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Table 4 Results of 8 single-blind trials.

From: Blind trials of computer-assisted structure elucidation software

 

Position of Accepted Candidate

Number of Structures Generated

Spectral Processing Time (min.)

Generation Time (min.)

d13C HOSE (ppm)

stdd 13C (ppm)

Example 1

1

389

135

< 1

2.76

3.30

Example 2

1

50

Tabular

< 1

1.73

2.23

Example 3

1

9339

180

30

2.10

2.74

Example 4

1

388

180

6

2.20

3.05

Example 5

1

116

60

< 1

1.44

2.52

Example 6

1

9872

240

8

1.02

1.91

Example 7

1

127

120

< 1

0.84

1.07

Example 8

1

3224

120

60

1.82

2.08

  1. Numerical data. In most cases, raw experimental NMR data files were submitted. For example 2, the processed data were submitted in the form of a table.