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spectra
This tool can display spectra, visualize rapidly peaks assignment and perform fast mass calibration.
You can give an ITA filename as argument or if none a GUI filedialog will ask you for one. You will then see your spectrum.
You can navigate with the scroll of the mouse to zoom in & out. You can use the keyboard + and - to shift your spectra by ±1 Dalton. You can use left-mouse-button
and drag to shift your spectra. You can perform very quick mass calibration by Right-Mouse-Click
on one measurement peak (hold the mouse) the move to the element mark you want to assign your peak and release the mouse. The mass calibration values should then be updated on the left table and the mass calibration performed live so that you can see immediately the changes.
The fragments shown comes from a database delivered with the pySPM library. It is located in pySPM/pySPM/data/elements.db and it is a SQlite database. You can edit it easily to add the missing fragments with free software such as this one: https://sqlitebrowser.org/
Either from python code with:
import pySPM.tools.spectra
pySPM.tools.spectra.main(filename)
from the command line
python -m pySPM spectra
or
python -m pySPM spectra filename