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QSAR models were calculated with the representation of the molecular structure by the simplified molecular input-line entry system.
The QSAR models were calculated with the representation of the molecular structure by simplified molecular input-line entry system and by the molecular graph.
The models were calculated with the Mplus 7 estimation program (Muthén and Muthén 2012).
3D models were calculated with the homology modeling software MODELLER [54] (version 9.5) using this alignment.
Kaplan-Meier survival analysis, logrank test and Cox proportional hazards models were calculated with functions from the R-package survfit.
For survival analysis, Cox proportional hazards models were calculated with corresponding p-values from the Wald test.
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The analytical equations of the collector geometry of all models are calculated with respect to the radius of the cylindrical water storage tank and the reflector rim angles.
As we observe the individuals repeatedly, the models are calculated with robust standard errors to account for clustering on the individual level.
Enthalpies and entropies in these models are calculated with the use of departure functions, ideal gas heat capacities from literature and the ideal gas state as reference state, as described in Reid 1984).
The sensitivity and specificity of significant models was calculated with Diagnostic Utility Statistics [ 10].
The pair-wise relationship matrix (K-matrix), which was further employed for population correction in the association models, was calculated with 1319 DArT markers using TASSEL 2.01[ 23].
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