CADET-Match changes SECTION_TIMES with multiple measurements


I’m trying to fit a model to multiple experimental runs and measurement types:

  • 2 runs / experiments
  • Each experiment has
    • Fractionation data for component 1
    • Concentration measurements for the remaining non-salt components

However, the concentration measurements for different components within each experiment are all at different time points.

This seems to confuse CADET-Match and produces these errors:

ERROR: The end time of each section must be greater than its start time (failed for section 4: 4200.000000 > 2333.000000)!

Where 2333 is a timepoint in one of the .csv files.

My guess: This line in changes the last item in SECTION_TIMES. There’s some cache object involved. Maybe there’s a silent assumption that all the measurements in all scores are aligned time-wise?

Any ideas how to fix or work around that?
(Pinging @w.heymann)

I suspect this is not easy to fix. The system does assume all the concentrations are taken at the same time points. The code would need to look at all the csv files for the experiment and merge all the time points together to set user_solution_times and then also deal with missing values when it did the error calculations.

It’s a workaround, but I would just create a data set which has the same time scale for all components. I would use a spline to generate interpolated measurements if necessary.