J. Camacho , A.K. Smilde , E. Saccenti , J.A. Westerhuis , R. Bro
{"title":"All sparse PCA models are wrong, but some are useful. Part III: Model interpretation","authors":"J. Camacho , A.K. Smilde , E. Saccenti , J.A. Westerhuis , R. Bro","doi":"10.1016/j.chemolab.2025.105498","DOIUrl":null,"url":null,"abstract":"<div><div>Sparse Principal Component Analysis (sPCA) is a popular matrix factorization that combines variance maximization and sparsity with the ultimate goal of improving data interpretation. In this series of papers we show that the factorization with sPCA can be complex to interpret even when confronted with simple data. In the first paper in this series, we demonstrated that sPCA models have limitations with respect to factorizing sparse and noise-free data accurately when loadings are overlapping. In the second paper, we showed that sPCA algorithms based on deflation can generate artifacts in high order components. We also show that scores orthogonalization and the incorporation of orthonormal loadings are suitable means to avoid large artifacts. Both approaches constrain the set of possible sPCA solutions in a very similar but poorly understood way. In particular, we study in this paper the sPCA solution by Zou et al., which according to our results represent the best sPCA algorithm of those considered in the series. Here, we provide new derivations on the model equations, the computation and interpretation of the model parameters and the selection of metaparemeters in practical cases, making sPCA an even more powerful data modeling tool.</div></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"266 ","pages":"Article 105498"},"PeriodicalIF":3.8000,"publicationDate":"2025-08-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemometrics and Intelligent Laboratory Systems","FirstCategoryId":"94","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0169743925001832","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"AUTOMATION & CONTROL SYSTEMS","Score":null,"Total":0}
引用次数: 0
Abstract
Sparse Principal Component Analysis (sPCA) is a popular matrix factorization that combines variance maximization and sparsity with the ultimate goal of improving data interpretation. In this series of papers we show that the factorization with sPCA can be complex to interpret even when confronted with simple data. In the first paper in this series, we demonstrated that sPCA models have limitations with respect to factorizing sparse and noise-free data accurately when loadings are overlapping. In the second paper, we showed that sPCA algorithms based on deflation can generate artifacts in high order components. We also show that scores orthogonalization and the incorporation of orthonormal loadings are suitable means to avoid large artifacts. Both approaches constrain the set of possible sPCA solutions in a very similar but poorly understood way. In particular, we study in this paper the sPCA solution by Zou et al., which according to our results represent the best sPCA algorithm of those considered in the series. Here, we provide new derivations on the model equations, the computation and interpretation of the model parameters and the selection of metaparemeters in practical cases, making sPCA an even more powerful data modeling tool.
期刊介绍:
Chemometrics and Intelligent Laboratory Systems publishes original research papers, short communications, reviews, tutorials and Original Software Publications reporting on development of novel statistical, mathematical, or computer techniques in Chemistry and related disciplines.
Chemometrics is the chemical discipline that uses mathematical and statistical methods to design or select optimal procedures and experiments, and to provide maximum chemical information by analysing chemical data.
The journal deals with the following topics:
1) Development of new statistical, mathematical and chemometrical methods for Chemistry and related fields (Environmental Chemistry, Biochemistry, Toxicology, System Biology, -Omics, etc.)
2) Novel applications of chemometrics to all branches of Chemistry and related fields (typical domains of interest are: process data analysis, experimental design, data mining, signal processing, supervised modelling, decision making, robust statistics, mixture analysis, multivariate calibration etc.) Routine applications of established chemometrical techniques will not be considered.
3) Development of new software that provides novel tools or truly advances the use of chemometrical methods.
4) Well characterized data sets to test performance for the new methods and software.
The journal complies with International Committee of Medical Journal Editors'' Uniform requirements for manuscripts.