Journal of Chemometrics
SCIE-ISI SCOPUS (1987-2023)
1099-128X
0886-9383
Anh Quốc
Cơ quản chủ quản: John Wiley and Sons Ltd , WILEY
Lĩnh vực:
Applied MathematicsAnalytical Chemistry
Các bài báo tiêu biểu
Partial least squares for discriminationAbstract Partial least squares (PLS) was not originally designed as a tool for statistical discrimination. In spite of this, applied scientists routinely use PLS for classification and there is substantial empirical evidence to suggest that it performs well in that role. The interesting question is: why can a procedure that is principally designed for overdetermined... ... hiện toàn bộ
Tập 17 Số 3 - Trang 166-173 - 2003
Orthogonal projections to latent structures (O‐PLS)Abstract A generic preprocessing method for multivariate data, called orthogonal projections to latent structures (O‐PLS), is described. O‐PLS removes variation from X (descriptor variables) that is not correlated to Y (property variables, e.g. yield, cost or toxicity). In mathematical terms this is equivalent to removin... ... hiện toàn bộ
Tập 16 Số 3 - Trang 119-128 - 2002
PLS regression methodsAbstract In this paper we develop the mathematical and statistical structure of PLS regression. We show the PLS regression algorithm and how it can be interpreted in model building. The basic mathematical principles that lie behind two block PLS are depicted. We also show the statistical aspects of the PLS method when it is used for model building. Finally we show t... ... hiện toàn bộ
Tập 2 Số 3 - Trang 211-228 - 1988
OPLS discriminant analysis: combining the strengths of PLS‐DA and SIMCA classificationAbstract The characteristics of the OPLS method have been investigated for the purpose of discriminant analysis (OPLS‐DA). We demonstrate how class‐orthogonal variation can be exploited to augment classification performance in cases where the individual classes exhibit divergence in within‐class variation, in analogy with soft independent modelling of class analogy ... ... hiện toàn bộ
Tập 20 Số 8-10 - Trang 341-351 - 2006
A new efficient method for determining the number of components in PARAFAC modelsAbstract A new diagnostic called the core consistency diagnostic (CORCONDIA) is suggested for determining the proper number of components for multiway models. It applies especially to the parallel factor analysis (PARAFAC) model, but also to other models that can be considered as restricted Tucker3 models. It is based on scrutinizing the ‘... ... hiện toàn bộ
Tập 17 Số 5 - Trang 274-286 - 2003
Partial least squares discriminant analysis: taking the magic awayPartial least squares discriminant analysis (PLS‐DA) has been available for nearly 20 years yet is poorly understood by most users. By simple examples, it is shown graphically and algebraically that for two equal class sizes, PLS‐DA using one partial least squares (PLS) component provides equivalent classification results to Euclidean distance to centroids, and by using all nonzero compone... ... hiện toàn bộ
Tập 28 Số 4 - Trang 213-225 - 2014
CV‐ANOVA for significance testing of PLS and OPLS® modelsAbstract This report describes significance testing for PLS and OPLS® (orthogonal PLS) models. The testing is applicable to single‐Y cases and is based on ANOVA of the cross‐validated residuals (CV‐ANOVA). Two variants of the CV‐ANOVA are introduced. The first is based on the cross‐validated predictive residuals of t... ... hiện toàn bộ
Tập 22 Số 11-12 - Trang 594-600 - 2008
Practical aspects of PARAFAC modeling of fluorescence excitation‐emission dataAbstract This paper presents a dedicated investigation and practical description of how to apply PARAFAC modeling to complicated fluorescence excitation–emission measurements. The steps involved in finding the optimal PARAFAC model are described in detail based on the characteristics of fluorescence data. These steps include choosing the right number of components, ... ... hiện toàn bộ
Tập 17 Số 4 - Trang 200-215 - 2003
Comparison of the variable importance in projection (VIP) and of the selectivity ratio (SR) methods for variable selection and interpretationThis study compares the application of two variable selection methods in partial least squares regression (PLSR), the variable importance in projection (VIP) method and the selectivity ratio (SR) method. For this purpose, three different data sets were analysed: (a) physiochemical water quality parameters related to sensorial data, (b) gas chromatography–mass spectrometry (GC‐MS) chemical ... ... hiện toàn bộ
Tập 29 Số 10 - Trang 528-536 - 2015