Obtain default rules for metabolic logic

This function returns a data.frame with the default rules for metabolic logic, which can be used by generateTPsLogic and genFormulaTPLibrary.

Usage

TPLogicTransformations()

Value

A data.frame with columns describing each transformation rule.

Source

The table is based on the work done by Schollee et al. (see references).

References

Schollee JE, Schymanski EL, Avak SE, Loos M, Hollender J (2015). “Prioritizing Unknown Transformation Products from Biologically-Treated Wastewater Using High-Resolution Mass Spectrometry, Multivariate Statistics, and Metabolic Logic.” Analytical Chemistry, 87(24), 12121–12129. doi:10.1021/acs.analchem.5b02905 .