Solving the puzzle: Simulation of multivariate data with control over the structure of columns and rows using the two-sided orthogonal procrustes problem
{"title":"Solving the puzzle: Simulation of multivariate data with control over the structure of columns and rows using the two-sided orthogonal procrustes problem","authors":"Francisco Arteaga , José Camacho , Alberto Ferrer","doi":"10.1016/j.chemolab.2025.105556","DOIUrl":null,"url":null,"abstract":"<div><div>Researchers interested in developing new multivariate statistical methods often need to be able to generate multivariate datasets with specific characteristics to test the effectiveness of their data analysis algorithms under specific conditions.</div><div>In this paper, we present a family of methods for generating multivariate centred datasets by simultaneously controlling features of the cross-product matrices <span><math><mrow><msup><mi>X</mi><mo>⊤</mo></msup><mi>X</mi></mrow></math></span> and <span><math><mrow><mi>X</mi><msup><mi>X</mi><mo>⊤</mo></msup></mrow></math></span>. This provides an interesting trade-off to control for the variance structure in the data, important for the family of algorithms that operate on the data matrix, like, e.g., Principal Component Analysis, and control for the distances among objects, important for algorithms that operate on the distance matrix, like Multidimensional Scaling. The proposed methods form a general framework that can be understood as a jigsaw puzzle, joining pieces obtained from the spectral decomposition of a target covariance matrix and the singular value decomposition of a target data matrix. These methods have in common that they are derived from a two-sided orthogonal Procrustes problem.</div></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"268 ","pages":"Article 105556"},"PeriodicalIF":3.8000,"publicationDate":"2026-01-15","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/S0169743925002412","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/10/30 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"AUTOMATION & CONTROL SYSTEMS","Score":null,"Total":0}
引用次数: 0
Abstract
Researchers interested in developing new multivariate statistical methods often need to be able to generate multivariate datasets with specific characteristics to test the effectiveness of their data analysis algorithms under specific conditions.
In this paper, we present a family of methods for generating multivariate centred datasets by simultaneously controlling features of the cross-product matrices and . This provides an interesting trade-off to control for the variance structure in the data, important for the family of algorithms that operate on the data matrix, like, e.g., Principal Component Analysis, and control for the distances among objects, important for algorithms that operate on the distance matrix, like Multidimensional Scaling. The proposed methods form a general framework that can be understood as a jigsaw puzzle, joining pieces obtained from the spectral decomposition of a target covariance matrix and the singular value decomposition of a target data matrix. These methods have in common that they are derived from a two-sided orthogonal Procrustes problem.
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.