Plot Mass Spectra (PlotMS) plotting program for the QCxMS program.
Installation
Put the plotms
executable and the .mass_raw.agr
files into the $HOME/bin/
folder.
Compiling
Using meson as build system requires you to install a fairly new version like 0.57.2 or newer. To use the default backend of meson you have to install ninja version 1.10 or newer.
export FC=ifort CC=icc
meson setup build -Dfortran_link_args=-static
ninja -C build
Copy the binary from the build/plotms file into a directory in your path, e.g. ~/bin/.
Running the script
The files qcxms.res
and qcxms_cid.res
are produced then QCxMS is finished with the last run. Run plotms
in your working directory.
From version 6.0 and higher, exact masses are produced.
The following files are produced:
- mass.agr - output in the XMGRACE format. The m/z and relative intensities can be found at the bottom of the file.
- result.jdx - output in the JCAMP format.
- result.csv - output in the CSV format. the m/z and the abundances values can be found.
For the older QCEIMS program, use plotms version 4.2. Calculations done with QCEIMS can still be used with newer versions by renaming the qceims.res
to qcxms.res
or qceims_cid.res
to qcxms_cid.res
.
Documentation
Find the documentation and other useful information for visualization at the PlotMS docs.