Version 6.0 update - Githubissues

qcxms / PlotMS

Plot program for QCxMS spectrum plotting

GNU Lesser General Public License v3.0

9 stars 7 forks source link

Version 6.0 update #8

Closed JayTheDog closed 2 years ago

JayTheDog commented 2 years ago

Major update of the PlotMS code, increasing the accuracy and output information. With switching from integers, comparison to NIST spectra is currently not supported anymore. This will be addressed in future updates.

General:

provides exact masses instead of unit masses ( #3 )
writes out result.csv and result.jdx files
masses in results.xxx normalized to 1000 instead of 100 for better comparison ( #1 ) -> (mass.agr printout remains at 100% for xmgrace print)
enables to plot masses higher than ... % relative instenisty (plotms -i )
added tungsten (#2 )

tobigithub commented 2 years ago

Accurate isotopic masses are what people use today, so this improvement will also increase similarity scores and help practitioners in the field for many years. Many new instruments have 0.001 Da mass accuracy and can even measure the mass of an electron (m(e-) = 0.00054857990924 u) see: Measuring the Mass of an Electron by LC/TOF-MS: A Study of “Twin Ions”

This is a great update, thanks! Tobias