generateTPs: Generation of transformation products (TPs)

In rickhelmus/patRoon: Workflows for Mass-Spectrometry Based Non-Target Analysis

Generation of transformation products (TPs)

Description

Functionality to automatically obtain transformation products for a given set of parent compounds.

Usage

generateTPs(algorithm, ...)

Arguments

algorithm	A character string describing the algorithm that should be used: "biotransformer", "logic", "library", "library_formula", "cts"
...	Any parameters to be passed to the selected TP generation algorithm.

Details

generateTPs is a generic function that will generate transformation products by one of the supported algorithms. The actual functionality is provided by algorithm specific functions such as generateTPsBioTransformer and generateTPsLogic. While these functions may be called directly, generateTPs provides a generic interface and is therefore usually preferred.

Value

A transformationProducts (derived) object containing all generated TPs.

See Also

The transformationProducts output class and its methods and the algorithm specific functions: generateTPsBioTransformer, generateTPsLogic, generateTPsLibrary, generateTPsLibraryFormula, generateTPsCTS

The derived class transformationProductsStructure for more specific methods to post-process TP data.

rickhelmus/patRoon documentation built on Nov. 22, 2024, 3:11 p.m.