ComPlat / chemotion_ELN

Electronic Lab Notebook
https://www.chemotion.net
GNU Affero General Public License v3.0
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Show mass spectra as profile instead of line spectra #1908

Open schatzsc opened 4 months ago

schatzsc commented 4 months ago

Currently, Chemotion seems to display mass spectra as "line spectra" with only the center of each isotope peak indicates as - well - a line.

However, modern mass spectrometers record - already for a long time - spectra in full "profile mode", as in NMR and UV/Vis spectroscopy.

See below an example for the same peak in (top) Chemotion and (bottom) ThermoFisher Xcalibur.

As the full profile spectra are available in the *.raw files, it would be highly desirable to also show the full profiles in Chemotion Spectra Editor or at least allow the user to switch between line and profile mode.

Chemotion line mass spectra Chemotion profile mass spectra