{"title":"用典型因式分解对多块方法进行基准测试","authors":"Stéphanie Bougeard , Caroline Peltier , Benoit Jaillais , Jean-Claude Boulet , Mohamed Hanafi","doi":"10.1016/j.chemolab.2024.105240","DOIUrl":null,"url":null,"abstract":"<div><div>Data measured on the same observations and organized in blocks of variables — from different measurement sources or deduced from topics specified by the user — are common in practice. Multiblock exploratory methods are useful tools to extract information from data in a reduced and interpretable common space. However, many methods have been proposed independently and the users are often lost in selecting the appropriate one, especially as they do not always lead to the same results or because outputs do not have the same form. For this purpose, the data decomposition by canonical factorization was introduced thus applied to some widely-used methods, CPCA, MCOA, MFA, STATIS and CCSWA. The methods were compared on simulated (resp. real) data whose structure is controlled (resp. known). Theoretical and practical results pinpoint that the block-structure must be carefully explored beforehand. The number of block-variables and the block-variance distribution along dimensions impacts the choice of the block-scaling. The observation-structure within and between blocks impacts the choice of the method. CPCA or MCOA mix common and specific information, STATIS highlights common structure only whereas CCSWA focuses on specific information. To enable these diagnoses, methods and proposed comparison tools are available on <span>R</span>, <span>Matlab</span> or <span>Galaxy</span>.</div></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"254 ","pages":"Article 105240"},"PeriodicalIF":3.7000,"publicationDate":"2024-10-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Benchmarking multiblock methods with canonical factorization\",\"authors\":\"Stéphanie Bougeard , Caroline Peltier , Benoit Jaillais , Jean-Claude Boulet , Mohamed Hanafi\",\"doi\":\"10.1016/j.chemolab.2024.105240\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Data measured on the same observations and organized in blocks of variables — from different measurement sources or deduced from topics specified by the user — are common in practice. Multiblock exploratory methods are useful tools to extract information from data in a reduced and interpretable common space. However, many methods have been proposed independently and the users are often lost in selecting the appropriate one, especially as they do not always lead to the same results or because outputs do not have the same form. For this purpose, the data decomposition by canonical factorization was introduced thus applied to some widely-used methods, CPCA, MCOA, MFA, STATIS and CCSWA. The methods were compared on simulated (resp. real) data whose structure is controlled (resp. known). Theoretical and practical results pinpoint that the block-structure must be carefully explored beforehand. The number of block-variables and the block-variance distribution along dimensions impacts the choice of the block-scaling. The observation-structure within and between blocks impacts the choice of the method. CPCA or MCOA mix common and specific information, STATIS highlights common structure only whereas CCSWA focuses on specific information. To enable these diagnoses, methods and proposed comparison tools are available on <span>R</span>, <span>Matlab</span> or <span>Galaxy</span>.</div></div>\",\"PeriodicalId\":9774,\"journal\":{\"name\":\"Chemometrics and Intelligent Laboratory Systems\",\"volume\":\"254 \",\"pages\":\"Article 105240\"},\"PeriodicalIF\":3.7000,\"publicationDate\":\"2024-10-02\",\"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/S0169743924001801\",\"RegionNum\":2,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"AUTOMATION & CONTROL SYSTEMS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Chemometrics and Intelligent Laboratory Systems","FirstCategoryId":"94","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0169743924001801","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"AUTOMATION & CONTROL SYSTEMS","Score":null,"Total":0}
Benchmarking multiblock methods with canonical factorization
Data measured on the same observations and organized in blocks of variables — from different measurement sources or deduced from topics specified by the user — are common in practice. Multiblock exploratory methods are useful tools to extract information from data in a reduced and interpretable common space. However, many methods have been proposed independently and the users are often lost in selecting the appropriate one, especially as they do not always lead to the same results or because outputs do not have the same form. For this purpose, the data decomposition by canonical factorization was introduced thus applied to some widely-used methods, CPCA, MCOA, MFA, STATIS and CCSWA. The methods were compared on simulated (resp. real) data whose structure is controlled (resp. known). Theoretical and practical results pinpoint that the block-structure must be carefully explored beforehand. The number of block-variables and the block-variance distribution along dimensions impacts the choice of the block-scaling. The observation-structure within and between blocks impacts the choice of the method. CPCA or MCOA mix common and specific information, STATIS highlights common structure only whereas CCSWA focuses on specific information. To enable these diagnoses, methods and proposed comparison tools are available on R, Matlab or Galaxy.
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.