Can We Trust Score Plots?
In this paper, we discuss the validity of using score plots of component models such as partial least squares regression, especially when these models are used for building classification models, and models derived from partial least squares regression for discriminant analysis (PLS-DA). Using examp...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-07-01
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| Series: | Metabolites |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2218-1989/10/7/278 |
| _version_ | 1827713514646536192 |
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| author | Marta Bevilacqua Rasmus Bro |
| author_facet | Marta Bevilacqua Rasmus Bro |
| author_sort | Marta Bevilacqua |
| collection | DOAJ |
| description | In this paper, we discuss the validity of using score plots of component models such as partial least squares regression, especially when these models are used for building classification models, and models derived from partial least squares regression for discriminant analysis (PLS-DA). Using examples and simulations, it is shown that the currently accepted practice of showing score plots from calibration models may give misleading interpretations. It is suggested and shown that the problem can be solved by replacing the currently used calibrated score plots with cross-validated score plots. |
| first_indexed | 2024-03-10T18:37:00Z |
| format | Article |
| id | doaj.art-dfaf5902d2064af29c52d9d86bf5da1b |
| institution | Directory Open Access Journal |
| issn | 2218-1989 |
| language | English |
| last_indexed | 2024-03-10T18:37:00Z |
| publishDate | 2020-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metabolites |
| spelling | doaj.art-dfaf5902d2064af29c52d9d86bf5da1b2023-11-20T06:09:56ZengMDPI AGMetabolites2218-19892020-07-0110727810.3390/metabo10070278Can We Trust Score Plots?Marta Bevilacqua0Rasmus Bro1Department of Food Science, University of Copenhagen, Rolighedsvej 26, 1958 Frederiksberg, DenmarkDepartment of Food Science, University of Copenhagen, Rolighedsvej 26, 1958 Frederiksberg, DenmarkIn this paper, we discuss the validity of using score plots of component models such as partial least squares regression, especially when these models are used for building classification models, and models derived from partial least squares regression for discriminant analysis (PLS-DA). Using examples and simulations, it is shown that the currently accepted practice of showing score plots from calibration models may give misleading interpretations. It is suggested and shown that the problem can be solved by replacing the currently used calibrated score plots with cross-validated score plots.https://www.mdpi.com/2218-1989/10/7/278overfittingscore plotsvalidation |
| spellingShingle | Marta Bevilacqua Rasmus Bro Can We Trust Score Plots? Metabolites overfitting score plots validation |
| title | Can We Trust Score Plots? |
| title_full | Can We Trust Score Plots? |
| title_fullStr | Can We Trust Score Plots? |
| title_full_unstemmed | Can We Trust Score Plots? |
| title_short | Can We Trust Score Plots? |
| title_sort | can we trust score plots |
| topic | overfitting score plots validation |
| url | https://www.mdpi.com/2218-1989/10/7/278 |
| work_keys_str_mv | AT martabevilacqua canwetrustscoreplots AT rasmusbro canwetrustscoreplots |