{"title":"Spectra data calibration based on deep residual modeling of independent component regression","authors":"Junhua Zheng , Zeyu Yang , Zhiqiang Ge","doi":"10.1016/j.chemolab.2024.105270","DOIUrl":null,"url":null,"abstract":"<div><div>Independent component regression (ICR) has recently become quite popular in spectra data calibration, due to its advantages in non-Gaussian data modeling and high-order statistics feature extraction. Inspired by the idea of deep learning, this paper extends the basic ICR model to the deep form by introducing a layer-wise residual learning strategy. Based on the residual information generated from last layer of the deep learning model, more and more different patterns of independent components can be extracted layer-by-layer. Then, a further information compression step is taken to combine and also to condense those independent components obtained from different layers of the deep model. Two detailed benchmark case studies are implemented to evaluate the calibration performance of the develop model, based on which the effectiveness of both layer-by-layer component extraction and further information compression are well confirmed.</div></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"255 ","pages":"Article 105270"},"PeriodicalIF":3.7000,"publicationDate":"2024-11-05","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/S0169743924002107","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
Independent component regression (ICR) has recently become quite popular in spectra data calibration, due to its advantages in non-Gaussian data modeling and high-order statistics feature extraction. Inspired by the idea of deep learning, this paper extends the basic ICR model to the deep form by introducing a layer-wise residual learning strategy. Based on the residual information generated from last layer of the deep learning model, more and more different patterns of independent components can be extracted layer-by-layer. Then, a further information compression step is taken to combine and also to condense those independent components obtained from different layers of the deep model. Two detailed benchmark case studies are implemented to evaluate the calibration performance of the develop model, based on which the effectiveness of both layer-by-layer component extraction and further information compression are well confirmed.
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.