Sunday, November 27, 2016

FDR calculations applied to Orbitrap Metabolomics data!

Not more metabolomics...geez...

Yes, I know, this belongs somewhere else, but I promise it is really super cool. (Link to paper here!)

From our perspective, it probably seems pretty straight-forward, right? If you've got MS/MS data that you are saying is this small molecule, maybe you'd want to do some sort of a false discovery measurement, right?!?  And...maybe if you've jumped head-first into doing metabolomics cause it's super easy interesting, you might be put off a little at first cause you don't have FDR measurements.

Turns out it isn't quite so easy with the small molecules thanks to how they don't fragment as friendly as peptides do, and we can't just move down the line to the next peptide sequence that is truly unique -- since there isn't a second peptide. You get one shot at identifying and quantifying

This paper introduces two ideas -- JumpM and MISSILE that are a little incongruous, but together assembles a full methodology for how they think metabolomics should be done with heavy standards, Orbitrap data and target-decoy based FDR. is honestly way smarter than the way I do it....

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