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EuracBiomedicalResearch / end-to-end-untargeted-metabolomics

A simple end-to-end untargeted metabolomics analysis workflow
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refactor: create the BPS on binned spectra #8

Closed jorainer closed 1 year ago

jorainer commented 1 year ago

Oh my - really sorry, seems most of the changes are white spaces at the end of the lines removed from my editor :/

jorainer commented 1 year ago

Made some more changes throughout the document. Basically, continued with the chromatographic peak detection and all following after your review. What would maybe also be nice and make sense is to plot EICs (or evaluate e.g. correspondence results) for all internal standards after each preprocessing step. In the document we could show some selected ones then. And we would introduce already the internal standards that we might want to use later in the normalization part.

philouail commented 1 year ago

It all looks great for me, you can merge when you want. I will see to organize the EICs as controls throughout the pipeline. I already kind of know which IS give nice features are the end because of the initial normalization I ran. So I'll take maybe 2 of these. I will also apply the changes to the NAFLD script ! Thanks a lot.