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An isotopic pattern calculator written in Python 3. Given a chemical formula, it calculates the full isotopic distribution and simulates a mass spectrum. Dependencies: Python 3.6+, numpy, matplotlib, tkinter.
The old python 2.x code has been updated and given a GUI. It's also a lot faster now.
Features
- Accurately calculates isotopic patterns using per-element isotope convolution
- Simulates mass spectra by dividing by charge state
- Adjustable Gaussian broadening to simulate instrument resolving power, with real-time update
- Graphical interface with embedded interactive plot (zoom, pan, file export)
- Open source — the algorithm is transparent and can be reproduced in any suitable language
- Portable across all major platforms
- Outputs calculated pattern as a tab-separated data file
- Case-insensitive formula input with parenthesis support
Project Samples
Categories
ChemistryLicense
GNU General Public License version 3.0 (GPLv3)Follow pyisocalc
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