{"title":"利用定量回归进行稳健的乘法散点校正","authors":"Bahram Hemmateenejad, Nabiollah Mobaraki, Knut Baumann","doi":"10.1002/cem.3589","DOIUrl":null,"url":null,"abstract":"A robust method for multiplicative scatter correction (MSC) in infrared spectroscopy is presented. Using quantile regression, the outlier wavelengths (concentration‐dependent wavelengths) that are irrelevant to the regression are identified and therefore excluded from the regression model. This new MCS method, which could be implemented in its simple or extended form, is much simpler than the recently proposed methods and has only one hyperparameter (the quantile value) to be adjusted. To achieve this, a scoring function based on residual analysis can automatically determine the correct quantile value. The method is first explained using simulation data sets and then its validation is explained by analysing some experimental data sets. It was found that our new method can perform well in the presence of strong outlying variables. On the other hand, when the data sets are not associated outlying wavelengths, this method behaves similarly to the conventional MSC method.","PeriodicalId":15274,"journal":{"name":"Journal of Chemometrics","volume":null,"pages":null},"PeriodicalIF":2.3000,"publicationDate":"2024-08-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Robust Multiplicative Scatter Correction Using Quantile Regression\",\"authors\":\"Bahram Hemmateenejad, Nabiollah Mobaraki, Knut Baumann\",\"doi\":\"10.1002/cem.3589\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"A robust method for multiplicative scatter correction (MSC) in infrared spectroscopy is presented. Using quantile regression, the outlier wavelengths (concentration‐dependent wavelengths) that are irrelevant to the regression are identified and therefore excluded from the regression model. This new MCS method, which could be implemented in its simple or extended form, is much simpler than the recently proposed methods and has only one hyperparameter (the quantile value) to be adjusted. To achieve this, a scoring function based on residual analysis can automatically determine the correct quantile value. The method is first explained using simulation data sets and then its validation is explained by analysing some experimental data sets. It was found that our new method can perform well in the presence of strong outlying variables. On the other hand, when the data sets are not associated outlying wavelengths, this method behaves similarly to the conventional MSC method.\",\"PeriodicalId\":15274,\"journal\":{\"name\":\"Journal of Chemometrics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.3000,\"publicationDate\":\"2024-08-06\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemometrics\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.1002/cem.3589\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"SOCIAL WORK\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemometrics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1002/cem.3589","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"SOCIAL WORK","Score":null,"Total":0}
Robust Multiplicative Scatter Correction Using Quantile Regression
A robust method for multiplicative scatter correction (MSC) in infrared spectroscopy is presented. Using quantile regression, the outlier wavelengths (concentration‐dependent wavelengths) that are irrelevant to the regression are identified and therefore excluded from the regression model. This new MCS method, which could be implemented in its simple or extended form, is much simpler than the recently proposed methods and has only one hyperparameter (the quantile value) to be adjusted. To achieve this, a scoring function based on residual analysis can automatically determine the correct quantile value. The method is first explained using simulation data sets and then its validation is explained by analysing some experimental data sets. It was found that our new method can perform well in the presence of strong outlying variables. On the other hand, when the data sets are not associated outlying wavelengths, this method behaves similarly to the conventional MSC method.
期刊介绍:
The Journal of Chemometrics is devoted to the rapid publication of original scientific papers, reviews and short communications on fundamental and applied aspects of chemometrics. It also provides a forum for the exchange of information on meetings and other news relevant to the growing community of scientists who are interested in chemometrics and its applications. Short, critical review papers are a particularly important feature of the journal, in view of the multidisciplinary readership at which it is aimed.