Application of Mathematical Models and Computation in Plant Metabolomics

Abstract The investigation and reporting of plant chemical constituents has greatly evolved over the course of natural products and phytochemical research. Starting from the extraction and identification of plant-based bioactive components, such as historical salicin or more recent paclitaxel, phytochemistry-based research now includes plant metabolomics that help delineate chemotaxonomy, phylogenetic biomarkers and the functional genetics of a plant’s response to biotic or abiotic stressors. Here, we examine the invaluable contributions of mathematical models and computation for analysing plant metabolomics data and discuss the analytics mindset, highlight best practices, provide example workflows, as well as introduce future opportunities. Important in this chapter is the application of statistical methods for the improved visualization and interpretation of plant metabolomics data and their relevance for future project planning.