Moving window sparse partial least squares method and its application in spectral data

IF 3.7 2区 化学 Q2 AUTOMATION & CONTROL SYSTEMS Chemometrics and Intelligent Laboratory Systems Pub Date : 2024-07-16 DOI:10.1016/j.chemolab.2024.105178
Zhenghui Feng , Hanli Jiang , Ruiqi Lin , Wanying Mu
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Abstract

With the advancement of data science and technology, the complexity and diversity of data have increased. Challenges arise when dealing with a larger number of variables than the sample size or the presence of multicollinearity due to strong correlations among variables. In this paper, we propose a moving window sparse partial least squares method that combines the sliding interval technique with sparse partial least squares. By utilizing sliding interval partial least squares regression to identify the optimal interval and incorporating sparse partial least squares for variable selection, the proposed method offers innovations compared to traditional partial least squares (PLS) approaches. Monte Carlo simulations demonstrate its performance in variable selection and model prediction. We apply the method to seawater spectral data, predicting the concentration of chemical Oxygen demand. The results show that the method not only selects reasonable spectral wavelength intervals but also enhances predictive performance.

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移动窗稀疏偏最小二乘法及其在频谱数据中的应用
随着数据科学和技术的发展,数据的复杂性和多样性不断增加。当处理的变量数量超过样本量,或变量之间存在强相关性导致的多重共线性时,就会出现挑战。在本文中,我们提出了一种移动窗口稀疏偏最小二乘法,它结合了滑动区间技术和稀疏偏最小二乘法。通过利用滑动区间偏最小二乘法回归来确定最佳区间,并结合稀疏偏最小二乘法进行变量选择,与传统的偏最小二乘法(PLS)相比,本文提出的方法具有创新性。蒙特卡罗模拟证明了该方法在变量选择和模型预测方面的性能。我们将该方法应用于海水光谱数据,预测化学需氧量的浓度。结果表明,该方法不仅能选择合理的光谱波长区间,还能提高预测性能。
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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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