Mining in chemometrics

Some of the increasingly spread data mining methods in chemometrics like exploratory data analysis, artificial neural networks, pattern recognition, and digital image processing with their highs and lows along with some of their representative applications are discussed. The development of more complex analytical instruments and the need to cope with larger experimental data sets have demanded for new approaches in data analysis, which have led to advanced methods in experimental design and data processing. Hypothesis-driven methods typified by inferential statistics have been gradually complemented or even replaced by data-driven model-free methods that seek for structure in data without reference to the experimental protocol or prior hypotheses. The emphasis is put on the ability of data mining methods to solve multivariate–multiresponse problems on the basis of experimental data and minimal statistical assumptions only, in contrast to classical methods, which require predefined priors to be tested against some null-hypothesis.