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sneumann / xcms

This is the git repository matching the Bioconductor package xcms: LC/MS and GC/MS Data Analysis
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`LamaParama` implementation for `AdjustRtime()`: correcting alignment based on external dataset. #732

Closed philouail closed 6 months ago

philouail commented 6 months ago

Here I propose the implementation of a new parameter for AdjustRtime() called LamaParama which compute adjustment of retention file by file based on landmarks features (lamas) of an external dataset.

I also implemented some diagnostic function matchLamaChromPeaks(), summarizeLamaMatch to evaluate matching of chromatographic peaks against lamas before adjustment.

Of note, I also wrote a new interpolation function .force_sorted() which could be reused in other cases and might be moved to another package.

I also wrote an example in the vignette describing everything.

Welcoming any feedback. I'm also not sure that the functions/documentations are in the right files, would appreciate input for that. For example the diagnostic functions should probably have their own documentation ? I'm not completely sure.

sneumann commented 6 months ago

Excellent, so let's merge now and watch the build reports. Yours, Steffen