ms2 screening

[joefutrelle]

Jamie has already figured out .mzXML file structure for spectra acquired via data-dependent acquisition (DDA) on the Q Exactive

Has some code to do this at a rudimentary level that can be used as a starting point

Currently, this code only attempts to confirm the class of lipid by diagnostic full scan → ms2 transitions

Future version could use negative ion mode fragmentation spectra to identify the particular fatty acids

[jamesrco]

I'm formally taking on this particular task. Looks like I have an opportunity to work with some bioinformatics folks at UW on this one, and it aligns nicely with work going on in two of the labs I now belong to here. Not sure yet whether I'll build it out as a separate package that works seamlessly with LOBSTAHS, or as a function within LOBSTAHS. Here goes...