Data Analysis for the thesis project; direct infusion MS data
Data_analysis_AA.R: general data analysis regarding ionization efficiencies, LOD, LOQ etc. including plots of the calibration curves
AA_physicochemical_model.R: RRF and MLR models based on physicochemical predictors
AA_structural_model.R: RRF models based on 2D structural (PaDEL) predictors
Concentration File: column 1 = Sample name, Column 2 - n = compound name
Signal File: column 1 = Sample name, Column 2 - n = compound name
logIE File: column 1 = Sample no., Column 2 - n = compound name
Parameter Files: column 1 = compound name, Column 2 - n = parameter name