Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
23|2818-88-4|N/A|N/A|N/A|N/A
24|2818-89-5|N/A|N/A|N/A|N/A
119|2929-87-5|N/A|N/A|N/A|N/A
1|2789-92-6|1.70|1.69|2.09|1.89
2|27896-84-0|N/A|N/A|2.49|N/A
3|27912-14-7|N/A|2.36|2.41|2.38
4|27945-43-3|3.09|2.56|3.19|2.88
5|27954-37-6|2.35|2.47|2.71|2.59
6|27955-94-8|N/A|2.90|2.30|2.60
7|27959-26-8|1.81|2.39|2.01|2.20
8|2797-51-5|N/A|N/A|N/A|N/A
9|27970-79-2|N/A|N/A|1.04|N/A
10|280-57-9|1.82|2.03|2.04|2.03
11|28002-18-8|N/A|N/A|1.95|N/A
12|28005-74-5|1.95|1.91|2.13|2.02
13|2801-68-5|3.06|3.01|2.16|2.59
14|2807-30-9|1.53|1.44|1.89|1.66
15|281-23-2|N/A|N/A|1.96|N/A
16|2813-95-8|3.67|3.64|3.83|3.73
17|2814-20-2|N/A|2.08|2.18|2.13
18|28140-60-5|N/A|2.19|1.92|2.06
19|28156-60-7|N/A|2.25|2.07|2.16
20|28173-59-3|N/A|2.52|2.50|2.51
21|28175-97-5|N/A|2.20|2.27|2.23
22|28178-42-9|2.16|N/A|1.52|N/A
25|28217-97-2|1.96|2.66|2.67|2.66
26|28231-03-0|N/A|2.37|1.58|1.98
27|28249-77-6|2.45|2.42|2.06|2.24
28|2825-82-3|N/A|1.29|1.55|1.42
29|2828-42-4|2.10|2.20|2.46|2.33
30|28283-89-8|1.83|2.00|1.91|1.96
31|28300-74-5|N/A|1.61|1.64|1.63
32|2833-85-4|3.04|3.32|4.69|4.00
33|2835-39-4|2.79|2.37|1.75|2.06
34|2835-68-9|N/A|2.02|2.12|2.07
35|2835-95-2|1.53|1.54|2.20|1.87
36|283594-90-1|N/A|2.76|1.63|2.19
37|2836-32-0|1.59|1.47|3.20|2.33
38|28382-15-2|N/A|N/A|2.22|N/A
39|28395-03-1|N/A|2.27|2.18|2.22
40|2840-28-0|N/A|2.09|1.94|2.01
41|2842-37-7|1.95|1.86|1.88|1.87
42|2842-38-8|0.57|1.58|1.88|1.73
43|28434-00-6|2.85|2.69|2.91|2.80
44|28434-01-7|2.44|2.76|2.97|2.86
45|284462-37-9|N/A|2.83|2.27|2.55
46|2852-07-5|2.37|2.20|2.68|2.44
47|28523-86-6|1.27|1.36|1.93|1.64
48|2853-69-2|2.17|2.20|3.01|2.61
49|28534-37-4|1.94|N/A|1.91|N/A
50|28558-32-9|1.99|N/A|2.35|N/A
51|28559-00-4|2.12|2.00|2.49|2.25
52|2856-75-9|N/A|2.82|2.54|2.68
53|28562-70-1|3.53|2.09|1.86|1.97
54|28570-58-3|2.30|2.63|2.89|2.76
55|28657-80-9|1.86|2.82|2.70|2.76
56|2866-43-5|N/A|N/A|2.56|N/A
57|2866-82-2|N/A|1.71|1.51|1.61
58|2867-47-2|1.95|1.65|1.29|1.47
59|287-29-6|1.67|1.51|N/A|N/A
60|287-92-3|0.79|0.86|1.73|1.30
61|2870-71-5|N/A|2.64|2.40|2.52
62|2871-01-4|N/A|1.83|1.57|1.70
63|2872-48-2|2.48|2.14|1.59|1.86
64|2873-97-4|1.98|2.02|2.04|2.03
65|28730-17-8|2.19|2.26|2.03|2.14
66|2876-78-0|2.02|1.93|1.99|1.96
67|28770-01-6|N/A|1.33|2.08|1.71
68|28772-56-7|N/A|6.17|4.53|5.35
69|28782-19-6|N/A|3.11|2.89|3.00
70|28782-42-5|3.46|3.51|3.07|3.29
71|28785-06-0|1.97|N/A|1.74|N/A
72|28789-80-2|N/A|2.53|2.49|2.51
73|28797-61-7|N/A|2.65|2.70|2.67
74|288-13-1|1.83|1.79|1.95|1.87
75|288-32-4|2.49|2.37|1.54|1.96
76|288-88-0|1.60|1.79|1.93|1.86
77|28802-49-5|N/A|2.66|2.31|2.48
78|28861-00-9|N/A|2.34|1.83|2.09
79|28874-51-3|N/A|1.80|1.60|1.70
80|2889-58-9|1.66|1.60|1.79|1.69
81|28895-91-2|2.86|2.51|2.42|2.46
82|28911-01-5|N/A|2.45|2.21|2.33
83|2893-78-9|2.23|2.19|2.67|2.43
84|2894-67-9|2.18|2.13|2.36|2.25
85|28950-61-0|N/A|N/A|1.89|N/A
86|2896-70-0|N/A|2.08|1.63|1.86
87|2898-12-6|2.48|2.51|2.49|2.50
88|28981-97-7|2.40|2.19|2.08|2.14
89|28998-67-6|2.39|2.41|2.17|2.29
90|2901-13-5|N/A|2.06|1.85|1.95
91|29025-67-0|2.74|4.32|5.14|4.73
92|29026-74-2|2.25|2.20|2.24|2.22
93|2905-23-9|1.45|1.61|2.22|1.91
94|2905-62-6|2.42|2.31|1.91|2.11
95|2906-80-1|N/A|2.26|2.42|2.34
96|29069-24-7|3.09|3.01|2.10|2.56
97|2909-38-8|1.56|2.02|2.47|2.24
98|29091-05-2|2.03|1.90|1.71|1.81
99|29091-21-2|1.36|1.62|1.93|1.78
100|29098-15-5|3.06|3.01|2.22|2.62
101|29104-30-1|1.39|1.95|2.16|2.05
102|29122-68-7|N/A|2.11|1.99|2.05
103|2915-52-8|N/A|1.68|1.24|1.46
104|2915-53-9|1.38|1.72|1.63|1.67
105|2915-57-3|N/A|1.54|1.80|1.67
106|2915-72-2|N/A|1.34|1.10|1.22
107|29171-21-9|1.30|1.63|3.20|2.42
108|29173-31-7|3.68|3.62|3.49|3.56
109|2921-31-5|3.30|3.50|3.16|3.33
110|2921-88-2|3.63|3.49|3.55|3.52
111|29214-60-6|N/A|1.66|1.48|1.57
112|29214-81-1|2.37|2.42|2.59|2.51
113|29216-28-2|3.12|3.10|2.61|2.85
114|29218-27-7|2.23|2.35|3.04|2.69
115|2922-44-3|3.74|3.32|3.41|3.36
116|2922-54-5|1.72|1.53|1.63|1.58
117|29232-93-7|2.39|2.44|3.37|2.91
118|292605-05-1|N/A|1.91|2.39|2.15
120|29329-71-3|N/A|1.12|1.80|1.46
121|2935-44-6|1.77|1.51|1.52|1.52
122|2935-90-2|N/A|2.78|2.56|2.67
123|2937-50-0|2.69|2.93|2.32|2.63
124|29387-86-8|N/A|1.20|1.38|1.29
125|2939-80-2|1.84|2.00|2.29|2.15
126|294-62-2|N/A|1.34|1.43|1.39
127|294-93-9|1.79|2.09|2.14|2.11
128|2941-55-1|2.60|2.62|2.13|2.38
129|29427-58-5|N/A|N/A|2.52|N/A
130|2943-75-1|1.50|1.57|1.52|1.55
131|29457-72-5|N/A|N/A|3.32|N/A
132|2949-22-6|2.06|2.10|2.42|2.26
133|2953-29-9|4.06|3.87|2.91|3.39
134|29547-00-0|N/A|N/A|2.12|N/A
135|2955-38-6|N/A|2.12|2.26|2.19
136|29560-58-5|N/A|3.28|2.71|3.00
137|29560-84-7|2.96|2.36|3.18|2.77
138|295800-70-3|N/A|2.40|2.40|2.40
139|29597-36-2|N/A|1.65|2.98|2.32
140|2961-61-7|3.53|3.52|3.12|3.32
141|2961-62-8|3.53|3.52|3.12|3.32
142|2961-68-4|3.16|2.56|3.31|2.94
143|29689-00-7|4.07|4.23|4.66|4.44
144|2969-87-1|1.48|1.58|1.61|1.60
145|297-78-9|4.93|3.29|3.54|3.41
146|297-97-2|4.85|4.76|3.69|4.23
147|29701-07-3|N/A|1.35|1.62|1.48
148|2971-38-2|2.75|2.72|2.80|2.76
149|2971-90-6|1.03|2.55|2.26|2.41
150|29717-26-8|2.47|2.42|3.53|2.97
151|29727-70-6|1.54|1.22|1.80|1.51
152|2978-58-7|1.75|1.72|2.56|2.14
153|298-00-0|4.64|4.17|3.68|3.92
154|298-01-1|4.87|4.70|4.20|4.45
155|298-02-2|5.42|5.07|5.14|5.11
156|298-03-3|4.54|4.75|4.50|4.63
157|298-04-4|5.02|4.97|4.54|4.76
158|298-06-6|1.62|1.99|2.55|2.27
159|298-07-7|1.83|1.56|1.38|1.47
160|298-14-6|N/A|N/A|1.57|N/A
161|298-18-0|2.61|2.79|2.23|2.51
163|298-57-7|N/A|3.21|2.65|2.93
164|298-59-9|2.80|2.66|2.08|2.37
165|298-81-7|2.44|2.68|2.93|2.80
166|29804-22-6|N/A|2.53|1.93|2.23
167|29806-73-3|N/A|1.23|1.35|1.29
168|2986-17-6|2.55|2.53|2.56|2.54
169|2987-46-4|2.80|2.50|3.07|2.79
170|29878-91-9|N/A|N/A|2.14|N/A
171|299-27-4|N/A|0.88|0.98|0.93
172|299-42-3|2.44|2.01|2.28|2.14
173|299-84-3|2.71|2.56|2.84|2.70
174|299-85-4|3.07|3.73|3.93|3.83
175|299-86-5|2.80|2.80|3.41|3.10
176|2990-21-8|N/A|2.23|2.52|2.37
177|2990-22-9|N/A|2.11|2.52|2.32
178|2991-51-7|N/A|3.07|3.32|3.19
179|29911-27-1|2.07|1.73|1.56|1.64
180|29911-28-2|2.11|1.84|1.68|1.76
181|2996-92-1|N/A|2.32|2.04|2.18
182|2997-92-4|N/A|N/A|2.52|N/A
183|29973-13-5|3.05|3.02|3.22|3.12
184|29975-16-4|2.07|2.30|2.19|2.24
185|300-42-5|N/A|2.36|3.21|2.78
186|300-57-2|1.33|1.33|1.54|1.43
187|300-62-9|3.65|1.93|2.39|2.16
188|300-76-5|3.62|3.67|3.41|3.54
189|30007-47-7|2.67|2.69|3.46|3.08
190|30011-11-1|2.21|2.40|3.07|2.73
191|30034-03-8|N/A|1.73|1.81|1.77
192|3004-70-4|2.43|2.38|2.39|2.38
193|3004-71-5|2.43|2.25|2.10|2.17
194|30043-49-3|1.72|1.74|2.57|2.15
195|3006-15-3|N/A|2.29|2.02|2.16
196|3006-82-4|N/A|N/A|1.60|N/A
197|3006-86-8|N/A|1.56|1.62|1.59
198|3006-93-7|2.29|1.92|2.31|2.11
199|30086-84-1|2.12|2.21|2.28|2.24
200|30087-47-9|2.11|2.66|3.15|2.91
201|301-11-1|2.76|2.35|2.28|2.32
202|301-12-2|3.91|3.86|4.67|4.27
203|301-13-3|1.83|1.79|1.93|1.86
204|3010-02-4|2.85|3.13|2.27|2.70
205|30125-47-4|N/A|3.72|2.77|3.24
206|30129-27-2|N/A|2.43|2.53|2.48
207|30129-28-3|N/A|1.82|1.77|1.80
208|30129-29-4|N/A|1.97|1.96|1.97
209|30129-30-7|N/A|2.00|2.36|2.18
210|3016-19-1|1.86|1.73|1.48|1.61
211|3018-12-0|2.52|2.52|2.84|2.68
212|30194-63-9|N/A|2.52|3.62|3.07
213|302-17-0|2.54|2.44|2.60|2.52
214|302-22-7|N/A|N/A|2.57|N/A
215|302-27-2|N/A|3.53|4.12|3.82
216|302-41-0|3.13|3.93|3.46|3.69
217|302-70-5|N/A|N/A|2.57|N/A
218|302-79-4|2.18|2.19|1.72|1.96
219|302-95-4|2.59|2.29|2.00|2.15
220|3021-22-5|N/A|2.17|1.73|1.95
221|3025-30-7|N/A|1.87|1.66|1.76
222|3027-21-2|2.31|2.22|1.91|2.06
223|30286-75-0|N/A|2.81|2.40|2.60
224|302964-08-5|N/A|2.43|1.90|2.17
225|30299-08-2|N/A|2.91|2.67|2.79
226|303-31-1|N/A|2.21|2.38|2.30
227|303-34-4|3.57|3.52|4.22|3.87
228|303-45-7|2.35|2.35|2.84|2.59
229|303-47-9|4.30|1.88|2.88|2.38
230|303-49-1|2.71|2.77|2.79|2.78
231|303-70-8|2.00|N/A|2.87|N/A
232|3032-55-1|2.40|2.34|2.62|2.48
233|3033-62-3|2.45|2.21|2.17|2.19
234|3034-38-6|2.27|2.41|2.70|2.55
235|3035-45-8|1.92|2.28|2.52|2.40
236|3037-72-7|1.50|1.63|1.98|1.80
237|304-20-1|3.25|3.11|2.31|2.71
238|304-81-4|1.47|1.82|2.16|1.99
239|304-84-7|3.16|2.61|2.09|2.35
240|3040-44-6|1.94|1.96|2.11|2.03
241|30406-18-9|1.66|1.69|1.56|1.62
242|3042-84-0|N/A|N/A|N/A|N/A
243|3047-32-3|N/A|1.55|1.51|1.53
244|3047-33-4|1.22|1.40|2.29|1.84
245|3048-64-4|1.44|1.44|1.61|1.53
246|30484-77-6|N/A|3.13|2.58|2.86
247|305-03-3|3.60|3.40|4.03|3.72
248|305-85-1|3.36|3.17|2.85|3.01
249|30507-70-1|N/A|1.59|1.40|1.49
250|30516-87-1|N/A|N/A|3.13|N/A