{"title":"Coupling randomisation and sparse modelling for the exploratory analysis of large hyperspectral datasets","authors":"Rosalba Calvini , José Manuel Amigo","doi":"10.1016/j.chemolab.2024.105118","DOIUrl":null,"url":null,"abstract":"<div><p>Sparse-based models are a powerful tools for data compression, variable reduction, and model complexity reduction. Nevertheless, their major issue is the high computational time needed in large matrices. This manuscript proposes, for the first time, to couple randomised decomposition as a first step before sparsity calculations, followed by a projection of the full data onto a reduced-sparse set of loadings that will drastically reduce the time needed for calculations and built models that are equally reliable as their sparse-based homologous. While this new approach might be valid for several scenarios (exploration, regression and classification), we will focus on exploration methods (like Principal Component Analysis – PCA) applied to large datasets of hyperspectral images. Two datasets of different complexity have been tested, and the benefits of the coupled randomisation and sparse PCA (rsPCA) are extensively studied.</p></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"248 ","pages":"Article 105118"},"PeriodicalIF":3.7000,"publicationDate":"2024-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0169743924000583/pdfft?md5=9376189f17f4e06ebcb4a11a7944f64d&pid=1-s2.0-S0169743924000583-main.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemometrics and Intelligent Laboratory Systems","FirstCategoryId":"94","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0169743924000583","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-based models are a powerful tools for data compression, variable reduction, and model complexity reduction. Nevertheless, their major issue is the high computational time needed in large matrices. This manuscript proposes, for the first time, to couple randomised decomposition as a first step before sparsity calculations, followed by a projection of the full data onto a reduced-sparse set of loadings that will drastically reduce the time needed for calculations and built models that are equally reliable as their sparse-based homologous. While this new approach might be valid for several scenarios (exploration, regression and classification), we will focus on exploration methods (like Principal Component Analysis – PCA) applied to large datasets of hyperspectral images. Two datasets of different complexity have been tested, and the benefits of the coupled randomisation and sparse PCA (rsPCA) are extensively studied.
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.