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. Author manuscript; available in PMC: 2017 Jun 20.
Published in final edited form as: Chem Res Toxicol. 2016 Jun 10;29(6):1051–1063. doi: 10.1021/acs.chemrestox.6b00096

Table 3.

Summary of the ISO Generated TNCO and Physical Design Parameter Variations Explained by PLSR for Groups 1, 2, and 5 by PLSR Componentsa

ISO TNCO variation explained by components physical variation explained by components correlation ISO TNCOSCORES vs physicalSCORES
group 1 2 3 1 2 3 1 2 3
1 0.251 0.146 0.213 0.389 0.311 0.175 0.923 0.739 0.678
2 0.385 0.068 0.197 0.471 0.354 0.067 0.880 0.353 0.652
5 0.372 0.211 0.067 0.379 0.321 0.115 0.822 0.837 0.735
a

Calculated correlations between the ISO generated TNCO yields and physical design parameters predicted from the PLSR model.