On the complementary nature of ANOVA simultaneous component analysis (ASCA+) and Tucker3 tensor decompositions on designed multi-way datasets

IF 2.3 4区 化学 Q1 SOCIAL WORK Journal of Chemometrics Pub Date : 2023-08-30 DOI:10.1002/cem.3514
Farnoosh Koleini, Siewert Hugelier, Mahsa Akbari Lakeh, Hamid Abdollahi, José Camacho, Paul J. Gemperline
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Abstract

The complementary nature of analysis of variance (ANOVA) Simultaneous Component Analysis (ASCA+) and Tucker3 tensor decompositions is demonstrated on designed datasets. We show how ASCA+ can be used to (a) identify statistically sufficient Tucker3 models; (b) identify statistically important triads making their interpretation easier; and (c) eliminate non-significant triads making visualization and interpretation simpler. For multivariate datasets with an experimental design of at least two factors, the data matrix can be folded into a multi-way tensor. ASCA+ can be used on the unfolded matrix, and Tucker3 modeling can be used on the folded matrix (tensor). Two novel strategies are reported to determine the statistical significance of Tucker3 models using a previously published dataset. A statistically sufficient model was created by adding factors to the Tucker3 model in a stepwise manner until no ASCA+ detectable structure was observed in the residuals. Bootstrap analysis of the Tucker3 model residuals was used to determine confidence intervals for the loadings and the individual elements of the core matrix and showed that 21 out of 63 core values of the 3 × 7 × 3 model were not significant at the 95% confidence level. Exploiting the mutual orthogonality of the 63 triads of the Tucker3 model, these 21 factors (triads) were removed from the model. An ASCA+ backward elimination strategy is reported to further simplify the Tucker3 3 × 7 × 3 model to 36 core values and associated triads. ASCA+ was also used to identify individual factors (triads) with selective responses on experimental factors A, B, or interactions, A × B, for improved model visualization and interpretation.

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关于设计的多维数据集上ANOVA同时分量分析(ASCA+)和Tucker 3张量分解的互补性
在设计的数据集上证明了方差分析(ANOVA)、同步分量分析(ASCA+)和Tucker3张量分解的互补性。我们展示了ASCA+如何用于(a)识别统计上充分的Tucker3模型;(b)识别统计上重要的三联征,使其更容易解释;(c)消除非显著的三和弦,使可视化和解释更简单。对于具有至少两个因素的实验设计的多元数据集,数据矩阵可以折叠成一个多路张量。展开矩阵可用ASCA+建模,折叠矩阵(张量)可用Tucker3建模。据报道,使用先前发表的数据集确定Tucker3模型的统计显著性的两种新策略。逐步在Tucker3模型中加入因子,直到残差中没有ASCA+可检测结构,建立统计上充分的模型。使用Tucker3模型残差的Bootstrap分析来确定负荷和核心矩阵各元素的置信区间,结果表明,3 × 7 × 3模型的63个核心值中有21个在95%置信水平下不显著。利用Tucker3模型中63个三元组的相互正交性,将这21个因素(三元组)从模型中去除。采用ASCA+反向消元策略,进一步简化了Tucker3 3 × 7 × 3模型,得到36个核心值和相关三元组。ASCA+还用于识别对实验因素A、B或相互作用A × B有选择性反应的个体因素(三元组),以改进模型的可视化和解释。
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来源期刊
Journal of Chemometrics
Journal of Chemometrics 化学-分析化学
CiteScore
5.20
自引率
8.30%
发文量
78
审稿时长
2 months
期刊介绍: The Journal of Chemometrics is devoted to the rapid publication of original scientific papers, reviews and short communications on fundamental and applied aspects of chemometrics. It also provides a forum for the exchange of information on meetings and other news relevant to the growing community of scientists who are interested in chemometrics and its applications. Short, critical review papers are a particularly important feature of the journal, in view of the multidisciplinary readership at which it is aimed.
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