HELP: How to definitively confirm the specific mzXML (or RAW) file that peak data came from?

[hepcat72]

Hi,

I created a blank issue because I don't know if this would require a feature or not. (NOTE: I've never actually used EL-Maven, but I have dealt with the downstream data that it produces for the past few years. We have a database for LC/MS data, to which we added support for tracking the underlying mzXML data. Up until now, the data we imbibe is natural abundance corrected (so: AccuCor, IsoCor, and Iso-AutoCor outputs in the form of excel files).

Do you have any advice you can give on how to programmatically attribute every sample column from one of those natural abundance correction utilities with the specific mzXML (or RAW) file from which it was derived? Researchers have suggested that an mzroll file might have references to files? But I haven't gotten my hands on one of those files yet, but even if I had that, I'd still have to rely on which mzroll files goes with which correction files.

Thanks,
Rob