Hi all,
Is there any way in MS Dial or any R script or similar available that allows you to merge MS Dial outputs (e.g. area .msp exports) from batches processed in different MS Dial projects, without having to re-process all the data?
I have the features extracted from several different projects from the same instrument, with the exact same LC-QTOF method, and the RT and m/z are quite stable over time. I would like to merge them by m/z+RT match, irrespective of whether they have a match to the MS/MS library or not.
Thanks
Hello Cristina,
if you load each alignment to a dataframe you can use the biggest as a reference. You can iterate over the others row-by-row and test each mz/rt pair for matches against every feature in the reference. When you obtain matches you could aggregate peak areas from both dfs in a new dataframe. This is fairly straightforward in Python.
Chris