Chemometrics Toolbox

The method of PLS, also known as Partial Least Squares, is a highly utilized regression tool in the chemometrics toolbox,1 and has been successfully used for many process analytical applications. Like the PCR method, PLS uses the exact same mathematical models for the compression of the X-data and the compression of the Y-data ... 

Second, the emphasis on empirical modeling leads to chemometrics being a highly interfacial discipline, in that specific tools are often developed with specihc applications already in mind. For example, specific chemometric tools have been developed to align retention time axes in chromatograms [20] and to preprocess diffuse reflectance data [21]. In contrast, other disciplines, such as statistics, are associated with well-defined stand-alone tools (ANOVA, f-test, etc.) that can be applied to a wide array of different applications. One consequence of this interfacial property of chemometrics is that one must often sift through a very large toolbox of application-specific tools in order to find one that suits a particular application. 

Admittedly, navigating through a reference text on chemometrics can be a rather daunting task. There are many different tools in the toolbox, even though it is likely that you will only need a small subset of these to solve a specific problem. This chapter discussed many of the more commonly used and commonly available tools that are at your disposal. It is hoped that these discussions will improve your comfort level and confidence in chemometrics as an effective technology for solving your problems. 

The use of mathematical and statistical modeling methods to relate chemical data sets to the state of the chemical system is referred to as chemometrics. A key figure in the development of chemometrics and its application to industrial problems has been B.R. Kowalski [18, 147, 319] who led the Center for Process Analytical Chemistry (CPAC) that was established in 1984. To aid qualitative and quantitative analysis of chemical data, Eigenvector Technologies Inc., a developer of independent commercial software, has provided a number of software solutions, primarily as a Matlab Toolbox [328]. 

For the principal components analysis (PCA) and partial least squares regression (PLS) in Chapters 22 and 23, this book makes use of a PLS Toolbox, which is a product of Eigenvector Research, Inc. The PLS Toolbox is a collection of essential and advanced chemometric routines that work within the MATLAB conmutational environment. We are grateful to Eigenvector for permission. For Eigenvector product information please contact ... 

Daszykowski M, Semeels S, Kaczmarek K, Van Espen P, Croux C, Walczak B. TOMCAT a MATLAB toolbox for multivariate calibration techniques. Chemometr Intell Lab... 

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