Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
43|100-89-0|N/A|N/A|N/A|N/A
176|102-24-9|N/A|N/A|N/A|N/A
1|100-00-5|2.57|2.18|2.12|2.15
2|100-01-6|2.27|2.15|1.93|2.04
3|100-02-7|2.84|2.51|2.07|2.29
4|100-03-8|N/A|N/A|2.67|N/A
5|100-06-1|1.94|2.11|2.51|2.31
6|100-14-1|1.98|1.97|1.98|1.98
7|100-15-2|N/A|2.06|1.97|2.01
8|100-17-4|1.82|1.81|2.30|2.06
9|100-18-5|N/A|1.52|1.54|1.53
10|100-20-9|1.91|1.90|2.10|2.00
11|100-21-0|N/A|1.46|1.80|1.63
12|100-28-7|2.01|1.93|1.74|1.83
13|100-29-8|1.71|1.86|1.99|1.93
14|100-35-6|3.90|3.78|2.38|3.08
15|100-36-7|1.61|2.18|1.79|1.99
16|100-37-8|1.96|N/A|1.81|N/A
17|100-40-3|1.63|1.52|1.78|1.65
18|100-41-4|1.48|1.52|1.62|1.57
19|100-42-5|1.59|1.67|1.52|1.60
20|100-43-6|3.02|2.67|2.16|2.41
21|100-44-7|2.01|1.86|1.77|1.81
22|100-45-8|2.37|2.26|1.88|2.07
23|100-47-0|N/A|1.54|1.60|1.57
24|100-51-6|1.94|2.18|2.57|2.38
25|100-52-7|1.91|1.86|1.97|1.92
26|100-53-8|2.40|2.44|2.20|2.32
27|100-54-9|1.94|2.63|1.65|2.14
28|100-60-7|2.45|2.29|2.22|2.26
29|100-61-8|N/A|2.38|2.16|2.27
30|100-63-0|2.76|3.19|2.47|2.83
31|100-65-2|3.04|N/A|1.88|N/A
32|100-66-3|1.47|N/A|2.47|N/A
33|100-68-5|2.14|2.18|2.04|2.11
34|100-69-6|3.02|N/A|2.08|N/A
35|100-73-2|1.36|1.61|1.66|1.63
36|100-74-3|1.81|N/A|1.79|N/A
37|100-75-4|2.76|2.20|2.36|2.28
38|100-76-5|3.14|2.78|2.24|2.51
39|100-79-8|1.28|1.52|1.54|1.53
40|100-86-7|2.07|1.93|1.84|1.88
41|100-87-8|N/A|N/A|1.97|N/A
42|100-88-9|1.17|1.58|2.35|1.96
44|100-95-8|N/A|2.87|2.82|2.84
45|100-97-0|N/A|2.05|2.19|2.12
46|1000-70-0|2.03|2.00|N/A|N/A
47|10004-44-1|1.50|2.74|1.96|2.35
48|100093-45-6|N/A|2.28|2.85|2.57
49|1001-55-4|3.49|2.93|2.57|2.75
50|1001354-72-8|N/A|2.12|2.21|2.16
51|10017-11-5|2.75|2.77|2.64|2.71
52|100199-60-8|1.65|1.79|2.15|1.97
53|100217-51-4|N/A|N/A|1.93|N/A
54|10022-60-3|1.75|1.71|1.67|1.69
55|100237-68-1|N/A|N/A|2.62|N/A
56|100286-90-6|N/A|2.92|4.32|3.62
57|10029-04-6|2.32|2.09|1.63|1.86
58|100299-08-9|N/A|N/A|2.09|N/A
59|1003-14-1|N/A|2.20|2.21|2.20
60|1003-40-3|3.65|3.39|1.34|2.37
61|1003-52-7|N/A|N/A|2.95|N/A
62|10031-82-0|1.85|2.10|1.80|1.95
63|10031-96-6|1.75|1.74|1.54|1.64
64|10032-13-0|N/A|1.59|1.23|1.41
65|10032-15-2|N/A|1.62|1.23|1.42
66|100330-91-4|N/A|2.77|2.55|2.66
67|100365-72-8|2.06|N/A|1.87|N/A
68|10040-45-6|N/A|1.81|2.33|2.07
69|10042-77-0|1.27|1.16|2.10|1.63
70|10048-13-2|3.43|3.54|3.42|3.48
71|100482-70-0|N/A|N/A|2.57|N/A
72|10049-83-9|N/A|N/A|2.65|N/A
73|1005-67-0|2.63|2.31|1.81|2.06
74|1005-93-2|4.76|3.59|2.39|2.99
75|100537-30-2|2.35|2.11|1.95|2.03
76|10058-20-5|1.94|1.98|1.96|1.97
77|100596-38-1|N/A|2.67|2.01|2.34
78|10061-01-5|2.37|2.50|2.30|2.40
79|100646-51-3|2.50|2.62|2.56|2.59
80|100678-32-8|N/A|N/A|2.13|N/A
81|1007-36-9|1.64|1.65|2.03|1.84
82|100706-81-8|N/A|2.75|2.43|2.59
83|100751-82-4|N/A|2.95|2.97|2.96
84|10081-67-1|N/A|2.77|2.67|2.72
85|10085-81-1|2.62|2.71|2.78|2.74
86|1009-93-4|2.64|2.78|2.52|2.65
87|10094-34-5|N/A|1.79|1.64|1.72
88|10097-02-6|N/A|1.66|1.40|1.53
89|100981-43-9|N/A|N/A|3.62|N/A
90|100986-85-4|2.39|2.38|2.39|2.38
91|10099-70-4|1.97|1.98|1.87|1.93
92|101-02-0|2.84|2.75|2.17|2.46
93|101-05-3|2.01|2.19|2.31|2.25
94|101-10-0|N/A|2.02|1.80|1.91
95|101-14-4|2.37|2.37|2.60|2.49
96|101-20-2|N/A|2.53|2.57|2.55
97|101-21-3|2.25|2.30|2.48|2.39
98|101-25-7|2.30|2.33|2.91|2.62
99|101-26-8|N/A|N/A|2.45|N/A
100|101-27-9|2.69|2.39|2.34|2.36
101|101-37-1|2.63|2.65|2.31|2.48
102|101-39-3|1.85|1.84|1.73|1.78
103|101-40-6|3.27|2.98|2.22|2.60
104|101-41-7|1.77|1.69|1.75|1.72
105|101-42-8|1.41|1.66|2.11|1.89
106|101-49-5|1.87|1.86|1.74|1.80
107|101-50-8|1.38|2.16|1.84|2.00
108|101-54-2|2.60|2.53|2.32|2.42
109|101-68-8|1.44|1.33|1.36|1.34
110|101-70-2|1.97|2.28|2.57|2.42
111|101-72-4|2.50|2.49|2.45|2.47
112|101-76-8|2.38|2.39|2.45|2.42
113|101-77-9|2.58|2.43|2.64|2.54
114|101-80-4|2.44|2.44|2.63|2.53
115|101-81-5|1.87|1.83|1.77|1.80
116|101-83-7|2.69|2.57|2.60|2.58
117|101-84-8|1.84|1.93|2.18|2.05
118|101-85-9|1.71|1.83|1.93|1.88
119|101-86-0|1.84|1.83|1.71|1.77
120|101-87-1|N/A|2.40|2.41|2.41
121|101-90-6|1.94|2.12|2.14|2.13
122|101-94-0|N/A|1.75|1.85|1.80
123|101-96-2|3.17|2.97|2.23|2.60
124|101-97-3|1.70|1.78|2.00|1.89
125|101007-06-1|N/A|2.76|3.46|3.11
126|101030-72-2|1.99|1.84|2.07|1.95
127|101043-37-2|N/A|N/A|3.53|N/A
128|10109-95-2|N/A|2.34|1.82|2.08
129|101152-94-7|N/A|2.31|1.86|2.09
130|101155-02-6|N/A|2.55|1.93|2.24
131|101190-60-7|N/A|2.55|1.93|2.24
132|101200-48-0|N/A|N/A|2.33|N/A
133|101205-02-1|N/A|1.62|2.33|1.97
134|101238-01-1|N/A|2.13|1.86|2.00
135|10126-87-1|N/A|N/A|2.42|N/A
136|1013-99-6|2.47|2.23|2.11|2.17
137|10137-69-6|1.88|1.83|1.97|1.90
138|10137-90-3|1.32|1.43|1.57|1.50
139|10138-19-9|2.14|2.12|1.82|1.97
140|10138-21-3|1.74|1.76|1.84|1.80
141|10138-43-9|1.32|1.40|1.43|1.41
142|10138-79-1|3.15|3.10|1.55|2.33
143|1014-69-3|2.19|2.35|2.39|2.37
144|1014-70-6|2.45|2.22|2.26|2.24
145|1014-98-8|1.62|1.59|2.00|1.79
146|10140-84-8|2.22|2.26|2.80|2.53
147|10140-97-3|2.41|2.22|2.04|2.13
148|10143-60-9|0.85|1.05|1.40|1.22
149|10143-67-6|1.74|1.67|1.52|1.60
150|101463-69-8|N/A|2.84|2.40|2.62
151|101477-54-7|N/A|2.78|2.73|2.76
152|101526-62-9|N/A|2.55|3.16|2.85
153|101530-10-3|2.69|N/A|2.73|N/A
154|1016-46-2|3.81|3.46|2.25|2.86
155|101708-01-4|N/A|N/A|2.45|N/A
156|101708-02-5|N/A|N/A|2.45|N/A
157|101708-04-7|N/A|N/A|2.58|N/A
158|101708-05-8|N/A|1.41|2.21|1.81
159|10176-39-3|N/A|4.61|4.64|4.62
160|1018-71-9|N/A|2.44|4.06|3.25
161|101827-46-7|N/A|2.57|2.98|2.78
162|101893-08-7|2.51|2.75|3.11|2.93
163|101903-30-4|2.55|2.47|2.84|2.65
164|10191-41-0|N/A|2.23|1.69|1.96
165|10193-95-0|2.77|2.88|2.46|2.67
166|101952-86-7|N/A|2.30|2.33|2.32
167|102-01-2|1.86|1.90|1.81|1.86
168|102-04-5|N/A|1.64|1.85|1.74
169|102-06-7|2.82|2.80|2.45|2.63
170|102-08-9|3.66|3.01|2.75|2.88
171|102-09-0|2.15|2.00|1.88|1.94
172|102-13-6|N/A|1.76|1.75|1.76
173|102-17-0|N/A|2.16|2.04|2.10
174|102-20-5|1.21|1.98|1.80|1.89
175|102-22-7|N/A|1.78|1.76|1.77
177|102-27-2|2.37|2.10|2.12|2.11
178|102-30-7|N/A|2.37|2.82|2.60
179|102-36-3|3.31|3.09|2.26|2.68
180|102-69-2|3.17|2.89|2.76|2.83
181|102-70-5|2.12|2.64|2.16|2.40
182|102-71-6|1.43|1.44|1.50|1.47
183|102-76-1|1.86|1.78|1.53|1.66
184|102-77-2|N/A|2.23|1.95|2.09
185|102-79-4|1.58|1.77|1.83|1.80
186|102-81-8|2.21|2.02|1.87|1.95
187|102-82-9|3.21|2.67|2.34|2.51
188|102-83-0|2.36|2.63|2.30|2.46
189|102-84-1|3.06|2.81|2.32|2.57
190|102-85-2|1.92|2.33|2.29|2.31
191|1020-84-4|3.47|3.23|2.38|2.80
192|10213-74-8|1.67|1.67|1.45|1.56
193|10213-75-9|1.57|1.60|1.68|1.64
194|102207-73-8|2.43|2.37|2.43|2.40
195|102207-75-0|2.02|1.95|2.19|2.07
196|102207-77-2|2.08|2.21|2.06|2.13
197|10222-01-2|N/A|N/A|3.43|N/A
198|102251-91-2|N/A|N/A|2.74|N/A
199|102268-15-5|1.76|1.67|2.18|1.92
200|10232-91-4|1.80|1.82|1.41|1.62
201|10235-09-3|2.57|2.35|2.99|2.67
202|102366-79-0|2.03|2.02|2.09|2.05
203|10238-21-8|N/A|2.51|2.30|2.41
204|102394-31-0|2.44|2.51|2.77|2.64
205|1024-57-3|4.41|4.09|3.83|3.96
206|102410-20-8|N/A|N/A|2.62|N/A
207|102410-31-1|N/A|N/A|2.62|N/A
208|102410-37-7|N/A|N/A|2.32|N/A
209|102410-40-2|N/A|N/A|N/A|N/A
210|1025-15-6|2.40|2.35|2.35|2.35
211|102518-79-6|N/A|2.94|2.31|2.62
212|10254-57-6|N/A|1.48|2.74|2.11
213|10258-54-5|1.52|1.53|2.07|1.80
214|102601-34-3|N/A|1.94|1.87|1.90
215|10262-69-8|2.56|2.95|2.92|2.93
216|10265-92-6|4.28|4.18|3.31|3.75
217|102676-31-3|N/A|N/A|2.19|N/A
218|10268-78-7|1.25|1.59|2.07|1.83
219|102771-12-0|3.38|2.77|2.88|2.82
220|10291-28-8|N/A|2.05|2.13|2.09
221|103-05-9|1.87|1.84|1.53|1.69
222|103-07-1|1.63|1.80|1.89|1.84
223|103-09-3|1.76|1.74|1.38|1.56
224|103-11-7|1.51|1.56|1.23|1.40
225|103-16-2|N/A|1.99|1.98|1.98
226|103-17-3|2.13|1.99|2.16|2.07
227|103-18-4|2.04|2.07|2.47|2.27
228|103-23-1|1.61|1.57|1.59|1.58
229|103-24-2|1.71|1.61|1.44|1.52
230|103-26-4|1.79|1.83|1.86|1.85
231|103-28-6|1.80|1.81|1.65|1.73
232|103-29-7|1.61|1.87|1.86|1.86
233|103-33-3|2.26|2.26|2.76|2.51
234|103-34-4|1.74|1.88|2.39|2.14
235|103-36-6|1.64|1.97|1.87|1.92
236|103-37-7|1.88|1.82|1.71|1.76
237|103-38-8|N/A|1.67|1.68|1.67
238|103-41-3|1.63|1.66|1.64|1.65
239|103-44-6|2.06|2.00|1.98|1.99
240|103-45-7|1.65|1.59|1.64|1.61
241|103-48-0|1.57|1.75|1.77|1.76
242|103-50-4|1.90|1.91|1.76|1.83
243|103-53-7|1.70|1.70|1.79|1.75
244|103-54-8|1.73|1.76|1.84|1.80
245|103-56-0|1.75|1.83|1.68|1.76
246|103-59-3|N/A|1.86|1.72|1.79
247|103-60-6|N/A|1.85|1.63|1.74
248|103-63-9|2.36|2.33|1.72|2.02
249|103-65-1|1.30|1.34|1.57|1.45
250|103-69-5|N/A|2.28|1.95|2.12