jmorim/twodxc

An addon complementing XCMS and CAMERA for LCxLC/MS and GCxGC/MS data analyses.

twoDxc

An addon complementing XCMS and CAMERA for LCxLC/MS and GCxGC/MS data analyses.

Installation

In R console:

install.packages('devtools')
library(devtools)
install_github('jmorim/twoDxc')

Usage

See the included vignette at vignettes/twoDxc.html

twodxc's Issues

ms_level column

The ms_level column should be 1 for all entries since this is MS1 data. After group2D it looks like I'm getting sample numbers or something else in this column.

Parallel processing

Implementation for parallel processing can't be done for grouping pseudospectra groups right now because they all come out labeled as '1' in the psg.2d column since serially this labeling is done by a counter. Figure out later

file specification doesn't work

allow multiple ion extraction

psg numbering

psg.2d numbering is out of order, e.g. numbering 1, then skipping to 3. Last seen with tail.fix parameter so might need to add in renumbering to that if statement.

add boxes (polygons) bounding found peaks