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Table 5 The structure ranking for the 100 Double and Single Agreement challenges based on comparison of experimental versus predicted shifts.

From: Blind trials of computer-assisted structure elucidation software

  Structure Rank 13C Deviation (ppm) 13C STDD (ppm)
Minimum 1 0.04 1.21
Maximum 80 2.77 3.33
Average 2.5 2.17 3.18
  1. The13C deviation is an average of all differences between the experimental and predicted13C chemical shifts whereas STDD is the standard deviation between all the experimental and predicted 13C chemical shifts.