CADET-MATCH Ka Kd with different Scores

Hello, I am trying to get familiar with CADET-MATCH using CADET-TUTORIAL data and run into some troubles.
Basically I made a reference model with GR model binding with SMA model.Its a two components system and the first one is salt.
When I using ‘SSE’ to match the value of Ka, Kd of the protein, the result is quite satisfy.

Uploading: lx1kakdauto.ipynb…

But when I using ‘Shape’ instead, the result comes up with errors shows that the x vaule must be increasing.

lx1kakdashapewitherror.ipynb (25.5 KB)

After I setting the start and stop points from 100 to 300 to the matching, the results shows as following.But when i changed the slide points from 7500 to 7800 the error pops out again.

lx1kakdashape.ipynb (1.1 MB)

Is there anything wrong with my initial value setting?Thanks in advance.

Can you share your experimental data as a csv file? I tried running your simulation and everything seems fine. When doing parameter estimation though that population size is far too small and normally it should be set to 100.

It looks like the system is failing with data smoothing it could be having problems with the data and it is also something that could have been fixed in a newer version of CADETMatch I would have to see the data to figure that out.

Uploading: ex1.csv…
Here you go, thanks a lot.

I think something has gone wrong with the file. Can you try uploading it again since the link is broken.

Sorry this is taking so long. Things are extremely busy right now.

Silly me for messing the csv file, after I changed it, the results were satisfying. Thank you so much for taking the time to reply.
This is the data I’m using now,
ex1.csv (436.3 KB)
and here goes the results.

Uploading: output2.png…
Basically the next step that I’m going to do is look at the progress file and change the matching range of the paramater to optimize the results. Is that right?

What you probably want to do is look at the directory created and look at the graphs in the progress directory. Specifically you want to look at corner.png and see if you have values near the edge.

These graphs can’t be used for probability when doing parameter estimation but they do show if you have a unique optimum and if you are running against the edge of your search range.

That’s really helpful, thanks again!