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. Author manuscript; available in PMC: 2019 May 15.
Published in final edited form as: Talanta. 2018 Jan 11;182:371–379. doi: 10.1016/j.talanta.2018.01.022

Table 1.

Summary model performance statistics of all three models

EPI Suite™ logP ACD/ChromGenius OPERA-RT
Training Set (n = 78)
  R2 0.66 0.81 0.86
  RMSE (min) 5.58 4.18 3.56
  Absolute Mean Error (min) 4.71 3.25 2.88
Test Set (n = 19)
  R2 0.69 0.92 0.83
  RMSE (min) 5.14 2.66 3.86
  Absolute Mean Error (min) 4.41 2.36 3.28
Combined Set (n = 97)
  R2 0.66 0.83 0.86
  RMSE (min) 5.50 3.93 3.60
  Absolute Mean Error (min) 4.65 3.03 2.93

R2 = coefficient of determination, RMSE = root mean squared error