Svante Wold

Wold, Svante Geladi, Paul Ebensen, Kim Ohman, Jeiker J. Chemometrics 1987,1,41-56. 

The Swedish chemist, Svante Wold, is considered to have been the first to use the word chemometrics, in Swedish in 1972 (Forskningsgruppen for Kemometri) (Wold 1972), and then in English two years later (Wold 1974). The American chemist and mathematician Bruce R. Kowalski presented in 1975 a first overview of the contents and aims for a new chemical discipline chemometrics... 

Kowalski 1975), soon after founding the International Chemometrics Society on June 10, 1974 in Seattle together with Svante Wold (Kowalski et al. 1987). 

The early history of chemometrics is documented by published interviews with Bmce R. Kowalski, D. Luc Massart, and Svante Wold who can be considered as the originators of modem chemometrics (Esbensen and Geladi 1990 Geladi and Esbensen 1990). A few, subjectively selected milestones in the development of chemometrics are mentioned here as follows ... 

A method successfully used for chromatographic data and capable to answer this and related questions is the SIMCA method (Statistical Isolinear Multiple Component Analysis). It has been constructed and developed by Svante Wold and his group at the University of Umea, Sweden. 

Chemometrics is a chemical discipline bom for interpreting and solving multivariate problems in the field of analytical chemistry. Svante Wold used for the first time, in 1972, the name chemometrics for identifying the discipline that performs the extraction of useful chemical information from complex experimental systems (Wold, 1972). 

The arrival of computers in every chemical laboratory has made possible the use of multivariate statistical analysis and mathematics in the analysis of measured chemical data. Sometimes, the methods were inadequate or only partially suitable for a particular chemical problem, so handling methods were modified or new ones developed to fit the chemical problem. On the basis of these elements, common to every field of chemistry, in 1974 a new chemical science was identified chemometrics, the science of chemical information. In the same year, Bruce Kowalski and Svante Wold founded the Chemometrics Society, which since then has been spreading information on multivariates in chemistry all over the world. 

The name chemometrics was first coined by the young Swedish scientist SVANTE WOLD in the early 1970s. His cooperation with the American analytical chemist BRUCE R. KOWALSKI, who at the time was working on methods for pattern recogni-... 

Partial least squares was developed in the 1960s by Herman Wold, working in the field of econometrics. His son, Svante Wold, introduced PLS to the field of chemistry and further developed the method [16], Application of these powerful methods to interesting chemical problems produced innovative solutions to chemical problems previously thought to be intractable. In many ways, the introduction of multivariate methods of analysis into the discipline of chemistry was revolutionary. 

I thank Dr Svante Wold, University of Umea, for stimulating discussions and the Swedish Natural Science Research Council for financial support. 

Per M Andersson,i Anna Linusson,1 Svante Wold,1 Michael Sjostrom,1 Torbjorn Lundstedt2 and BoNorden3... 

Drug Design Group Department of Pharmacology, University of Cambridge, UK Svante Wold... 

SE-904 87 Umea, Sweden svante.wold chem.umu.se Lutz Weber... 

Anna-Karin Axelsson, Tanja Barth, Hans-Reni Bjffrsvik, Lars Eklund, Erik Johansson, Ulf Larsson, Asa Nilsson-Lindgren, Unni Marie Valle, and Svante Wold. 

The notation chemometrics was introduced in 1972 by the Swede Svante Wold and the American Bruce R. Kowalski. The foundation of the International Chemometrics Society in 1974 led to the first description of this discipline. In the following years, several conference series were organized, for example. Computer Application in Analytics (COMPANA), Computer-Based Analytical Chemistry (COBAC), and Chemometrics in Analytical Chemistry (CAC). Some journals devoted special sections to papers on chemometrics. Later, novel chemometric journals were started, such as the Journal of Chemometrics (WUey) and Chemometrics and Intelligent Laboratory Systems (Elsevier). 

The name chemometrics was first used by Svante Wold in a Swedish journal. In general, it refers to a chemical discipline that focuses on maximizing the extraction of information from data and experimental measurements with the aid of mathematical, computational, and logic methods. The data or information collected are submitted for analysis by one or more methods of chemometrics typically associated with pattern recognition, classification, or prediction. 

The PLSR method to be presented here is formally defined as a predictive two-block regression method based on estimated latent variables. The present orthogonalized multifactor version [2] was primarily developed by Svante Wold. The so-called PLSl version of this PLSR (one single analyte) will be described in detail in this chapter. It was first applied successfully to near-infrared (NIR) data by Martens and Jensen [3], and their algorithmic representation will be used here, although with a more recent notation. 

Chemometrics, or chemoinformatics, was established at the beginning of the 1970s hy Svante Wold, Bruce L. Kowalski, and D.L. Massart. The term chemometrics was first coined hy S. Wold, who applied for funding from the government of... 

In 1986, Svante Wold proposed the use of partial least squares (PLS) analysis, instead of principal component analysis, to correlate the field values with the biological activities (see Partial Least Squares Projections to Latent Structures (PLS) in Chemistry), ... 

Because of the enormous number of x variables that are generated in the field calculations, regression analysis cannot be applied. In the very beginning of 3D QSAR studies, principal components were derived from the X block (i.e., the table of field values) and then correlated with the biological activity values. In 1986, Svante Wold proposed to use PLS analysis. PLS analysis resembles principal component regression analysis in its derivation of vectors from the Y and the X blocks. However, there is a fundamental difference in PLS analysis, the orientation of the so-called u and t vectors does not exactly correspond to the orientation of the principal components. They are slightly skewed within their confidence hyperboxes, in order to achieve a maximum intercorrelation (Figure 8). 

Around 1980 the simplest PLS model with two blocks (X and Y) was slightly modified by Svante Wold and Harald Martens in order to suit better the data from science and technology, and was shown to be useful for dealing with complicated data sets where ordinary regression was difficult or impossible to apply. To give PLS a more descriptive meaning. Wold et al. have also started to interpret PLS as a projection to latent structures . 

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