FeatureFinderCentroided 

Detects two-dimensional features in LC-MS data.

Example Data 

A repository of data examples

OpenSwathFileSplitter 

Splits SWATH files into n files, each containing one window.

RDKit R-Group Decomposition 

Performs an R-Group decomposition for an input RDKit Mol column.

FeatureFinderMultiplex 

Determination of peak ratios in LC-MS data

RNAMassCalculator 

Calculates masses, mass-to-charge ratios and sum formulas of RNA sequences

DTAExtractor 

Extracts spectra of an MS run file to several files in DTA format.

OpenSwathAssayGenerator 

Generates assays according to different models for a specific TraML

FeatureLinkerLabeled 

Groups corresponding isotope-labeled features in a feature map.