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michalsta / opentims

Open-source C++ and Python module for opening binary timsTOF data files.
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Bruker data analysis #23

Closed Frank-Schiro closed 7 months ago

Frank-Schiro commented 7 months ago

I am looking to get collision cross section which we get using the Bruker DataAnalysis tool, is it possible to get this using this library?

MatteoLacki commented 7 months ago

Hi,

no, the collision cross section would have to be computed from ion mobility using the Mason-Schamp equation, i.e. $K={\frac {3}{16}}{\sqrt {{\frac {2\pi }{\mu kT}}}}{\frac {Q}{n\sigma }}$. You would need charge estimates, and these need deisotoping.

Sorry, but still best wishes,