Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_Nearest neighbor|Pred_Consensus
1|23287-26-5|1.64|1.95|1.86|1.91
2|23288-49-5|N/A|N/A|1.83|N/A
3|232938-43-1|N/A|2.36|2.09|2.22
4|23327-57-3|N/A|2.89|2.93|2.91
5|23328-71-4|N/A|3.05|3.14|3.09
6|2338-18-3|N/A|2.40|2.04|2.22
7|2338-24-1|4.26|4.27|4.50|4.38
8|2338-25-2|4.51|4.54|4.82|4.68
9|2338-27-4|5.28|4.94|5.02|4.98
10|2338-29-6|6.12|5.48|4.87|5.18
11|2338-30-9|5.00|4.93|4.82|4.87
12|2338-31-0|4.06|4.21|3.71|3.96
13|23386-52-9|N/A|2.52|2.20|2.36
14|23395-20-2|1.54|1.55|3.11|2.33
15|23422-53-9|4.04|2.24|3.48|2.86
16|37574-18-8|1.48|1.94|2.23|2.08
17|2343-36-4|4.27|4.26|3.13|3.70
18|23433-07-0|N/A|1.69|1.44|1.56
19|23436-19-3|1.49|1.37|1.93|1.65
20|2345-24-6|N/A|1.54|1.43|1.48
21|2345-26-8|N/A|1.54|1.43|1.48
22|2345-38-2|1.64|1.68|1.59|1.64
23|2349-07-7|N/A|1.38|1.23|1.31
24|23495-12-7|1.65|1.60|1.63|1.62
25|23505-41-1|3.38|2.73|2.95|2.84
26|2353-45-9|N/A|N/A|1.89|N/A
27|2354-61-2|2.77|2.92|3.15|3.03
28|23541-50-6|3.20|2.59|3.26|2.92
29|2355-43-3|4.89|5.11|4.93|5.02
30|23551-91-9|N/A|1.82|2.55|2.18
31|23560-59-0|3.42|3.51|2.65|3.08
32|23564-05-8|1.71|1.96|2.93|2.45
33|23564-06-9|N/A|2.04|2.53|2.28
34|23588-51-4|N/A|1.67|2.33|2.00
35|23593-75-1|2.69|2.68|2.86|2.77
36|23595-00-8|2.54|2.49|2.85|2.67
37|23609-20-3|1.62|2.13|2.07|2.10
38|2362-14-3|N/A|3.41|2.74|3.08
39|236391-76-7|N/A|1.89|2.73|2.31
40|2365-48-2|3.10|2.86|2.75|2.80
41|23651-95-8|N/A|1.82|1.77|1.80
42|23657-27-4|2.80|2.89|N/A|N/A
43|23672-07-3|2.12|1.94|2.23|2.08
44|23674-86-4|N/A|3.61|3.31|3.46
45|23684-11-9|N/A|N/A|1.45|N/A
46|23696-28-8|2.19|2.20|2.16|2.18
47|2370-13-0|1.77|1.68|1.59|1.63
48|23712-05-2|N/A|2.78|2.64|2.71
49|2372-82-9|N/A|2.70|2.51|2.61
50|23726-91-2|N/A|1.26|1.61|1.44
51|2373-38-8|N/A|2.42|1.48|1.95
52|2374-14-3|3.42|N/A|2.36|N/A
53|2375-03-3|N/A|3.10|2.44|2.77
54|23757-42-8|4.27|3.92|1.98|2.95
55|23779-99-9|2.88|2.96|2.28|2.62
56|23793-23-9|N/A|N/A|1.73|N/A
57|23795-03-1|2.25|2.18|1.99|2.08
58|2380-63-4|2.98|2.70|2.33|2.51
59|23828-92-4|1.45|1.46|2.96|2.21
60|23847-08-7|N/A|2.35|3.21|2.78
61|2385-85-5|3.37|3.57|3.31|3.44
62|2386-56-3|2.68|2.69|2.83|2.76
63|2386-87-0|1.75|2.02|1.95|1.99
64|2387-59-9|N/A|1.75|1.54|1.64
65|23903-11-9|N/A|3.02|2.67|2.84
66|2391-03-9|N/A|2.92|3.01|2.96
67|239110-15-7|N/A|2.71|2.94|2.82
68|23930-19-0|3.05|2.52|2.20|2.36
69|23947-60-6|N/A|1.25|2.30|1.77
70|23949-66-8|N/A|2.19|2.25|2.22
71|23950-58-5|1.88|1.89|2.41|2.15
72|2396-63-6|1.60|1.88|2.67|2.28
73|23978-55-4|1.89|2.77|2.25|2.51
74|2398-96-1|N/A|N/A|N/A|N/A
75|2399-85-1|2.24|2.23|1.98|2.10
76|23996-53-4|N/A|N/A|2.20|N/A
77|24017-47-8|3.74|3.63|3.44|3.54
78|2402-79-1|N/A|3.25|2.75|3.00
79|24031-96-7|2.74|4.38|2.89|3.64
80|2404-05-9|3.59|3.86|4.17|4.02
81|2404-78-6|3.19|3.45|3.88|3.66
82|24049-18-1|2.33|2.16|2.74|2.45
83|240494-70-6|N/A|3.18|3.38|3.28
84|24082-36-8|1.85|N/A|2.35|N/A
85|24089-00-7|1.90|2.22|1.98|2.10
86|2409-19-0|2.65|2.65|2.10|2.37
87|2409-55-4|1.82|2.03|2.38|2.21
88|24095-80-5|2.88|N/A|3.26|N/A
89|24096-53-5|2.44|2.38|2.77|2.57
90|2413-38-9|N/A|4.48|4.42|4.45
91|24140-98-5|N/A|3.04|2.93|2.98
92|24143-17-7|N/A|2.04|2.22|2.13
93|24151-93-7|3.04|3.53|3.85|3.69
94|24166-13-0|2.29|2.24|2.48|2.36
95|24169-02-6|N/A|2.63|2.52|2.57
96|2418-14-6|1.66|1.62|2.02|1.82
97|24199-46-0|N/A|1.77|1.70|1.73
98|24201-58-9|1.96|2.26|2.19|2.22
99|24207-38-3|1.62|1.64|2.05|1.85
100|2421-28-5|N/A|N/A|1.95|N/A
101|24219-97-4|2.46|2.46|2.82|2.64
102|2422-88-0|1.91|N/A|2.75|N/A
103|2422-90-4|2.39|3.55|2.46|3.01
104|2423-66-7|2.51|2.36|2.08|2.22
105|24237-00-1|N/A|1.45|1.80|1.63
106|24237-54-5|N/A|N/A|2.59|N/A
107|24243-89-8|1.93|2.05|2.40|2.23
108|2425-06-1|2.15|2.00|2.29|2.15
109|2425-10-7|2.79|2.93|3.17|3.05
110|2425-15-2|4.49|4.24|4.67|4.46
111|2425-25-4|3.75|3.67|3.17|3.42
112|2425-66-3|2.80|2.78|2.51|2.64
113|2425-79-8|2.25|2.09|2.05|2.07
114|2426-08-6|1.89|1.78|1.94|1.86
115|2426-54-2|2.35|2.26|1.72|1.99
116|24279-91-2|4.07|3.08|2.63|2.85
117|2428-04-8|1.82|N/A|2.67|N/A
118|24280-93-1|2.96|2.93|2.76|2.85
119|24283-57-6|2.19|2.03|2.33|2.18
120|2429-73-4|N/A|N/A|1.73|N/A
121|2429-82-5|N/A|N/A|1.74|N/A
122|2429-84-7|N/A|N/A|1.74|N/A
123|2430-22-0|1.69|1.64|1.59|1.62
124|2430-27-5|2.21|2.18|2.05|2.12
125|24303-87-5|3.30|3.17|3.35|3.26
126|24304-50-5|N/A|2.33|2.25|2.29
127|24305-27-9|N/A|2.79|2.15|2.47
128|24307-26-4|N/A|N/A|N/A|N/A
129|2431-50-7|2.67|2.56|2.43|2.50
130|2431-96-1|2.37|2.22|1.92|2.07
131|24312-44-5|2.78|3.36|4.06|3.71
132|2432-74-8|2.14|2.36|2.49|2.43
133|2432-99-7|N/A|2.02|1.70|1.86
134|2435-16-7|N/A|1.91|1.73|1.82
135|24353-58-0|2.20|2.21|2.18|2.19
136|24353-61-5|3.76|4.18|3.31|3.74
137|24356-60-3|1.41|1.57|1.95|1.76
138|2436-90-0|N/A|1.56|1.38|1.47
139|24365-47-7|N/A|N/A|3.23|N/A
140|2437-25-4|N/A|1.58|1.60|1.59
141|2438-38-2|3.31|2.07|1.45|1.76
142|2438-72-4|1.82|N/A|1.45|N/A
143|2438-88-2|3.05|2.50|1.78|2.14
144|24381-37-1|2.40|2.63|2.82|2.72
145|24382-04-5|2.06|2.10|2.27|2.19
146|2439-01-2|2.33|2.49|N/A|N/A
147|2439-10-3|N/A|2.19|2.65|2.42
148|2439-35-2|2.50|2.21|2.01|2.11
149|2439-99-8|1.83|1.67|1.79|1.73
150|243973-20-8|N/A|2.08|2.83|2.46
151|2440-22-4|N/A|2.68|2.34|2.51
152|2441-41-0|N/A|1.85|1.83|1.84
153|2442-10-6|2.30|1.52|1.55|1.54
154|2444-90-8|1.85|1.90|1.59|1.74
155|2445-76-3|N/A|1.86|1.23|1.54
156|2445-83-2|1.62|2.08|2.10|2.09
157|24458-48-8|1.91|N/A|2.33|N/A
158|24468-13-1|1.55|1.56|1.45|1.50
159|2447-54-3|2.30|2.36|3.39|2.87
160|24473-06-1|1.69|2.22|2.38|2.30
161|24477-37-0|N/A|2.26|1.95|2.10
162|2448-68-2|3.37|3.45|3.07|3.26
163|2451-62-9|3.20|3.17|2.75|2.96
164|2451-86-7|1.07|1.31|1.73|1.52
165|2452-94-0|N/A|N/A|N/A|N/A
166|24526-64-5|2.95|2.86|2.77|2.82
167|24544-04-5|1.74|2.35|2.27|2.31
168|24549-06-2|2.18|2.12|2.00|2.06
169|24565-13-7|N/A|N/A|1.86|N/A
170|24579-73-5|N/A|1.57|1.62|1.59
171|24598-73-0|N/A|2.00|1.51|1.76
172|24600-36-0|N/A|2.81|2.79|2.80
173|24602-86-6|2.66|2.48|2.16|2.32
174|2461-15-6|1.38|2.16|1.79|1.97
175|2463-45-8|3.23|2.68|1.72|2.20
176|2463-53-8|1.45|1.42|1.59|1.50
177|2463-84-5|3.02|3.31|3.26|3.28
178|24632-47-1|N/A|N/A|3.28|N/A
179|24632-48-2|N/A|N/A|2.88|N/A
180|2464-37-1|N/A|2.01|2.09|2.05
181|24683-26-9|N/A|2.20|2.47|2.34
182|24689-89-2|3.26|2.96|3.15|3.06
183|24691-76-7|1.16|2.10|2.16|2.13
184|24691-80-3|1.19|2.15|2.57|2.36
185|24699-40-9|2.56|2.63|3.08|2.86
186|24729-96-2|2.44|2.28|2.08|2.18
187|24730-10-7|N/A|4.33|3.19|3.76
188|24733-81-1|N/A|1.47|3.39|2.43
189|24748-23-0|N/A|N/A|1.62|N/A
190|2475-45-8|N/A|N/A|2.49|N/A
191|2475-46-9|N/A|2.39|2.04|2.21
192|247569-56-8|N/A|N/A|1.82|N/A
193|24771-25-3|1.88|1.65|2.17|1.91
194|24814-29-7|2.03|2.19|2.13|2.16
195|24815-24-5|2.80|3.19|3.19|3.19
196|24817-51-4|N/A|1.74|1.57|1.66
197|2483-57-0|1.50|N/A|1.91|N/A
198|24851-98-7|N/A|2.06|2.27|2.16
199|24853-80-3|N/A|2.34|2.27|2.31
200|24863-70-5|N/A|1.81|1.62|1.72
201|2487-01-6|3.85|3.75|3.41|3.58
202|2487-90-3|1.91|1.85|1.96|1.91
203|24880-45-3|N/A|1.67|1.36|1.51
204|2489-05-6|N/A|1.42|1.07|1.25
205|2489-77-2|2.57|2.65|2.24|2.44
206|2491-06-7|N/A|1.86|1.72|1.79
207|24916-51-6|N/A|2.14|2.21|2.17
208|2493-02-9|N/A|N/A|2.84|N/A
209|24934-91-6|4.53|4.08|3.10|3.59
210|2495-37-6|N/A|N/A|1.39|N/A
211|2496-91-5|5.18|4.27|4.75|4.51
212|2496-92-6|5.14|4.52|4.27|4.39
213|24963-29-9|N/A|2.52|2.42|2.47
214|2497-06-5|4.61|4.90|3.87|4.38
215|2497-07-6|4.92|4.16|4.00|4.08
216|2497-18-9|N/A|1.47|1.34|1.41
217|2499-58-3|1.58|1.50|1.26|1.38
218|24994-52-3|3.63|3.73|3.93|3.83
219|24994-55-6|3.67|3.99|4.39|4.19
220|2500-88-1|N/A|N/A|1.47|N/A
221|25044-01-3|2.37|2.33|2.80|2.57
222|25046-79-1|N/A|2.20|2.45|2.33
223|25057-89-0|2.34|2.33|N/A|N/A
224|25059-80-7|N/A|2.52|2.06|2.29
225|25061-59-0|N/A|N/A|3.32|N/A
226|2511-10-6|4.45|4.36|4.34|4.35
227|25122-46-7|N/A|3.35|2.50|2.93
228|25122-57-0|N/A|3.37|2.45|2.91
229|2514-52-5|3.21|2.99|2.43|2.71
230|2514-53-6|1.70|1.72|1.96|1.84
231|25155-29-7|N/A|N/A|1.18|N/A
232|2517-43-3|N/A|1.26|1.17|1.21
233|25182-84-7|3.13|3.11|2.07|2.59
234|2519-30-4|N/A|N/A|1.73|N/A
235|2521-01-9|2.20|2.43|2.27|2.35
236|2522-81-8|N/A|1.88|2.38|2.13
237|2523-94-6|2.88|2.56|2.55|2.55
238|2524-03-0|2.47|2.71|3.13|2.92
239|2524-04-1|2.15|2.65|2.48|2.57
240|2524-09-6|3.43|3.21|3.60|3.40
241|2524-64-3|N/A|2.28|2.07|2.17
242|2528-36-1|2.13|2.37|1.73|2.05
243|2528-38-3|1.12|1.53|1.62|1.57
244|25287-60-9|N/A|N/A|2.75|N/A
245|2530-85-0|1.02|0.87|1.14|1.01
247|25307-17-9|N/A|1.34|1.51|1.42
248|25311-71-1|4.21|N/A|2.79|N/A
249|25319-90-8|2.49|2.32|2.39|2.36
250|2532-49-2|3.05|3.04|2.97|3.01