Table 1.

Summary of variable names, data types and brief explanation of the variables for the presented dataset.

Column name	Value	Description
Species	Character	Name of species
Family	Character	Belonging to family
order	Character	Belonging to order
Genus	Character	Belonging to Genus
Plant part	Character	Refers to the part of a plant that was measured (leaves, flower etc.)
Plant status	Character	damaged means the plant was mechanically damaged. Undamaged means the plant was intact.
Sample_location	String	Origin of the plant material
Accession	Integer	ID for plants from the Bonn University Botanical Gardens
compound	String	Name of the compound. UNK is used for unidentified signals
Retention_time	Numeric	Separation time from the GC-Preseperation. Used for identification of compounds
Ion_mobility	Numeric	Drift time from the IMS-separation. Normalized to the reactant ion peak. Used for identification of compounds.
Signal_type	Character	Some compounds can form Ion clusters. Thus, a single compound can form several signals which are listed here as Signal type.
Signal_intensity	Numeric	Intensity of a signal calculated from the measured peak volume
Rel. intensity	Numeric	Relative distribution of compounds in an individual Taxa compared to the most intense signal