Hi,

I'm working with FT-ICR-MS data of complex mixtures (hundreds/thousands of peaks) of tens/hundreds of samples. It'd be quite useful to be able to compile all my sample peak lists into one data table. This could then be exported for statistical analysis - PCA, etc.

The challenge is as follows;
1) Merging peak lists assuming all samples had the same peaks, just different intensities, is relatively trivial. The data we have though won't be that simple. There will be
A) Common peaks, with the exact same peak position,
B) Different peaks, where sample X and Y may have unique peaks from each other.
C) Common peaks with very very similar peak position values, but slight differences due to shift/error.

The compiling of a peak list would need to recognise A and C are the same based on an error threshold value, and B are something different.
I imagine you would end up with a peak list of column headers for every peak possible in all your samples, and row headers for each sample/spectrum.

Coding software to run through this process would be possible (though for me, nontrivial).
However, I notice mMass has the ability to compare peak lists already - and output a compiled peak lists for all spectra. The problem is it doesn't output the intensities, just if they're present or not, and it doesn't allow for an error threshold (as I understand it).

(This is aside from the difficulties in importing high resolution profile data from FTMS).

tl;dr
Is there a way to merge spectral peak lists into one data table for exporting to statistical analysis?

Thanks.

- Will