Details
Read and Smooth ATDs
Supports .Mcs and .csv file formats using mcsreadatd and SmoothKernelDistribution, creating smoothed probability density functions from raw IM-MS data.
Peak Fitting Based on Known Monomer CCS
Calculates theoretical arrival times of oligomers using a custom function IsoDriftTime, given parameters such as: Monomer CCS, Molecular weight,Charge,Drift voltage, pressure, temperature, and tube length
Arrival Time Prediction & Visualization
-Plots predicted oligomer arrival times overlaid on experimental ATDs.
-Labels peaks corresponding to specific oligomer orders (e.g., monomer, dimer, trimer).
-Computes FWHM (full width at half max) of arrival time peaks, scaled by oligomer size.
Mobility Transformation & Plotting
-Converts arrival times to inverse ion mobility (1/K₀) using InverseIonMobilityGraph
-Plots ATDs in both time and mobility space with custom styling and color coding for different oligomers.