Arnoud Jochemsen , Gry Alfredsen , Harald Martens , Ingunn Burud
{"title":"探索使用扩展乘法散射校正法校正真菌腐朽木材的近红外光谱","authors":"Arnoud Jochemsen , Gry Alfredsen , Harald Martens , Ingunn Burud","doi":"10.1016/j.chemolab.2024.105187","DOIUrl":null,"url":null,"abstract":"<div><p>Extended Multiplicative Signal Correction (EMSC) is a multivariate linear modelling technique for multi-channel measurements that can identify and correct for different types of systematic variation patterns, known or unknown. It is typically used for pre-processing to separate light absorbance spectra, obtained by diffuse reflectance of intact samples, into three main sources of variation: additive variations due to chemical composition (≈Beer's law), mixed multiplicative and additive variations due to physical light scattering (≈Lambert's law) and more or less random measurement noise. The present work evaluates the use of EMSC to pre-process near infrared spectra obtained by hyperspectral imaging of Scots pine sapwood, inoculated with two different basidiomycete fungi and at various degradation stages. The spectral changes due to fungal decay and resulting mass loss are assessed by interpretation of the EMSC parameters and the partial least squares regression (PLSR) results. Including a cellulose (analyte) or bound water (interferent) spectral profile in the EMSC pre-processing model generally improves the predictive performance of the PLS modelling, but it can also make it worse. The inclusion of the additional polynomial baselines does not necessarily lead to a better separation of the physical and chemical effects present in the spectra. The estimated EMSC parameters provide insight into the differences in decay mechanisms. A detailed analysis of the EMSC results highlights advantages and disadvantages of using a complex pre-processing model.</p></div>","PeriodicalId":9774,"journal":{"name":"Chemometrics and Intelligent Laboratory Systems","volume":"252 ","pages":"Article 105187"},"PeriodicalIF":3.7000,"publicationDate":"2024-07-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S0169743924001278/pdfft?md5=539eb3ac5e36684f422400bcc2d57271&pid=1-s2.0-S0169743924001278-main.pdf","citationCount":"0","resultStr":"{\"title\":\"Exploring the use of extended multiplicative scattering correction for near infrared spectra of wood with fungal decay\",\"authors\":\"Arnoud Jochemsen , Gry Alfredsen , Harald Martens , Ingunn Burud\",\"doi\":\"10.1016/j.chemolab.2024.105187\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Extended Multiplicative Signal Correction (EMSC) is a multivariate linear modelling technique for multi-channel measurements that can identify and correct for different types of systematic variation patterns, known or unknown. It is typically used for pre-processing to separate light absorbance spectra, obtained by diffuse reflectance of intact samples, into three main sources of variation: additive variations due to chemical composition (≈Beer's law), mixed multiplicative and additive variations due to physical light scattering (≈Lambert's law) and more or less random measurement noise. The present work evaluates the use of EMSC to pre-process near infrared spectra obtained by hyperspectral imaging of Scots pine sapwood, inoculated with two different basidiomycete fungi and at various degradation stages. The spectral changes due to fungal decay and resulting mass loss are assessed by interpretation of the EMSC parameters and the partial least squares regression (PLSR) results. Including a cellulose (analyte) or bound water (interferent) spectral profile in the EMSC pre-processing model generally improves the predictive performance of the PLS modelling, but it can also make it worse. The inclusion of the additional polynomial baselines does not necessarily lead to a better separation of the physical and chemical effects present in the spectra. The estimated EMSC parameters provide insight into the differences in decay mechanisms. A detailed analysis of the EMSC results highlights advantages and disadvantages of using a complex pre-processing model.</p></div>\",\"PeriodicalId\":9774,\"journal\":{\"name\":\"Chemometrics and Intelligent Laboratory Systems\",\"volume\":\"252 \",\"pages\":\"Article 105187\"},\"PeriodicalIF\":3.7000,\"publicationDate\":\"2024-07-21\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S0169743924001278/pdfft?md5=539eb3ac5e36684f422400bcc2d57271&pid=1-s2.0-S0169743924001278-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Chemometrics and Intelligent Laboratory Systems\",\"FirstCategoryId\":\"94\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0169743924001278\",\"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/S0169743924001278","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"AUTOMATION & CONTROL SYSTEMS","Score":null,"Total":0}
Exploring the use of extended multiplicative scattering correction for near infrared spectra of wood with fungal decay
Extended Multiplicative Signal Correction (EMSC) is a multivariate linear modelling technique for multi-channel measurements that can identify and correct for different types of systematic variation patterns, known or unknown. It is typically used for pre-processing to separate light absorbance spectra, obtained by diffuse reflectance of intact samples, into three main sources of variation: additive variations due to chemical composition (≈Beer's law), mixed multiplicative and additive variations due to physical light scattering (≈Lambert's law) and more or less random measurement noise. The present work evaluates the use of EMSC to pre-process near infrared spectra obtained by hyperspectral imaging of Scots pine sapwood, inoculated with two different basidiomycete fungi and at various degradation stages. The spectral changes due to fungal decay and resulting mass loss are assessed by interpretation of the EMSC parameters and the partial least squares regression (PLSR) results. Including a cellulose (analyte) or bound water (interferent) spectral profile in the EMSC pre-processing model generally improves the predictive performance of the PLS modelling, but it can also make it worse. The inclusion of the additional polynomial baselines does not necessarily lead to a better separation of the physical and chemical effects present in the spectra. The estimated EMSC parameters provide insight into the differences in decay mechanisms. A detailed analysis of the EMSC results highlights advantages and disadvantages of using a complex pre-processing model.
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.