{"title":"Full-spectrum LIBS quantitative analysis based on heterogeneous ensemble learning model","authors":"Xinyue Fang , Haoyang Yu , Qian Huang , Zhaohui Jiang , Dong Pan , Weihua Gui","doi":"10.1016/j.chemolab.2025.105321","DOIUrl":null,"url":null,"abstract":"<div><div>Laser-induced breakdown spectroscopy (LIBS) technology is widely used in fields such as analytical chemistry, materials science, and environmental monitoring. Modeling the quantitative relationship between component contents and spectral data is a key step in LIBS analysis. However, traditional regression methods commonly use individual regression model, which are difficult to comprehensively and reasonably utilize the information in the spectra, resulting in limitations in full-spectrum multicomponent regression. This paper proposes a heterogeneous ensemble learning (HEL) model, selecting four heterogeneous sub-models: CNN, Lasso, Boosting, and FNN, for full-spectrum LIBS quantitative regression analysis. HEL can fully leverage the strengths of different models by using Bayesian weighting strategy, thereby improving the performance of LIBS quantitative analysis. Experimental results show that the proposed HEL regression model has better accuracy and stability compared to the existing models.</div></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"257 ","pages":"Article 105321"},"PeriodicalIF":3.7000,"publicationDate":"2025-01-13","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/S0169743925000061","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
Laser-induced breakdown spectroscopy (LIBS) technology is widely used in fields such as analytical chemistry, materials science, and environmental monitoring. Modeling the quantitative relationship between component contents and spectral data is a key step in LIBS analysis. However, traditional regression methods commonly use individual regression model, which are difficult to comprehensively and reasonably utilize the information in the spectra, resulting in limitations in full-spectrum multicomponent regression. This paper proposes a heterogeneous ensemble learning (HEL) model, selecting four heterogeneous sub-models: CNN, Lasso, Boosting, and FNN, for full-spectrum LIBS quantitative regression analysis. HEL can fully leverage the strengths of different models by using Bayesian weighting strategy, thereby improving the performance of LIBS quantitative analysis. Experimental results show that the proposed HEL regression model has better accuracy and stability compared to the existing models.
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.