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NMRBenefit - Detailed Output

A full detailed output of a purchased copy of NMRBenefit would look something like the file below:

Your version of NMRBenefit is configured to handle:
Maximum number of structures in SD-file: 30,000
Maximum number of HOSE-codes in SD-file: 600,000

Your reference collection consists of 261,929 entries
Total number of HOSE-codes: 3,001,010

Number of structures in your SD-file: 231
Number of HOSE-codes in your SD-file: 6455

  Desired quality of predictions for these entries with respect to your actual configuration of NMRPredict/CSEARCH-Databases

Predictions for your 231 SD-structures perform now at the levels listed below:
At level = 1: 35 predicted values from 6455(0.54%)
At level = 2: 92 predicted values from 6455(1.43%)
At level = 3: 138 predicted values from 6455(2.14%)
At level = 4: 147 predicted values from 6455(2.28%)
At level = 5: 6043 predicted values from 6455(93.62%)
This is the current prediction quality, if you are satisfied, don’t waste your time adding data

Now let’s step through, in order to see how much work has to be done .........

**** All predictions perform now at least at level 1
0 entries must be added (out of 231) to achieve level 1

1: Assign completely & add entry # 112 from your SD-file
2: Assign completely & add entry # 43 from your SD-file
3: Assign completely & add entry # 137 from your SD-file
4: Assign completely & add entry # 2 from your SD-file
5: Assign completely & add entry # 111 from your SD-file
6: Assign completely & add entry # 183 from your SD-file
7: Assign completely & add entry # 231 from your SD-file
8: Assign completely & add entry # 3 from your SD-file
9: Assign completely & add entry # 185 from your SD-file
10: Assign completely & add entry # 226 from your SD-file

**** All predictions perform now at least at level 2
10 entries must be added (out of 231) to always achieve level 2

11: Assign completely & add entry # 230 from your SD-file
12: Assign completely & add entry # 223 from your SD-file
13: Assign completely & add entry # 187 from your SD-file
14: Assign completely & add entry # 172 from your SD-file
15: Assign completely & add entry # 108 from your SD-file
16: Assign completely & add entry # 182 from your SD-file
17: Assign completely & add entry # 93 from your SD-file
18: Assign completely & add entry # 103 from your SD-file
19: Assign completely & add entry # 10 from your SD-file
20: Assign completely & add entry # 170 from your SD-file
21: Assign completely & add entry # 175 from your SD-file
22: Assign completely & add entry # 184 from your SD-file
23: Assign completely & add entry # 116 from your SD-file
24: Assign completely & add entry # 219 from your SD-file
25: Assign completely & add entry # 114 from your SD-file
26: Assign completely & add entry # 53 from your SD-file

**** All predictions perform now at least at level 3

26 entries must be added (out of 231) to always achieve level 3

27: Assign completely & add entry # 100 from your SD-file
28: Assign completely & add entry # 109 from your SD-file
29: Assign completely & add entry # 90 from your SD-file
30: Assign completely & add entry # 180 from your SD-file
31: Assign completely & add entry # 220 from your SD-file
32: Assign completely & add entry # 141 from your SD-file
33: Assign completely & add entry # 55 from your SD-file
34: Assign completely & add entry # 115 from your SD-file
35: Assign completely & add entry # 30 from your SD-file
36: Assign completely & add entry # 70 from your SD-file
37: Assign completely & add entry # 225 from your SD-file
38: Assign completely & add entry # 194 from your SD-file
39: Assign completely & add entry # 207 from your SD-file
40: Assign completely & add entry # 191 from your SD-file
41: Assign completely & add entry # 135 from your SD-file
42: Assign completely & add entry # 52 from your SD-file
43: Assign completely & add entry # 42 from your SD-file

**** All predictions perform now at least at level 4

43 entries must be added (out of 231) to always achieve level 4

44: Assign completely & add entry # 81 from your SD-file
45: Assign completely & add entry # 82 from your SD-file
46: Assign completely & add entry # 214 from your SD-file
47: Assign completely & add entry # 167 from your SD-file
48: Assign completely & add entry # 221 from your SD-file
49: Assign completely & add entry # 105 from your SD-file
50: Assign completely & add entry # 91 from your SD-file
51: Assign completely & add entry # 94 from your SD-file
52: Assign completely & add entry # 196 from your SD-file
53: Assign completely & add entry # 209 from your SD-file
54: Assign completely & add entry # 63 from your SD-file
55: Assign completely & add entry # 44 from your SD-file
56: Assign completely & add entry # 174 from your SD-file
57: Assign completely & add entry # 144 from your SD-file
58: Assign completely & add entry # 17 from your SD-file
59: Assign completely & add entry # 215 from your SD-file
60: Assign completely & add entry # 146 from your SD-file
61: Assign completely & add entry # 179 from your SD-file
62: Assign completely & add entry # 208 from your SD-file

**** All predictions perform now at least at level 5

62 entries must be added (out of 231) to always achieve level 5

Summary: Before using NMRBenefit all of your 231 compounds could be predicted at level 1

You need to add:
10 of your 231 compounds (4.33%) to always achieve level 2
26 of your 231 compounds (11.26%) to always achieve level 3
43 of your 231 compounds (18.61%) to always achieve level 4
62 of your 231 compounds (26.84%) to always achieve level 5