Coupling randomisation and sparse modelling for the exploratory analysis of large hyperspectral datasets

IF 3.7 2区 化学 Q2 AUTOMATION & CONTROL SYSTEMS Chemometrics and Intelligent Laboratory Systems Pub Date : 2024-03-28 DOI:10.1016/j.chemolab.2024.105118
Rosalba Calvini , José Manuel Amigo
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Abstract

Sparse-based models are a powerful tools for data compression, variable reduction, and model complexity reduction. Nevertheless, their major issue is the high computational time needed in large matrices. This manuscript proposes, for the first time, to couple randomised decomposition as a first step before sparsity calculations, followed by a projection of the full data onto a reduced-sparse set of loadings that will drastically reduce the time needed for calculations and built models that are equally reliable as their sparse-based homologous. While this new approach might be valid for several scenarios (exploration, regression and classification), we will focus on exploration methods (like Principal Component Analysis – PCA) applied to large datasets of hyperspectral images. Two datasets of different complexity have been tested, and the benefits of the coupled randomisation and sparse PCA (rsPCA) are extensively studied.

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将随机化和稀疏建模相结合,对大型高光谱数据集进行探索性分析
基于稀疏的模型是压缩数据、减少变量和降低模型复杂度的有力工具。然而,其主要问题在于大型矩阵所需的计算时间较长。本手稿首次提出,在稀疏性计算之前,先将随机分解作为第一步,然后将全部数据投影到一个精简稀疏的载荷集上,这将大大减少计算所需的时间,并建立与基于稀疏性的同类模型同样可靠的模型。虽然这种新方法可能适用于多种情况(探索、回归和分类),但我们将重点关注应用于大型高光谱图像数据集的探索方法(如主成分分析--PCA)。我们对两个不同复杂程度的数据集进行了测试,并广泛研究了随机化和稀疏 PCA(rsPCA)耦合的优势。
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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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