数据路径中的 PLS 多步回归

IF 3.7 2区 化学 Q2 AUTOMATION & CONTROL SYSTEMS Chemometrics and Intelligent Laboratory Systems Pub Date : 2024-06-17 DOI:10.1016/j.chemolab.2024.105167
Agnar Höskuldsson
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引用次数: 0

摘要

这里介绍的是一种将标准 PLS 回归扩展到路径中多个数据矩阵的程序。其基本思想是将数据矩阵路径转换为相互关联的回归。PLS 预测扩展为对路径中每个数据矩阵的多步预测。我们将研究我们能预测多远,即我们能在路径中 "看到 "多远。我们展示了如何将数据路径划分为若干部分,并在每个部分内进行多步预测。PLS 原理用于提出回归估计的标准。这些方法可用于监督工业化学/生物过程的复杂路径。图中展示了如何处理工业过程中常见的扩展和收缩路径。这些方法可用于对一般路径模型进行分析。举例简要说明了如何将结构方程模型(SEM)转换为顺序路径集合,并用现有方法进行分析。结果表明,SEM 分析得出的结论并不总是可靠的。该理论适用于过程数据。结果表明,我们如何以类似于 PLS 的方式对每个回归进行分析。
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PLS multi-step regressions in data paths

Here is presented a procedure that extends standard PLS Regression to several data matrices in a path. The basic idea is to convert the path of data matrices into interconnected regressions. Forecasts by PLS are extended to multi-step forecasts for each data matrix in the path. We study how far we can make forecasts, i.e., how far we can ‘see’ in the path. It is shown how data paths are divided into parts, where multi-step forecasting can be carried out within each part. The principles of PLS are used to suggest criteria for estimation in the regressions. These methods can be used to supervise a complex path of industrial chemical/biological processes. It is shown how expanding and contracting paths, which is common for industrial processes, can be handled. These methods can be used to carry out analysis of general path models. It is shown briefly by an example how a Structural Equations Model, SEM, can be converted into a collection of sequential paths that can be analyzed by present methods. The results suggest that conclusions made at SEM analysis may not always be reliable. The theory is applied to process data. It is shown how we work with the analysis of each regression in a similar way as in PLS.

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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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