Note: All values in -Log10(mol/kg)
#|ID|Exp|Pred_Hierarchical clustering|Pred_FDA|Pred_Nearest neighbor|Pred_Consensus
42|30989-05-0|N/A|N/A|N/A|N/A|N/A
1|30544-47-9|3.10|3.10|1.98|1.96|2.34
2|30544-61-7|N/A|2.18|2.37|2.51|2.36
3|30544-65-1|N/A|2.18|2.40|2.47|2.35
4|30544-68-4|N/A|2.40|2.36|2.47|2.41
5|30544-71-9|N/A|2.25|2.84|2.51|2.53
6|30544-72-0|2.26|2.30|2.97|2.57|2.61
7|30558-43-1|N/A|N/A|3.86|N/A|N/A
8|3056-17-5|1.75|2.18|2.36|3.11|2.55
9|3056-93-7|N/A|N/A|1.88|2.80|2.34
10|30560-19-1|2.42|2.45|2.77|2.95|2.72
11|30562-34-6|N/A|N/A|2.72|3.51|3.12
12|30578-37-1|N/A|2.15|2.08|2.45|2.23
13|306-07-0|2.73|2.81|2.82|2.61|2.75
14|306-37-6|2.78|2.12|1.66|1.90|1.89
15|306-52-5|2.43|2.35|2.12|1.69|2.05
16|3060-89-7|2.11|2.05|2.39|2.94|2.46
17|3061-65-2|3.05|2.98|1.58|1.82|2.13
18|30616-36-5|2.64|2.65|1.95|1.87|2.16
19|3064-70-8|2.64|N/A|1.75|2.39|2.07
20|30652-11-0|N/A|2.07|2.17|1.78|2.01
21|30674-80-7|2.37|2.28|1.53|2.14|1.98
22|30685-43-9|4.98|4.88|5.19|4.46|4.84
23|3069-29-2|N/A|1.28|1.77|1.63|1.56
24|307-35-7|N/A|N/A|2.72|3.32|3.02
25|3070-16-4|4.42|4.10|3.33|3.33|3.59
26|3070-19-7|3.81|4.05|4.37|4.81|4.41
27|3071-73-6|N/A|N/A|1.92|2.15|2.03
28|30746-58-8|5.61|5.17|3.74|5.57|4.83
29|30748-29-9|2.38|2.39|2.53|2.55|2.49
30|30751-05-4|2.15|2.59|2.39|2.59|2.52
31|3081-01-4|2.13|2.30|2.23|2.23|2.25
32|3081-14-9|2.61|2.25|2.38|2.60|2.41
33|3083-25-8|2.07|2.02|2.44|1.93|2.13
34|3087-16-9|N/A|N/A|1.95|1.89|1.92
35|3089-17-6|N/A|2.87|1.89|2.12|2.30
36|309-00-2|3.97|4.16|2.93|3.79|3.63
37|309-43-3|N/A|3.08|3.36|3.42|3.29
38|3092-17-9|N/A|2.45|2.04|2.08|2.19
39|3093-35-4|N/A|3.96|2.82|3.31|3.36
40|3094-09-5|1.86|2.52|2.04|2.79|2.45
41|30979-48-7|1.72|1.58|2.00|2.22|1.93
43|3100-04-7|N/A|2.61|1.71|2.19|2.17
44|3101-60-8|N/A|2.01|1.30|1.56|1.62
45|31024-56-3|1.26|1.47|1.37|1.44|1.43
46|31027-31-3|N/A|N/A|1.73|1.75|1.74
47|3105-97-3|2.56|2.52|3.56|2.72|2.93
48|31080-68-9|N/A|2.26|2.37|2.32|2.32
49|31093-47-7|2.11|2.16|2.30|1.87|2.11
50|311-28-4|N/A|N/A|1.74|2.82|2.28
51|311-44-4|3.97|3.80|4.67|4.06|4.17
52|311-45-5|5.18|5.13|4.89|4.57|4.86
53|311-47-7|4.49|4.31|4.31|4.61|4.41
54|311-89-7|N/A|N/A|3.54|3.32|3.43
55|31112-62-6|N/A|N/A|2.47|2.09|2.28
56|3112-85-4|2.03|1.91|1.95|1.93|1.93
57|31138-65-5|N/A|0.65|0.88|1.03|0.86
58|31143-55-2|2.31|2.22|2.38|2.43|2.34
59|3115-05-7|2.37|1.86|1.41|2.08|1.79
60|3115-68-2|N/A|N/A|N/A|2.60|N/A
61|312-73-2|3.82|3.83|3.81|3.74|3.79
62|312-94-7|N/A|N/A|2.10|2.02|2.06
63|3120-74-9|1.66|2.02|2.41|2.00|2.14
64|3121-61-7|2.51|2.37|2.47|2.39|2.41
65|31218-83-4|3.65|3.67|3.09|4.33|3.70
66|31225-17-9|2.08|1.94|1.44|1.69|1.69
67|31230-24-7|2.18|2.50|2.42|2.27|2.40
68|31251-03-3|N/A|3.78|3.11|2.76|3.22
69|313-67-7|3.27|2.96|2.76|4.11|3.28
70|3131-27-9|N/A|N/A|1.89|1.56|1.73
71|3132-99-8|2.22|2.19|1.84|1.97|2.00
72|31329-57-4|2.31|2.65|3.08|3.64|3.12
73|31333-64-9|5.04|4.77|4.33|5.14|4.75
74|31335-41-8|1.92|1.90|N/A|3.11|2.50
75|3134-12-1|1.83|2.01|2.10|2.35|2.15
76|314-03-4|2.73|2.95|2.35|2.92|2.74
77|314-40-9|N/A|2.93|1.84|2.60|2.46
78|314-42-1|N/A|2.81|2.22|2.44|2.49
79|3140-73-6|N/A|2.55|1.71|2.98|2.41
80|31430-15-6|2.09|2.31|2.39|2.48|2.40
81|31431-39-7|2.62|2.38|2.36|2.31|2.35
82|3147-75-9|N/A|1.99|2.17|2.08|2.08
83|314771-88-5|N/A|2.31|2.48|2.48|2.42
84|3148-72-9|N/A|2.04|1.98|2.15|2.06
85|315-18-4|4.20|3.58|3.56|3.68|3.61
86|315-22-0|3.69|3.69|3.66|3.74|3.70
87|315-72-0|2.52|2.53|2.65|2.89|2.69
88|315-80-0|3.13|3.03|2.23|2.46|2.57
89|3152-41-8|3.63|3.60|3.40|4.31|3.77
90|31570-04-4|N/A|N/A|1.43|1.92|1.68
91|3159-29-3|2.29|2.36|2.47|3.41|2.75
92|316-42-7|N/A|2.28|2.32|2.60|2.40
93|3160-37-0|1.68|1.75|2.11|2.64|2.17
94|31600-56-3|1.86|N/A|1.84|1.85|1.85
95|31635-40-2|N/A|N/A|2.26|3.92|3.09
96|3164-34-9|N/A|1.61|1.43|1.64|1.56
97|31643-49-9|2.31|2.37|2.70|3.14|2.74
98|31677-93-7|N/A|2.12|2.58|2.56|2.42
99|31684-63-6|N/A|2.21|1.91|1.78|1.97
100|31698-14-3|N/A|N/A|2.29|2.52|2.40
101|317-83-9|3.61|3.66|2.76|2.95|3.12
102|31717-87-0|2.03|2.89|3.05|2.31|2.75
103|3173-53-3|N/A|2.13|2.12|2.22|2.16
104|3173-72-6|N/A|1.46|2.01|1.52|1.66
105|3175-23-3|2.11|1.82|1.48|2.02|1.77
106|31775-20-9|N/A|N/A|1.99|2.98|2.49
107|31778-10-6|N/A|2.99|N/A|2.53|2.76
108|3179-63-3|1.69|1.43|1.62|1.06|1.37
109|3179-76-8|1.64|1.60|1.57|1.93|1.70
110|31793-07-4|2.86|2.74|3.43|3.25|3.14
111|318-98-9|2.59|2.40|2.27|2.10|2.26
112|3180-09-4|2.38|2.32|2.10|2.33|2.25
113|3182-02-3|N/A|2.76|3.40|2.37|2.84
114|31828-50-9|N/A|1.36|2.01|1.62|1.67
115|3184-13-2|N/A|1.59|1.53|1.40|1.51
116|31842-01-0|3.52|3.05|2.49|3.26|2.93
117|31848-11-0|2.17|2.28|1.66|2.59|2.17
118|31868-18-5|1.91|2.08|2.66|2.22|2.32
119|31876-38-7|N/A|N/A|2.92|2.28|2.60
120|31895-22-4|N/A|2.65|2.74|2.16|2.52
121|319-24-4|N/A|N/A|1.84|2.16|2.00
122|319-84-6|3.22|3.05|2.47|2.74|2.75
123|319-85-7|1.69|3.05|2.47|2.74|2.75
124|319-86-8|2.46|3.05|2.47|2.74|2.75
125|31900-04-6|N/A|N/A|3.01|1.86|2.43
126|31934-88-0|2.05|2.08|3.11|2.27|2.49
127|3194-55-6|N/A|2.46|2.04|2.44|2.31
128|320-60-5|2.00|1.91|1.73|1.56|1.73
129|3200-06-4|2.31|2.65|3.08|3.27|3.00
130|3204-27-1|3.66|3.72|3.15|3.47|3.45
131|3209-22-1|N/A|2.39|2.25|2.54|2.39
132|321-14-2|2.84|2.63|1.94|1.89|2.15
133|321-54-0|4.54|4.21|3.55|4.05|3.94
134|321-55-1|2.66|3.30|2.09|3.59|3.00
135|321-64-2|3.45|2.16|2.43|2.23|2.27
136|3214-64-0|2.80|2.69|3.12|3.29|3.03
137|32150-76-8|2.08|2.08|2.60|2.36|2.35
138|3218-36-8|N/A|2.10|1.98|1.84|1.97
139|322-79-2|2.79|3.57|2.36|3.78|3.24
140|32210-23-4|1.60|1.62|1.33|1.60|1.52
141|32221-81-1|N/A|1.53|1.51|1.80|1.61
142|32222-06-3|5.83|5.13|4.45|4.42|4.67
143|32226-69-0|2.94|2.93|2.86|1.80|2.53
144|3226-32-2|2.14|2.06|2.13|1.88|2.02
145|3226-36-6|N/A|2.01|2.42|N/A|2.21
146|32266-10-7|N/A|2.16|2.26|2.14|2.19
147|3234-85-3|N/A|1.99|1.20|1.51|1.56
148|32357-99-6|3.52|3.53|4.74|4.30|4.19
149|3238-40-2|N/A|N/A|1.81|2.01|1.91
150|32384-65-9|N/A|N/A|2.13|2.25|2.19
151|32385-11-8|N/A|1.63|1.80|1.62|1.68
152|32388-55-9|N/A|1.90|1.97|1.70|1.85
153|3244-90-4|2.92|3.33|3.14|4.31|3.59
154|32449-92-6|N/A|1.43|2.11|0.93|1.49
155|32462-30-9|N/A|1.70|1.90|2.14|1.91
156|3247-33-4|4.83|4.62|5.32|3.61|4.52
157|3249-68-1|N/A|1.22|1.23|1.35|1.26
158|325-85-9|3.71|N/A|4.28|2.79|3.53
159|32509-66-3|N/A|4.12|2.67|1.90|2.90
160|3252-43-5|2.91|2.91|2.94|3.12|2.99
161|32527-55-2|2.00|2.03|2.61|2.37|2.33
162|32539-83-6|N/A|2.57|1.99|2.46|2.34
163|3254-63-5|4.55|4.35|4.19|4.21|4.25
164|3254-89-5|2.58|2.69|2.75|2.56|2.66
165|32568-89-1|2.22|2.16|2.89|3.08|2.71
166|32588-54-8|2.24|2.38|2.11|1.99|2.16
167|32588-76-4|N/A|N/A|6.12|4.23|5.18
168|326-61-4|1.97|1.96|1.88|1.92|1.92
169|3261-53-8|4.43|4.50|4.70|4.64|4.61
170|32630-50-5|N/A|N/A|2.06|2.19|2.13
171|3266-23-7|N/A|1.99|1.82|1.66|1.82
172|32666-97-0|1.91|1.97|2.15|2.26|2.13
173|3268-49-3|2.17|2.07|1.78|1.62|1.82
174|3268-87-9|5.66|5.71|5.61|5.57|5.63
175|327-19-5|4.80|4.32|4.19|4.46|4.32
176|327-78-6|N/A|2.17|2.26|1.76|2.06
177|327-92-4|3.61|3.38|2.91|3.19|3.16
178|327-98-0|4.35|4.31|3.71|3.54|3.85
179|3270-86-8|4.82|4.25|4.31|4.39|4.32
180|3276-41-3|2.10|2.08|2.62|2.02|2.24
181|32764-98-0|N/A|1.55|N/A|1.48|1.52
182|32765-81-4|N/A|N/A|2.18|2.82|2.50
183|3277-26-7|N/A|1.57|1.70|1.55|1.61
184|32773-96-9|1.79|2.09|1.84|3.36|2.43
185|3278-46-4|1.86|2.25|2.34|2.72|2.44
186|32780-64-6|N/A|2.57|2.49|3.39|2.82
187|32784-82-0|N/A|2.29|1.68|2.83|2.27
188|3279-46-7|3.53|3.43|3.49|2.89|3.27
189|3279-62-7|3.48|3.25|3.54|2.46|3.08
190|32795-47-4|2.95|2.86|2.44|2.92|2.74
191|328-04-1|4.00|4.02|4.93|4.37|4.44
192|328-84-7|1.87|1.90|1.57|1.60|1.69
193|32808-51-8|3.39|2.92|2.80|3.31|3.01
194|32808-52-9|3.39|2.92|2.80|3.31|3.01
195|32809-16-8|1.61|1.58|2.83|2.13|2.18
196|3282-00-6|3.07|3.08|3.08|3.58|3.25
197|3282-85-7|N/A|2.33|1.84|2.12|2.10
198|32828-81-2|2.10|2.22|2.57|3.48|2.76
199|32838-28-1|1.42|1.63|2.08|2.13|1.95
200|32852-92-9|1.71|1.92|2.23|2.20|2.12
201|3286-46-2|N/A|N/A|2.29|2.67|2.48
202|32861-85-1|1.24|1.68|3.26|2.11|2.35
203|32887-01-7|N/A|1.99|2.84|1.95|2.26
204|32887-03-9|N/A|2.16|3.43|1.95|2.51
205|32889-48-8|2.94|2.22|2.48|2.53|2.41
206|3289-28-9|1.60|1.57|1.29|1.28|1.38
207|329-01-1|2.28|2.26|2.17|1.72|2.05
208|329-21-5|3.33|3.33|3.10|3.56|3.33
209|3290-92-4|1.75|1.70|1.37|1.57|1.55
211|32976-88-8|2.18|2.36|2.35|2.49|2.40
212|32986-56-4|N/A|1.27|1.81|1.62|1.57
213|32991-48-3|2.70|2.95|2.34|2.47|2.59
214|330-54-1|2.36|2.17|2.80|2.48|2.48
215|330-55-2|2.34|2.27|2.66|2.23|2.38
216|330-64-3|3.07|3.13|3.48|3.50|3.37
217|33005-95-7|3.16|3.11|2.91|3.12|3.05
218|3302-10-1|N/A|1.41|1.70|1.70|1.60
219|33021-02-2|N/A|1.90|2.00|2.13|2.01
220|33089-61-1|2.87|3.03|3.26|3.52|3.27
221|3309-68-0|4.99|5.00|5.09|4.55|4.88
222|3309-87-3|3.40|3.27|3.62|3.87|3.58
223|33100-27-5|2.19|2.28|2.31|2.02|2.20
224|33178-86-8|2.73|N/A|2.19|3.62|2.90
225|3319-31-1|N/A|1.65|1.26|1.11|1.34
226|332-35-4|4.26|4.02|4.18|4.47|4.22
227|33207-44-2|N/A|N/A|2.12|3.03|2.57
228|33213-65-9|3.23|3.52|4.76|3.34|3.88
229|3322-93-8|2.12|2.03|N/A|2.76|2.40
230|33229-34-4|N/A|2.06|2.61|2.30|2.32
231|33237-74-0|N/A|2.72|2.76|3.60|3.03
232|33245-39-5|2.08|2.20|2.40|1.76|2.12
233|3328-33-4|2.96|3.14|3.27|3.09|3.17
234|33286-22-5|N/A|2.44|2.51|2.64|2.53
235|333-20-0|N/A|N/A|N/A|1.90|N/A
236|333-29-9|4.29|4.12|3.62|4.23|3.99
237|333-40-4|3.69|3.70|3.59|3.45|3.58
238|333-41-5|3.66|3.52|3.64|2.95|3.37
239|333-43-7|3.75|3.76|3.23|3.69|3.56
240|3332-27-2|N/A|3.26|3.10|2.91|3.09
241|3333-52-6|3.70|3.48|2.62|2.76|2.95
242|33330-89-1|3.54|3.62|3.48|3.77|3.62
243|33330-91-5|3.55|3.43|3.74|2.82|3.33
244|33353-30-9|2.63|2.28|2.30|2.05|2.21
245|33354-22-2|2.71|2.19|2.14|2.41|2.24
246|3337-71-1|2.06|2.10|1.97|2.02|2.03
247|3337-87-9|2.51|2.06|2.59|2.82|2.49
248|33376-05-5|N/A|2.55|1.91|2.70|2.39
249|3338-24-7|1.62|1.99|2.00|2.53|2.18
250|33386-08-2|N/A|2.85|2.49|3.65|3.00