600-14-6|1.52|1.58|2.31|2.24|2.04
175|6000-43-7|0.98|1.31|1.96|1.36|1.54
176|6000-74-4|N/A|N/A|N/A|2.44|N/A
177|60045-26-3|N/A|1.78|1.74|1.85|1.79
178|60046-50-6|N/A|1.71|2.06|2.16|1.98
179|60047-17-8|2.17|2.09|1.41|1.80|1.77
180|60051-79-8|3.14|3.22|3.13|3.40|3.25
181|60070-44-2|N/A|3.04|2.98|2.82|2.94
182|6008-60-2|3.31|3.97|2.30|3.05|3.11
183|60086-22-8|N/A|3.37|2.99|3.02|3.12
184|60090-47-3|2.02|2.09|2.17|2.29|2.18
185|601-77-4|2.19|2.04|2.14|2.37|2.18
186|60111-54-8|N/A|2.46|2.40|2.16|2.34
187|6012-78-8|1.82|1.97|1.81|1.88|1.89
188|6012-83-5|1.79|N/A|2.42|2.11|2.27
189|6012-87-9|4.51|4.30|4.25|4.49|4.35
190|6012-97-1|3.50|N/A|2.71|2.81|2.76
191|60142-95-2|N/A|2.18|2.00|1.84|2.01
192|60168-88-9|2.12|2.13|2.11|2.11|2.12
193|602-01-7|2.30|2.60|2.55|2.94|2.70
194|60207-31-0|2.99|2.97|2.76|2.30|2.68
195|60207-90-1|2.35|2.27|2.79|2.51|2.52
196|60207-93-4|2.39|2.38|2.61|2.50|2.50
197|60244-55-5|5.05|5.22|5.31|4.92|5.15
198|60244-60-2|5.09|5.05|5.02|4.79|4.95
199|60244-63-5|4.33|4.61|4.84|4.89|4.78
200|60244-66-8|5.23|4.85|4.34|4.59|4.59
201|60244-67-9|4.51|4.45|4.62|4.60|4.56
202|60244-69-1|N/A|4.41|3.57|4.94|4.31
203|60244-70-4|3.43|3.55|3.67|3.90|3.71
204|60264-83-7|1.50|1.54|1.49|1.41|1.48
205|60270-84-0|1.76|1.79|2.13|1.73|1.88
206|6029-54-5|1.72|2.00|1.77|2.10|1.96
207|603-00-9|2.71|2.56|2.41|2.45|2.47
208|603-34-9|1.89|1.92|2.65|1.77|2.11
209|603-35-0|2.57|2.58|2.28|2.47|2.45
210|603-41-8|1.51|1.80|2.84|2.40|2.35
211|603-50-9|1.92|2.40|2.66|2.27|2.44
212|6031-86-3|3.37|3.35|2.64|3.20|3.06
213|6032-29-7|N/A|1.66|1.90|1.44|1.67
214|60348-77-8|N/A|N/A|2.87|2.57|2.72
215|604-75-1|N/A|1.99|2.25|2.07|2.10
216|60439-52-3|3.00|2.70|2.99|3.27|2.99
217|605-50-5|N/A|1.45|1.23|1.28|1.32
218|60525-15-7|2.55|2.55|2.84|2.62|2.67
219|6054-99-5|N/A|2.12|1.90|1.56|1.86
220|6055-19-2|3.42|3.38|3.36|3.58|3.44
221|60559-94-6|2.89|3.17|3.39|3.00|3.19
222|60559-98-0|4.22|4.01|3.93|2.55|3.50
223|60560-33-0|N/A|3.00|3.01|2.94|2.98
224|60568-05-0|1.82|2.21|2.62|3.31|2.71
225|606-20-2|3.01|2.74|2.60|3.72|3.02
226|606-45-1|1.64|1.82|1.76|1.98|1.85
227|60607-34-3|2.48|2.56|2.86|2.42|2.62
228|6062-26-6|2.53|2.42|2.70|2.19|2.44
229|60628-96-8|2.33|2.38|2.43|2.50|2.43
230|60634-59-5|1.98|2.09|2.77|2.57|2.48
231|6064-83-1|2.30|1.72|2.25|1.75|1.91
232|60643-86-9|1.63|1.79|1.98|1.82|1.86
233|6066-49-5|1.89|2.07|2.14|2.14|2.11
234|60662-16-0|2.40|1.95|2.44|2.43|2.27
235|60676-83-7|3.16|2.78|2.62|3.22|2.87
236|60676-84-8|N/A|2.71|2.14|2.19|2.35
237|607-01-2|2.63|2.48|2.87|2.45|2.60
238|607-88-5|2.24|2.13|1.99|2.09|2.07
239|607-91-0|1.65|1.67|1.98|1.97|1.87
240|60719-84-8|N/A|N/A|2.04|N/A|N/A
241|60736-70-1|1.99|2.14|1.74|2.53|2.14
242|60763-41-9|N/A|1.96|1.70|1.88|1.85
243|60763-42-0|N/A|1.95|1.43|1.58|1.65
244|60763-44-2|N/A|1.80|2.07|1.92|1.93
245|60764-83-2|1.92|1.98|1.93|2.01|1.97
246|608-25-3|2.79|2.61|2.11|2.08|2.26
247|608-71-9|3.39|N/A|2.86|4.64|3.75
248|608-73-1|3.46|3.05|2.47|2.41|2.64
249|608-93-5|2.37|2.37|2.39|2.17|2.31
250|6082-56-0|2.75|2.53|2.49|2.55|2.52