| Autor: |
Alexey L. Pomerantsev, Oxana Ye. Rodionova, Sergei Zhilin, Sergey Kucheryavskiy |
| Jazyk: |
angličtina |
| Rok vydání: |
2020 |
| Předmět: |
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| Zdroj: |
Kucheryavskiy, S, Zhilin, S, Rodionova, O & Pomerantsev, A 2020, ' Procrustes Cross-Validation—A Bridge between Cross-Validation and Independent Validation Sets ', Analytical Chemistry, vol. 92, no. 17, pp. 11842-11850 . https://doi.org/10.1021/acs.analchem.0c02175 |
| DOI: |
10.1021/acs.analchem.0c02175 |
| Popis: |
In this paper, we propose a new approach for validation of chemometric models. It is based on k-fold cross-validation algorithm, but in contrast to conventional cross-validation, our approach makes it possible to create a new dataset, which carries sampling uncertainty estimated by the cross-validation procedure. This dataset, called a pseudo-validation set, can be used similar to an independent test set, giving a possibility to compute residual distances, explained variance, scores, and other results, which cannot be obtained in the conventional cross-validation. The paper describes theoretical details of the proposed approach and its implementation as well as presents experimental results obtained using simulated and real chemical datasets. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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