pyisocalc

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

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License

GNU General Public License version 3.0 (GPLv3)

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Additional Project Details

Operating Systems

BSD, Linux

Intended Audience

Science/Research

User Interface

Console/Terminal

Programming Language

Python

Related Categories

Python Chemistry Software

Registered

2013-01-13

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