How to generate the necessary input files for the Mass Spectrometry functions from centroided data
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I am working with a data set that contains the peak lists from 30 separate samples run by LC-MS. The total number of observations across all spectra is ~250,000 fragments. The observations for each sample are contained in separate spreadsheets with the following columns:
'RT', 'Mz', 'Charge', 'experimental Monoisotopic Mass', 'experimental Average Mass', 'Area', 'Strain'.
Importantly, this information is only available to me in this centroided format (so it is not just a singal intensity over time or m/z - it is already split up into data about each individual peak).
There are a number of functions available in MatLab for the analysis of MS data, including msheatmap, msalign, mspeaks, msppresample & msresample. These functions have specific input requirements about the form the data takes that is being entered.
What I am struggling with here is that when I try to take my centroided data and create a PeakList as it is described in the 'input arguments' section, it is not recognized as a valid input for the functions that use PeakList. I need to be able to take my tabulated centroid data and create valid inputs for the various functions. Additionally, I am wondering if it is possible to use the msresample function to create PeakLists of uniform size across the different samples in the data set.
Thank you.
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