ClusterID

A GUI tool for identifying charged species, particularly small metal and metal-oxide clusters, in a mass spectrum

Usage

Elements are specified using the periodic table
A target mass corresponding to the unidentified peak(s) is specified
"Find Matches" computes charged particles whose mass match the target within the specified tolerance
Matched species can be added to the simulated mass spectrum by clicking the "Add" button in the corresponding row

A series of clusters can be found up to the specified max per atom (e.g. max atoms: 10 --> V₁/O₁ to V₁₀O₁₀)
Additional chemical species can be added to the simulated mass spectrum by adding the chemical formula to the "Chemical Formula" input field

Name		Name	Last commit message	Last commit date
Latest commit History 15 Commits
.gitignore		.gitignore
README.md		README.md
cluster.ico		cluster.ico
clusterid.py		clusterid.py
clusterid.ui		clusterid.ui
clusteridui.py		clusteridui.py
elementdata.py		elementdata.py
elements.py		elements.py
findMatch.py		findMatch.py
freeze.py		freeze.py
images.qrc		images.qrc
images_qr.py		images_qr.py
ligand.py		ligand.py
massspec.ui		massspec.ui
massspecplot.py		massspecplot.py
massspecui.py		massspecui.py
periodictable.py		periodictable.py
periodictable.ui		periodictable.ui
periodictableui.py		periodictableui.py
requirements.txt		requirements.txt
test_utils.py		test_utils.py
tofview.ui		tofview.ui
tofview_ui.py		tofview_ui.py
tofviewwidget.py		tofviewwidget.py
utils.py		utils.py