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Table 2 Results of 8 single-blind trials.

From: Blind trials of computer-assisted structure elucidation software

Computer-assisted

Molecular Formula

MW (Da)

RDBE

Example 1

C10H10O2N2

190.2

7

Example 2

C13H10O5

246.2

9

Example 3

C31H47NO11

609.7

9

Example 4

C30H42O9

532.6

10

Example 5

C15H16O4

260.3

8

Example 6

C36H60N6O7S

721.0

10

Example 7

C24H34O9

465.5

8

Example 8

C25H25NO7

451.5

13

  1. Molecular formulae, molecular weights and RDBE values of compounds.