glasgowcompbio / vimms

A programmable and modular LC/MS simulator in Python
MIT License
19 stars 6 forks source link

Invalid exclusion weights #226

Closed joewandy closed 2 years ago

joewandy commented 3 years ago

... in non-overlap + weighteddew controller (see below screenshot). Seem to occur only in the simulator, and not in the real mass spec. Possibly indicative of timing problem in the simulated mass spec?

image

image

joewandy commented 2 years ago

Fixed in this commit: https://github.com/glasgowcompbio/vimms/commit/387279719b7769658b267846aee3dfa8ee6dfa0c.

This only happens inside the ROI controllers, because the weight is computed for all ROIs, even those that should certainly be included (have weight 1.0) as t > t_f + t_1.

We don't see the warning messages on the actual instrument since the warning messages raised, and also other error messages that could have been thrown, got swallowed by Pythonnet during event handling. The same problem would have existed too on the last instrument results.

However fixing this bug doesn't change the results too much, so I think we're still okay with our results so far.

Some simulated results -- Before (with bug):

image

Some simulated results -- After (with the bug fixed):

image