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

IF 3.7 2区 化学 Q2 AUTOMATION & CONTROL SYSTEMS Chemometrics and Intelligent Laboratory Systems Pub Date : 2024-07-21 DOI:10.1016/j.chemolab.2024.105187
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 ,&nbsp;Gry Alfredsen ,&nbsp;Harald Martens ,&nbsp;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 ,&nbsp;Gry Alfredsen ,&nbsp;Harald Martens ,&nbsp;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}
引用次数: 0

摘要

扩展乘法信号校正(EMSC)是一种用于多通道测量的多元线性建模技术,可以识别和校正已知或未知的不同类型的系统变化模式。它通常用于预处理,将完整样品漫反射获得的光吸收光谱分成三个主要变化源:化学成分引起的加性变化(≈比尔定律)、物理光散射引起的乘性和加性混合变化(≈朗伯定律)以及或多或少的随机测量噪声。本研究评估了使用 EMSC 对苏格兰松树边材进行高光谱成像所获得的近红外光谱进行预处理的情况,苏格兰松树边材接种了两种不同的基枝真菌,处于不同的降解阶段。通过对 EMSC 参数和偏最小二乘回归 (PLSR) 结果的解释,评估了真菌腐烂引起的光谱变化以及由此导致的质量损失。在 EMSC 预处理模型中加入纤维素(分析物)或结合水(干扰物)光谱剖面图通常会提高 PLS 建模的预测性能,但也有可能使其变差。加入额外的多项式基线并不一定能更好地分离光谱中存在的物理和化学效应。估算的 EMSC 参数有助于深入了解衰变机制的差异。对 EMSC 结果的详细分析凸显了使用复杂预处理模型的优缺点。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
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.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
CiteScore
7.50
自引率
7.70%
发文量
169
审稿时长
3.4 months
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.
期刊最新文献
A flame image soft sensor for oxygen content prediction based on denoising diffusion probabilistic model Prediction of potential antitumor components in Ganoderma lucidum: A combined approach using machine learning and molecular docking Spectra data calibration based on deep residual modeling of independent component regression Enhanced CO2 leak detection in soil: High-fidelity digital colorimetry with machine learning and ACES AP0 Quantitative structure properties relationship (QSPR) analysis for physicochemical properties of nonsteroidal anti-inflammatory drugs (NSAIDs) usingVe degree-based reducible topological indices
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1