{"title":"Visualized correlation and distance preserving dimensionality reduction method","authors":"Zhonghai He , Zhanbo Feng , Haoxiang Zhang , Xiaofang Zhang","doi":"10.1016/j.chemolab.2025.105406","DOIUrl":null,"url":null,"abstract":"<div><div>A large of existing dimensionality reduction methods are aimed at preserving some properties of data, which cannot take label information into account. With the aim of reduced low-dimensional coordinate is used as tool for timing judgment of model updating, the concentration information should be incorporated into dimensionality reduction procedure, which is presented and named as Visualized Correlation and Distance Preserving dimensionality reduction method. To address the difficulty of 2D coordinate and 1D label correlation computation, pairwise distance matrices in both the subspace and label space are computed and the strictly lower triangular parts of these matrices are extracted and vectorized in column-major order, resulting in two vectors so that correlation can be computed. Distance preservation term is included as sub-objective function to ensure the low distance dissimilarity between high and low coordinates. To reduce structural loss caused by sequential dimensionality reduction method, the projection matrix is concatenated to vector then optimized to ensure projection vectors are optimized synchronously. PCA transformation is continued to adjust the reduced coordinates to better suited for visual judgment.</div></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"262 ","pages":"Article 105406"},"PeriodicalIF":3.7000,"publicationDate":"2025-04-17","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/S0169743925000917","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
A large of existing dimensionality reduction methods are aimed at preserving some properties of data, which cannot take label information into account. With the aim of reduced low-dimensional coordinate is used as tool for timing judgment of model updating, the concentration information should be incorporated into dimensionality reduction procedure, which is presented and named as Visualized Correlation and Distance Preserving dimensionality reduction method. To address the difficulty of 2D coordinate and 1D label correlation computation, pairwise distance matrices in both the subspace and label space are computed and the strictly lower triangular parts of these matrices are extracted and vectorized in column-major order, resulting in two vectors so that correlation can be computed. Distance preservation term is included as sub-objective function to ensure the low distance dissimilarity between high and low coordinates. To reduce structural loss caused by sequential dimensionality reduction method, the projection matrix is concatenated to vector then optimized to ensure projection vectors are optimized synchronously. PCA transformation is continued to adjust the reduced coordinates to better suited for visual judgment.
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.