Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
1|75-79-6|1.86|1.76|1.65|1.84|1.75
2|75-81-0|3.10|2.67|2.36|2.78|2.60
3|75-85-4|1.95|1.82|2.15|2.00|1.99
4|75-86-5|3.66|3.07|2.89|3.17|3.04
5|75-87-6|N/A|2.50|2.99|2.50|2.67
6|75-89-8|2.62|2.42|4.10|3.31|3.28
7|75-91-2|2.39|N/A|1.87|2.11|1.99
8|75-94-5|2.10|2.07|1.95|1.90|1.97
9|75-97-8|2.21|2.30|2.50|1.96|2.25
10|75-98-9|2.06|1.81|2.31|1.97|2.03
11|75-99-0|N/A|2.10|1.63|2.94|2.22
12|75011-65-3|N/A|2.10|2.52|2.55|2.39
13|7508-73-8|3.76|3.87|3.49|4.30|3.89
14|75147-20-5|2.18|2.24|1.79|2.17|2.06
15|752-56-7|N/A|N/A|2.17|2.88|2.52
16|75259-63-1|4.07|3.77|1.77|2.37|2.64
17|7526-26-3|3.03|2.49|2.00|2.07|2.18
18|75272-39-8|N/A|2.55|3.54|2.79|2.96
19|75274-13-4|N/A|2.09|1.63|1.82|1.85
20|75274-14-5|N/A|2.50|1.63|2.30|2.14
21|75274-15-6|N/A|2.54|2.27|2.31|2.37
22|75274-16-7|N/A|2.62|2.22|2.03|2.29
23|75274-17-8|N/A|2.10|1.78|2.43|2.10
24|75274-18-9|N/A|1.97|2.11|2.71|2.26
25|75274-19-0|N/A|2.62|2.44|2.19|2.42
26|75274-20-3|N/A|2.48|1.45|1.28|1.74
27|75274-21-4|N/A|2.38|2.63|2.07|2.36
28|75274-22-5|N/A|2.48|2.18|3.05|2.57
29|75274-23-6|N/A|2.03|1.79|2.23|2.02
30|75274-25-8|N/A|N/A|2.15|2.19|2.17
31|75274-26-9|N/A|N/A|1.96|2.19|2.07
32|75274-27-0|N/A|2.56|2.54|2.19|2.43
33|75274-29-2|N/A|N/A|1.82|2.19|2.00
34|7529-22-8|N/A|N/A|2.81|2.57|2.69
35|7531-52-4|N/A|2.76|1.63|1.97|2.12
36|7533-79-1|3.50|3.25|3.15|3.05|3.15
37|75330-75-5|N/A|2.40|2.55|3.63|2.86
38|754-91-6|N/A|3.23|3.58|3.32|3.38
39|7542-37-2|1.45|1.82|1.86|1.61|1.77
40|75443-99-1|4.14|3.91|2.98|4.11|3.67
41|75464-11-8|2.27|3.07|2.78|2.73|2.86
42|7549-33-9|1.77|1.78|1.69|1.75|1.74
43|75498-96-3|N/A|1.36|1.58|1.88|1.61
44|75507-68-5|N/A|3.18|2.47|1.76|2.47
45|75511-23-8|N/A|2.49|2.92|2.16|2.52
46|75511-25-0|N/A|2.38|2.70|2.16|2.41
47|75530-68-6|N/A|2.76|2.25|2.63|2.55
48|7554-65-6|2.19|2.09|1.99|2.28|2.12
49|756-79-6|1.18|1.60|2.61|3.70|2.64
50|756-80-9|2.36|2.06|2.30|2.00|2.12
51|7560-83-0|2.64|2.51|2.93|2.79|2.74
52|75659-08-4|N/A|2.57|2.49|3.39|2.82
53|75706-12-6|3.06|2.97|2.60|1.63|2.40
54|757251-39-1|N/A|2.37|3.08|2.49|2.65
55|75736-33-3|1.91|1.94|2.62|2.07|2.21
56|7575-23-7|N/A|N/A|0.84|2.44|1.64
57|7585-41-3|N/A|1.59|2.97|1.74|2.10
58|75859-03-9|N/A|2.55|3.04|2.43|2.68
59|75867-00-4|3.66|3.78|3.46|2.93|3.39
60|75889-62-2|2.37|2.39|2.39|2.99|2.59
61|759-73-9|2.59|2.12|3.19|2.83|2.71
62|759-94-4|2.31|2.40|2.31|2.23|2.31
63|7597-60-6|N/A|2.36|2.52|2.64|2.51
64|75980-60-8|N/A|1.99|2.55|2.42|2.32
65|76-01-7|2.34|2.26|1.85|1.76|1.96
66|76-02-8|2.48|2.62|2.22|2.64|2.49
67|76-03-9|N/A|2.60|2.50|2.50|2.53
68|76-05-1|N/A|2.92|3.39|2.64|2.99
69|76-06-2|2.82|2.71|2.43|2.50|2.55
70|76-11-9|N/A|1.52|1.51|1.61|1.54
71|76-13-1|0.64|1.04|1.61|1.98|1.55
72|76-21-1|2.73|2.86|3.13|3.12|3.04
73|76-29-9|1.72|1.89|2.33|1.74|1.99
74|76-38-0|1.66|1.60|1.46|1.50|1.52
75|76-44-8|3.97|3.43|2.71|2.35|2.83
76|76-50-6|N/A|1.93|2.00|1.90|1.94
77|76-57-3|2.85|2.75|3.18|3.56|3.16
78|76-58-4|2.59|2.76|3.09|3.64|3.16
79|76-73-3|N/A|3.08|3.36|3.42|3.29
80|76-74-4|N/A|2.82|3.25|3.50|3.19
81|76-90-4|N/A|1.85|2.56|2.81|2.41
82|76-99-3|3.56|3.34|3.23|3.36|3.31
83|7601-87-8|3.26|3.24|2.32|2.83|2.80
84|761-65-9|N/A|2.36|2.08|2.01|2.15
85|76199-85-4|N/A|1.61|2.46|1.87|1.98
86|762-04-9|N/A|N/A|2.75|2.31|2.53
87|762-49-2|4.41|3.97|3.69|3.21|3.63
88|762-70-9|3.47|3.03|3.00|2.93|2.99
89|7620-77-1|N/A|1.36|1.32|0.99|1.22
90|7621-86-5|1.65|2.33|2.65|2.91|2.63
91|76211-54-6|2.71|2.70|2.69|2.49|2.63
92|76231-76-0|2.48|1.91|1.58|1.78|1.75
93|76280-91-6|N/A|N/A|2.54|3.21|2.87
94|763-32-6|N/A|1.52|1.60|1.92|1.68
95|763-69-9|1.47|1.32|1.16|1.22|1.23
96|7633-57-0|2.67|2.80|2.72|3.42|2.98
97|76343-28-7|2.94|2.40|2.47|2.45|2.44
98|7635-51-0|N/A|2.58|2.40|2.55|2.51
99|76379-66-3|2.84|3.09|1.82|2.19|2.37
100|764-41-0|3.15|2.79|2.48|1.99|2.42
101|764-42-1|2.77|2.99|N/A|2.30|2.64
102|764-48-7|1.35|1.53|1.82|1.67|1.67
103|764-99-8|1.63|1.39|1.35|1.38|1.37
104|76487-48-4|N/A|3.27|4.36|3.44|3.69
105|765-05-9|1.67|1.86|1.93|2.00|1.93
106|765-12-8|N/A|1.48|1.64|1.36|1.50
107|765-15-1|2.26|2.09|1.44|2.45|1.99
108|765-30-0|2.11|2.15|2.00|2.39|2.18
109|765-34-4|N/A|2.73|2.57|2.20|2.50
110|765-63-9|N/A|N/A|3.31|2.06|2.69
111|76505-58-3|1.94|2.40|1.81|2.21|2.14
112|7651-02-7|N/A|1.88|2.04|1.63|1.85
113|7652-64-4|2.30|2.17|3.27|3.26|2.90
114|76524-94-2|N/A|N/A|1.84|1.14|1.49
115|7654-03-7|2.55|2.53|2.12|2.40|2.35
116|76541-72-5|2.05|2.16|2.89|3.40|2.81
117|76547-98-3|N/A|3.01|2.03|2.32|2.45
118|76578-14-8|2.40|2.62|2.70|2.67|2.66
119|76579-52-7|3.98|3.90|3.34|3.55|3.60
120|7659-86-1|2.83|2.82|2.48|2.78|2.69
121|766-05-2|3.13|2.46|2.79|1.84|2.36
122|76648-01-6|N/A|N/A|2.84|2.01|2.43
123|7665-72-7|1.81|1.80|1.72|1.60|1.70
124|76674-21-0|2.42|3.04|2.25|2.65|2.65
125|83657-24-3|2.84|2.84|2.41|2.32|2.52
126|76738-28-8|1.71|2.00|2.87|2.46|2.44
127|76738-62-0|2.35|1.94|1.94|1.92|1.93
128|768-52-5|2.38|2.34|2.10|2.10|2.18
129|768-94-5|2.23|2.22|2.14|3.22|2.53
130|7681-76-7|1.77|1.65|1.94|1.80|1.80
131|7681-93-8|N/A|2.76|2.09|2.11|2.32
132|7682-32-8|4.77|4.83|4.75|4.89|4.82
133|7682-38-4|4.19|4.12|2.03|2.72|2.95
134|76824-35-6|1.92|2.26|2.30|N/A|2.28
135|7683-59-2|2.77|2.67|2.00|2.12|2.26
136|76840-11-4|N/A|2.27|N/A|3.04|2.66
137|76840-13-6|N/A|N/A|2.06|3.32|2.69
138|76858-53-2|4.75|4.08|3.90|3.97|3.98
139|76874-95-8|N/A|2.62|2.67|2.88|2.72
140|76874-96-9|N/A|3.00|2.67|2.68|2.78
141|76874-97-0|N/A|3.39|2.26|2.68|2.78
142|7689-03-4|3.36|3.13|3.39|4.55|3.69
143|769-78-8|1.66|1.87|2.59|1.98|2.15
144|76932-60-0|N/A|N/A|2.49|3.10|2.79
145|76936-70-4|4.29|3.87|4.35|4.18|4.13
146|76963-41-2|N/A|N/A|2.82|2.26|2.54
147|76990-85-7|N/A|1.64|N/A|1.43|1.53
148|77-04-3|N/A|2.11|3.19|2.13|2.48
149|77-06-5|1.74|3.01|4.92|3.55|3.83
150|77-07-6|3.23|3.47|2.72|2.97|3.05
151|77-15-6|2.87|2.80|3.07|3.21|3.02
152|77-21-4|2.56|2.24|3.14|3.42|2.93
153|77-23-6|3.35|3.21|2.95|3.02|3.06
154|77-36-1|N/A|2.01|2.52|2.22|2.25
155|77-47-4|2.94|3.10|2.67|2.90|2.89
156|77-48-5|3.06|2.67|2.56|2.67|2.63
157|77-54-3|0.77|2.06|1.67|1.46|1.73
158|77-65-6|2.88|2.74|2.51|1.81|2.35
159|77-67-8|1.89|1.89|2.48|1.86|2.08
160|77-71-4|1.22|1.71|2.25|2.52|2.16
161|77-73-6|2.57|1.61|1.18|1.55|1.45
162|77-74-7|2.16|2.17|1.93|1.98|2.02
163|77-77-0|3.57|3.01|2.98|2.74|2.91
164|77-78-1|2.79|2.70|2.91|2.67|2.76
165|77-79-2|1.67|1.94|3.10|2.27|2.44
166|77-81-6|4.64|4.42|1.65|2.90|2.99
167|77-83-8|1.58|1.58|1.91|2.03|1.84
168|77-86-1|1.31|1.15|1.26|0.88|1.09
169|77-89-4|1.66|1.81|1.66|1.88|1.79
170|77-90-7|N/A|1.63|1.27|1.44|1.45
171|77-92-9|1.81|1.81|1.68|1.74|1.74
172|77-93-0|1.67|1.83|1.23|1.83|1.63
173|77-99-6|0.98|1.22|1.56|1.51|1.43
174|770-35-4|1.73|1.75|1.60|1.86|1.74
175|7700-17-6|3.91|3.80|3.59|3.71|3.70
176|77001-44-6|N/A|1.12|2.02|1.80|1.65
177|77053-97-5|N/A|2.48|2.05|2.30|2.28
178|77054-11-6|N/A|2.41|1.86|2.81|2.36
179|77145-61-0|N/A|2.48|2.10|2.63|2.40
180|77174-66-4|N/A|3.02|2.15|2.43|2.53
181|77181-69-2|N/A|1.96|1.98|2.97|2.30
182|77182-82-2|N/A|1.50|1.41|1.34|1.42
183|77191-36-7|2.32|2.19|2.38|2.63|2.40
184|77439-76-0|N/A|N/A|2.76|2.32|2.54
185|7745-89-3|1.98|2.37|2.84|2.29|2.50
186|7745-91-7|3.01|2.93|1.80|2.35|2.36
187|89784-60-1|3.18|3.29|2.99|3.09|3.12
188|7747-35-5|N/A|2.55|2.35|1.74|2.21
189|77501-63-4|N/A|2.10|3.31|2.31|2.57
190|77501-90-7|2.48|2.29|2.03|2.31|2.21
191|7756-94-7|N/A|1.04|1.99|1.64|1.56
192|7756-96-9|N/A|2.06|1.82|1.95|1.94
193|7757-81-5|1.18|1.59|2.24|1.41|1.75
194|77605-72-2|2.06|2.53|2.31|2.71|2.52
195|77605-73-3|2.18|2.40|2.81|2.82|2.68
196|7764-50-3|N/A|1.92|1.59|1.82|1.78
197|77668-42-9|N/A|2.42|1.36|2.44|2.07
198|77668-43-0|N/A|3.09|2.91|2.83|2.94
199|777-11-7|N/A|N/A|3.04|2.49|2.77
200|77732-09-3|2.17|2.27|2.01|2.80|2.36
201|7774-65-4|N/A|2.06|1.90|1.93|1.96
202|77745-66-5|N/A|1.43|1.72|1.88|1.68
203|7779-27-3|2.73|2.66|2.35|2.47|2.49
204|7779-41-1|N/A|1.98|1.66|1.74|1.79
205|7779-65-9|N/A|1.56|1.51|1.58|1.55
206|7780-06-5|N/A|1.92|1.71|2.08|1.90
207|77804-81-0|N/A|N/A|2.26|2.87|2.56
208|7785-33-3|N/A|1.44|1.36|1.33|1.37
209|7786-17-6|1.16|1.31|1.88|2.29|1.83
210|7786-29-0|N/A|1.48|1.41|1.58|1.49
211|77883-43-3|N/A|2.66|2.40|2.62|2.56
212|7789-89-1|1.30|1.87|1.54|1.98|1.79
213|7789-92-6|2.04|1.84|1.60|1.90|1.78
214|7789-99-3|N/A|1.27|1.54|1.48|1.43
215|7790-07-0|2.09|1.85|1.91|1.74|1.84
216|7795-74-6|3.25|3.22|3.52|3.44|3.40
217|78-07-9|1.14|1.29|1.40|1.66|1.45
218|78-08-0|1.42|1.68|1.31|1.34|1.44
219|78-10-4|1.52|1.57|1.53|1.53|1.54
220|78-11-5|2.28|2.37|2.79|2.65|2.60
221|78-30-8|2.50|2.42|2.84|1.84|2.37
222|78-31-9|N/A|2.34|1.93|2.07|2.11
223|78-32-0|N/A|2.46|2.39|2.07|2.31
224|78-34-2|4.36|4.35|3.94|3.57|3.96
225|78-35-3|N/A|1.31|1.59|1.60|1.50
226|78-37-5|1.46|1.61|1.68|1.44|1.58
227|78-38-6|1.85|2.23|4.12|3.85|3.40
228|78-40-0|2.19|2.66|2.72|3.43|2.94
229|78-41-1|2.34|2.37|2.38|2.67|2.47
230|78-42-2|1.07|1.10|1.21|1.56|1.29
231|78-43-3|2.18|2.02|2.86|2.41|2.43
232|78-44-4|2.29|2.32|2.28|2.43|2.34
233|78-48-8|3.32|3.46|2.66|3.23|3.12
234|78-51-3|2.12|2.15|1.49|1.64|1.76
235|78-52-4|5.40|5.25|4.93|5.09|5.09
236|78-53-5|4.91|4.28|5.82|4.86|4.99
237|78-57-9|2.50|2.47|3.77|2.56|2.93
238|78-59-1|1.87|1.93|2.09|2.03|2.02
239|78-62-6|1.20|1.23|1.43|1.19|1.28
240|78-63-7|N/A|N/A|1.49|1.60|1.54
241|78-66-0|2.08|2.11|2.19|2.33|2.21
242|78-67-1|3.21|2.34|2.46|2.29|2.36
243|78-69-3|N/A|1.54|1.28|1.70|1.51
244|78-70-6|1.74|1.89|1.80|2.05|1.92
245|78-71-7|2.41|3.23|1.66|1.51|2.14
246|78-75-1|2.44|2.50|2.38|3.24|2.71
247|78-79-5|N/A|1.33|2.18|1.94|1.82
248|78-81-9|2.51|2.39|2.12|2.01|2.17
249|78-82-0|3.14|3.07|2.78|1.99|2.61