/clusterid

A PyQt5 widget that helps identify ions and charged particles in a mass spectrum

Primary LanguagePython

ClusterID

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

Usage

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

Alternatively

  • 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