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Validation of the predicted map with different techniques (point validation, prediction confidence analysis, and map-to-map comparison) confirmed that the output is reliable and can be used in various soil and environmental studies without major difficulties.
Specific support for all the steps of the QSAR model life cycle: building, validation, prediction and re-training.
eTOXlab, unlike other modeling software, provides specific support for all the steps of the QSAR model life cycle: building, validation, prediction and re-training, as it was shown in the Results section.
The calibration of PCR and PLS-1 models was evaluated by internal validation (prediction of compounds in its own designed training set of calibration) and by external validation over laboratory prepared mixtures and pharmaceutical preparations.
These calibration models were evaluated by internal validation (prediction of compounds in its own designed training set of calibration), by cross-validation (obtaining statistical parameters that show the efficiency for a calibration fit model) and by external validation over synthetic and pharmaceutical mixtures.
The calibration PCR and PLS-1 models were evaluated by internal validation (prediction of compounds in its own designed training set of calibration), by cross-validation (obtaining statistical parameters that show the efficiency for a calibration fit model) and by external validation over laboratory-prepared mixtures and pharmaceutical preparations.
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He also introduced major concepts in modern model evaluation such as external validation, predictions errors, simulation-based diagnostic, and posterior predictive check.
With external validation, predictions are calculated using the model with new data from an external dataset (i.e. different to that used in model development).
RMSEP root-mean-square-error of prediction, R 2 square of the correlation coefficient for the external validation predictions.
For true core promoter prediction validation, predictions should not be further than 50 bp from the actual TSS.
In the validation, predictions of Year 2 two-week average concentrations showed strong agreement with measured concentrations (R = 0.83 for PM2.5 and 0.79 for NO2).
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