{"title":"结合CenFormer和PLS回归的馏分油快速分类和性质预测集成框架","authors":"Yifan Wang , Xisong Chen , Lei Jiang , Yunyun Hu","doi":"10.1016/j.chemolab.2025.105530","DOIUrl":null,"url":null,"abstract":"<div><div>Rapid and accurate classification and property prediction of distillate oil are essential for intelligent quality control and process optimization in modern refineries. Traditional methods, such as spectral analysis with chemometrics, are widely applied, but heavily depend on manual feature engineering and offer limited representation capacities. Recent advances in deep learning have shown promise for oil analysis, yet existing models often struggle to jointly capture fine-grained local patterns and long-range spectral dependencies, and rarely optimize feature space geometry. To address these challenges, an integrated framework is proposed, integrating spectral preprocessing, a dual-branch CenFormer model, a joint loss function, and dynamic property prediction. Spectral preprocessing is employed to sharpen spectral features by applying baseline correction, spectral truncation, and vector normalization. The CenFormer model leverages a CNN-Transformer dual-branch architecture, enabling the simultaneous capture of fine-grained local patterns and long-range spectral dependencies. A joint loss function, combining softmax and center loss, enforces intra-class compactness and inter-class separability, thereby improving feature discriminability. For property prediction, a similarity-based sample selection strategy is performed, followed by PLS regression, to enable adaptive modeling of physicochemical attributes. Experimental results demonstrate the effectiveness of the framework, achieving a classification accuracy of 99.51 %, low RMSEs and rRMSEs, and high <span><math><mrow><msup><mi>R</mi><mn>2</mn></msup></mrow></math></span> in property prediction, highlighting its potential for rapid and reliable spectral analysis in industrial applications.</div></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"267 ","pages":"Article 105530"},"PeriodicalIF":3.8000,"publicationDate":"2025-09-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"An integrated framework combining CenFormer and PLS regression for rapid distillate oil classification and property prediction\",\"authors\":\"Yifan Wang , Xisong Chen , Lei Jiang , Yunyun Hu\",\"doi\":\"10.1016/j.chemolab.2025.105530\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Rapid and accurate classification and property prediction of distillate oil are essential for intelligent quality control and process optimization in modern refineries. Traditional methods, such as spectral analysis with chemometrics, are widely applied, but heavily depend on manual feature engineering and offer limited representation capacities. Recent advances in deep learning have shown promise for oil analysis, yet existing models often struggle to jointly capture fine-grained local patterns and long-range spectral dependencies, and rarely optimize feature space geometry. To address these challenges, an integrated framework is proposed, integrating spectral preprocessing, a dual-branch CenFormer model, a joint loss function, and dynamic property prediction. Spectral preprocessing is employed to sharpen spectral features by applying baseline correction, spectral truncation, and vector normalization. The CenFormer model leverages a CNN-Transformer dual-branch architecture, enabling the simultaneous capture of fine-grained local patterns and long-range spectral dependencies. A joint loss function, combining softmax and center loss, enforces intra-class compactness and inter-class separability, thereby improving feature discriminability. For property prediction, a similarity-based sample selection strategy is performed, followed by PLS regression, to enable adaptive modeling of physicochemical attributes. Experimental results demonstrate the effectiveness of the framework, achieving a classification accuracy of 99.51 %, low RMSEs and rRMSEs, and high <span><math><mrow><msup><mi>R</mi><mn>2</mn></msup></mrow></math></span> in property prediction, highlighting its potential for rapid and reliable spectral analysis in industrial applications.</div></div>\",\"PeriodicalId\":9774,\"journal\":{\"name\":\"Chemometrics and Intelligent Laboratory Systems\",\"volume\":\"267 \",\"pages\":\"Article 105530\"},\"PeriodicalIF\":3.8000,\"publicationDate\":\"2025-09-05\",\"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/S0169743925002151\",\"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/S0169743925002151","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"AUTOMATION & CONTROL SYSTEMS","Score":null,"Total":0}
An integrated framework combining CenFormer and PLS regression for rapid distillate oil classification and property prediction
Rapid and accurate classification and property prediction of distillate oil are essential for intelligent quality control and process optimization in modern refineries. Traditional methods, such as spectral analysis with chemometrics, are widely applied, but heavily depend on manual feature engineering and offer limited representation capacities. Recent advances in deep learning have shown promise for oil analysis, yet existing models often struggle to jointly capture fine-grained local patterns and long-range spectral dependencies, and rarely optimize feature space geometry. To address these challenges, an integrated framework is proposed, integrating spectral preprocessing, a dual-branch CenFormer model, a joint loss function, and dynamic property prediction. Spectral preprocessing is employed to sharpen spectral features by applying baseline correction, spectral truncation, and vector normalization. The CenFormer model leverages a CNN-Transformer dual-branch architecture, enabling the simultaneous capture of fine-grained local patterns and long-range spectral dependencies. A joint loss function, combining softmax and center loss, enforces intra-class compactness and inter-class separability, thereby improving feature discriminability. For property prediction, a similarity-based sample selection strategy is performed, followed by PLS regression, to enable adaptive modeling of physicochemical attributes. Experimental results demonstrate the effectiveness of the framework, achieving a classification accuracy of 99.51 %, low RMSEs and rRMSEs, and high in property prediction, highlighting its potential for rapid and reliable spectral analysis in industrial applications.
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.