Probabilistic predictions for partial least squares using bootstrap
File(s)
Author(s)
Odgers, James
Kappatou, Chrysoula
Misener, Ruth
García Muñoz, Salvador
Filippi, Sarah
Type
Journal Article
Abstract
Modeling the uncertainty in partial least squares (PLS) is made difficult because of the nonlinear effect of the observed data on the latent space that the method finds. We present an approach, based on bootstrapping, that automatically accounts for these nonlinearities in the parameter uncertainty, allowing us to equally well represent confidence intervals for points lying close to or far away from the latent space. To show the opportunities of this approach, we develop applications in determining the Design Space for industrial processes and model the uncertainty of spectroscopy data. Our results show the benefits of our method for accounting for uncertainty far from the latent space for the purposes of Design Space identification, and match the performance of well established methods for spectroscopy data.
Date Issued
2023-07-01
Date Acceptance
2023-01-29
Citation
AIChE Journal, 2023, 69 (7), pp.1-16
ISSN
0001-1541
Publisher
Wiley
Start Page
1
End Page
16
Journal / Book Title
AIChE Journal
Volume
69
Issue
7
Copyright Statement
© 2023 The Authors. AIChE Journal published by Wiley Periodicals LLC on behalf of American Institute of Chemical Engineers.
This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
License URL
Identifier
https://aiche.onlinelibrary.wiley.com/doi/10.1002/aic.18071
Publication Status
Published
Article Number
ARTN e18071
Date Publish Online
2023-02-15