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Module 11: Further topics

By Bent Jørgensen and Yuri Goegebeur

Table of Contents

11.1 Pattern recognition

Play it, Sam. Play 'As Time Goes By. [Ilsa Lund Laszlo, Casablanca, 1942]

This module contains some brief notes about other multivariate data analysis techniques that are useful in chemometrics. Some of these are known under the heading of pattern recognition. We also mention a few other topics, such as experimental design.

• Exploratory data analysis. This area includes many different tools, ranging from some of the simple graphical displays that we have used throughout the course, to genuinely multivariate techniques such as PCA and factor analysis that can help uncover latent (hidden) structures in the data.

• Unsupervised pattern recognition. This means methods for discovering clusters in multivariate data, without having prior knowledge abut possible clusters. The main technique is known as cluster analysis.

• Supervised pattern recognition. This means methods for classification into pre-specified classes, such as the SIMCA method, which is popular in chemometrics. Supervised means that a set of calibration data and corresponding reference method are required, in order to calibrate the method. The main technique is known as discriminant analysis.

11.2 Experimental design

11.3 Advanced topics in chemometrics

New multivariate/regression techniques in chemometrics

Bilinear methods.

Evolutionary signals.

PARAFAC/CANDECOM = sum of main effects loglinear models

MILES PARAFAC IRLS algorithm for maximum likelihood

TUCKER = har also three factor interaction with 1-3 models

GEMANOVA

MCR-ALS: Multivariate curve resolution-alternating least squares

NPLS

PLS

PLS-DA (discriminant analysis)

SIMPLS regression

Total least squares

Tri(-linear)-PLS

Tucker

UNEC

Bibliography

Chemometrics websites

1

Wiley's Chemometrics World. 'The most comprehensive web resource for Chemometricians', including spectroscopyNOW.com

2

Homepage of Chemometrics. (link) Conferences, software and more.

3

Chemometrics.net Worldwide Chemometrics Community web page, the free information exchange for everyone involved in the analysis of chemical data. Articles, software, books and more.

4

ChemoBro: A Searchable Database of Publications in Chemometrics.

5

Tutorials on Chemometrics

6

An Introduction to Chemometrics by Brian A. Rock.

7

CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS Journal.

Chemometrics research groups

Australia

8

Chemometrics in Australia

Belgium

9

Belgian Chemometrics Society

Canada

10

Chemometrics Chemical Institute of Canada

Denmark

11

ACACSRG. Applied Chemometrics, Analytical Chemistry & Sampling Research Group, Aalborg University, Esbjerg. [Link]

12

Homepage of Rasmus Bro, Food Technology, Dairy and Food Science, Royal Vet. and Agricultural University, Denmark, including Rasmus Bro's talk What is Chemometrics? (in Danish).

13

DSK Danish Society for Chemometrics

Netherlands

14

LABORATORY OF ANALYTICAL CHEMISTRY University of Nijmegen

Norway

15

Faggruppe for kjemometri Chemometrics group of the Norwegian Chemical Society

Sweden

16

Analytic Chemistry Umeå University

USA

17

Steve Brown's Chemometrics Review. University of Delaware

18

CPAC: Center for Process Analytical Chemistry University of Washington

19

Chemometrics University of Akron

Chemometrics consulting firms

20

OptimaX. Multivariate data analysis consulting firm.

21

Umetrics Multivariate Data Analysis

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