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Table 2 Comparison of performances of OCHEM models with the consensus model of Oprisiu et al.[3]for the prediction of bubble temperatures of mixtures

From: Modeling of non-additive mixture properties using the Online CHEmical database and Modeling environment (OCHEM)

  

“Mixtures out” validation

“Compounds out”

 

OCHEM

Ref [[3]]

OCHEM

Ref [[3]]

Training set

Q2

0.93 ± 0.01

0.95

0.92 ± 0.03

0.9

RMSE

6.2 ± 0.6

5.2

6.5 ± 0.5

7.0

Test set

Q2

0.92 ± 0.01

0.88

0.56 ± 0.06

0.4

RMSE

5.7 ± 0.3

5.9

19 ± 1

21.4

  1. Q2 – coefficient of determination.
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Journal of Cheminformatics

ISSN: 1758-2946

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