期刊
JOURNAL OF CHROMATOGRAPHY A
卷 1524, 期 -, 页码 298-302出版社
ELSEVIER
DOI: 10.1016/j.chroma.2017.09.050
关键词
QSRR modelling; External validation; Prediction error measures; Root mean squared error of prediction
资金
- Australian Research Council [LP120200700]
- Australian Commonwealth Government
- Australian Research Council [LP120200700] Funding Source: Australian Research Council
An analysis and comparison of the use of four commonly used error measures (mean absolute error, percentage mean absolute error, root mean square error, and percentage root mean square error) for evaluating the predictive ability of quantitative structure-retention relationships (QSRR) models is reported. These error measures are used for reporting errors in the prediction of retention time of external test analytes, that is, analytes not employed during model development. The error-based validation metrics were compared using a simple descriptive statistic, the sum of squared residuals (SSR) of outliers to the edge of an error window. The comparisons demonstrate that Percentage Root Mean Squared Error of Prediction (RMSEP) provides the best estimate of the predictive ability of a QSRR model, having the lowest SSR value of 20.43. Crown Copyright (C) 2017 Published by Elsevier B.V. All rights reserved.
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