XCMS peaklist-- statistics, points within peak, etc.

February 24, 2014, 08:24:41 PM

I'm attempting to find all of the points within each peak of a peaklist generated by xcms and am wondering the following:
1. When a peak is defined, is all that defines it(with massifQuant and centWave at least) the max/min of rt/mz/int (a 3D box around the area where the peak is) or are there places where the peak definition is wider than at other places?
2. Is it possible to extract all of the individual (mz, int, rt) points from all of the peaks somehow?
3. If not, are there ways to calculate additional statistics other than what is given in the peaklist (skew/kurtosis/etc)?

mz mzmin mzmax rt rtmin rtmax into intb maxo sn
[1,] 307.7085 307.7081 307.7089 5984.407 5983.085 5985.505 1726.197 1724.261 1151.006 1150

From what I can tell, XCMS only tends to give me mz median, min, and max.