Quantifying chemodiversity considering biochemical and structural properties of compounds with the R package chemodiv

Plants produce large numbers of phytochemical compounds affecting plant physiology and interactions with their biotic and abiotic environment. Recently, chemodiversity has attracted considerable attention as an ecologically and evolutionary meaningful way to characterize the phenotype of a mixture of phytochemical compounds.Currently used measures of phytochemical diversity, and related measures of phytochemical dissimilarity, generally do not take structural or biosynthetic properties of compounds into account. Such properties can be indicative of the compounds' function and inform about their biosynthetic (in)dependence, and should therefore be included in calculations of these measures.We introduce the R package chemodiv, which retrieves biochemical and structural properties of compounds from databases and provides functions for calculating and visualizing chemical diversity and dissimilarity for phytochemicals and other types of compounds. Our package enables calculations of diversity that takes the richness, relative abundance and - most importantly - structural and/or biosynthetic dissimilarity of compounds into account. We illustrate the use of the package with examples on simulated and real datasets.By providing the R package chemodiv for quantifying multiple aspects of chemodiversity, we hope to facilitate investigations of how chemodiversity varies across levels of biological organization, and its importance for the ecology and evolution of plants and other organisms.

Automated summary

Plants produce a large number of phytochemical compounds that affect their physiology and interactions with the environment. Chemodiversity, which characterizes the phenotype of a mixture of phytochemical compounds, has attracted attention in ecological and evolutionary studies. However, current measures of phytochemical diversity do not consider the structural or biosynthetic properties of compounds, limiting their usefulness. The R package chemodiv is introduced to address this issue by retrieving biochemical and structural properties of compounds and providing functions for quantifying and visualizing chemical diversity and dissimilarity.