Additional CCS matching?

[michaelwitting]

More and more people use ion mobility and my question is if we should also add CCS matching?
Could be done in matchMz with an additional param object. Matching would be m/z and CCS or m/z, RT and CCS.

[jorainer]

Sounds good to me. But we would need test data etc for that...

[michaelwitting]

I have some data, no problem. I will search for it. CCS matching is typically done with a relative error in %.

[michaelwitting]

One important thing that came to my mind: We only need MzCcsParam and MzRtCssParam. Each adduct has a different CCS-value, therefore the conversion from exact mass to m/z makes no sense.
How shall we go from here? Shall I implement a prototype?

[jorainer]

sorry for my late reply. Yes, please go ahead and implement a prototype. I would suggest to maybe implement that in a separate file (MzCcsParam.R or similar)? The matchValues.R file gets already quite large and unreadable.

[michaelwitting]

Wrong issue? @chufz I think you wanted answer to the timsTOF backend right?

[chufz]

yes sorry- too many open tabs...