Journal of Chemometrics 

About: Journal of Chemometrics is an academic journal published by Wiley. The journal publishes majorly in the area(s): Partial least squares regression & Principal component analysis. It has an ISSN identifier of 0886-9383. Over the lifetime, 2134 publications have been published receiving 77737 citations. The journal is also known as: Chemometrics.

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 removing systematic variation in X that is orthogonal to Y. In an earlier paper, Wold et al. (Chemometrics Intell. Lab. Syst. 1998; 44: 175-185) described orthogonal signal correction (OSC). In this paper a method with the same objective but with different means is described. The proposed O-PLS method analyzes the variation explained in each PLS component. The non-correlated systematic variation in X is removed, making interpretation of the resulting PLS model easier and with the additional benefit that the non-correlated variation itself can be analyzed further. As an example, near-infrared (NIR) reflectance spectra of wood chips were analyzed. Applying O-PLS resulted in reduced model complexity with preserved prediction ability, effective removal of non-correlated variation in X and, not least, improved interpretational ability of both correlated and non-correlated variation in the NIR spectra.

PLS regression methods

Abstract: 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 the structure of the PLS decompositions of the data matrices involved

Statistical process monitoring: basics and beyond

Abstract: This paper provides an overview and analysis of statistical process monitoring methods for fault detection, identification and reconstruction. Several fault detection indices in the literature are analyzed and unified. Fault reconstruction for both sensor and process faults is presented which extends the traditional missing value replacement method. Fault diagnosis methods that have appeared recently are reviewed. The reconstruction-based approach and the contribution-based approach are analyzed and compared with simulation and industrial examples. The complementary nature of the reconstruction- and contribution-based approaches is highlighted. An industrial example of polyester film process monitoring is given to demonstrate the power of the contribution- and reconstruction-based approaches in a hierarchical monitoring framework. Finally we demonstrate that the reconstruction-based framework provides a convenient way for fault analysis, including fault detectability, reconstructability and identifiability conditions, resolving many theoretical issues in process monitoring. Additional topics are summarized at the end of the paper for future investigation. Copyright © 2003 John Wiley & Sons, Ltd.

OPLS discriminant analysis: combining the strengths of PLS-DA and SIMCA classification†

Abstract: 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 classific ...

A new efficient method for determining the number of components in PARAFAC models

Abstract: 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 ‘appropriateness’ of the structural model based on the data and the estimated parameters of gradually augmented models. A PARAFAC model (employing dimension-wise combinations of components for all modes) is called appropriate if adding other combinations of the same components does not improve the fit considerably. It is proposed to choose the largest model that is still sufficiently appropriate. Using examples from a range of different types of data, it is shown that the core consistency diagnostic is an effective tool for determining the appropriate number of components in e.g. PARAFAC models. However, it is also shown, using simulated data, that the theoretical understanding of CORCONDIA is not yet complete. Copyright © 2003 John Wiley & Sons, Ltd.