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rformassspectrometry / MetaboCoreUtils

Core utilities for metabolomics.
https://rformassspectrometry.github.io/MetaboCoreUtils/index.html
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Function for conversion of migration time to effective mobility in CE-MS (Issue #41 ) #47

Closed LiesaSalzer closed 2 years ago

LiesaSalzer commented 2 years ago

Base functions and unit tests have been added to 1) get retention time at maximum intensity (which will be used to determine CE-MS mobility marker) 2) convert time scale into effective mobility scale

This functions can be used for CE-MS metabolomics data to get the migration time of mobility markers that have been added to the analysis and can be used to perform effective mobility-scale transformation of the migration time scale.

@michaelwitting maybe you can have a look on it.

michaelwitting commented 2 years ago

I would remove the getRtime function. This can be performed by any peak picker one might use, e.g. from xcms

LiesaSalzer commented 2 years ago

You are right, I will remove it.

LiesaSalzer commented 2 years ago

@jorainer I simplified the functions as discussed. I am looking forward to your feedback on that!

LiesaSalzer commented 2 years ago

Thank you @jorainer for your helpful suggestions. I adapted all functions based on your change requests. Hope this works for you now.

LiesaSalzer commented 2 years ago

Thank you @jorainer ! Everything done as suggested.

LiesaSalzer commented 2 years ago

Great! Thanks again :)