getAnnotationMat: Obtain relative quantitative annotation results for GC-MS
Description
Function getAnnotationMat obtains relative intensities for features
in individual samples. A robust linear regression is performed
when the number of common features is five or larger; for 2-4 peaks
a weighted linear regression is used, and if only one peak is in
common the intensity ratio for this peak is used. Reference patterns are
the patterns in the database of standards or the patterns in the
“unknowns” element of the allMatches object. Not meant to
be called directly by the user.
Usage
getAnnotationMat(exp.msp, pspectra, allMatches)
relInt(pat, refpat)
Arguments
exp.msp
List of experimental pseudospectra.
pspectra
Spectra from the in-house database.
allMatches
Match information in the form of a list.
pat, refpat
Both pseudospectra.
Value
getAnnotationMat returns a matrix containing all
patterns (standards as well as unknowns) in the rows, and numeric
values signifying relative intensities in all samples in the
columns. These relative intensities are the quantities calculated by
relInt, which simply returns one number.