RIAssigner
RIAssigner is a python tool for retention index (RI) computation for GC-MS data developed at RECETOX.
Class Diagram
Mermaid markup
classDiagram
class MatchMSData{
-List ~Spectra~ data
}
class PandasData {
-DataFrame data
}
Data <|-- MatchMSData
Data <|-- PandasData
class Data{
<<abstract>>
+read(string filename)
+write(string filename)
+retention_times() List~float~
+retention_indices() List~int~
}
class ComputationMethod{
<<interface>>
+compute(Data query, Data reference) List~int~
}
class Kovats {
}
class Harangi {
}
class CubicSpline {
}
ComputationMethod <|-- Kovats
ComputationMethod <|-- Harangi
ComputationMethod <|-- CubicSpline