Remove double m/z entries in a pseudospectrum

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Description

Since in nominal-mass GC data m/z values are rounded to whole numbers, in some cases an m/z value may occur multiple times - in that case the mean of the intensities is kept (and the retention times are averaged). removeDoubleMasses takes a list of spectra in the form of a three-column matrix, (mz, I, rt), summing the intensities and averaging the retention times for multiple identical masses. Not meant to be called directly by the user.

Usage

1

Arguments

spclist

A list of spectra, each one consisting of a three-column matrix (mz, I, rt).

Value

The function returns a list of spectra, where all "double" peaks have been averaged.

Author(s)

Ron Wehrens

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