Exploring the use of extended multiplicative scattering correction for near infrared spectra of wood with fungal decay

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
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Abstract

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.

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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
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。
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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.
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