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Trends in chemometrics and phytochemistry: agri-food business and sustainability

The aim here is to represent chemometrics in research as a set of mathematical and statistical methods that are used to detect chemical composition of phytochemicals, food frauds, measure microbial growth, improve sustainability and optimize experimental designs, while extracting useful information form large datasets. Complex datasets frequently have numerous sources of variations, with one or more dependent variable(s) assessed against the two or more independent variables, hence the need to employ some type of multivariate statistics. Accordingly, it is critical to decrease the chances of type I error, by comparing (calculating) all the effects of independent variables, in a single multivariate test. The most common types of multivariate tests include multivariate analysis of variance (MANOVA), various forms of factor analysis (e.g. principal components analysis, PCA), mathematical modeling, and many others. Bioactive compounds (BACs) of plant origin have desired health benefits, hence are interesting for (functional) food and nutraceutical production. Their extraction and processing mostly revolve around the central problem of thermal (in)stability and environmental issues that are relevant for various industries. Here multivariate statistics can offer the best mathematical solutions for optimal industrial production or devise various indexes that are able to follow changes of entire chemical footprint during the extraction/processing of target compounds. For instance, multivariate statistics is useful to determine optimal extraction parameters for antioxidants while simultaneously evaluating the effects and interactions of extraction parameters. Similarly, this approach can be used to evaluate the usefulness of advanced food technologies for manufacturing or environmental strategies in Agri- food business.

chemometrics ; factor analysis ; multivariate analysis ; mathematical modeling ; experimental design ; statistics ; biologically active compounds ; food safety/adulteration

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