This is an isotopic pattern calculator written in python. It depends on re, sys, numpy, operator, itertools, and matplotlib.

Features

  • Accurately calculates isotopic patterns and simulates mass spectra by dividing by charge
  • Applies Gaussian broadening (adjustable) to simulate real data
  • Written in python -- portable between all major platforms
  • Can output the calculated pattern as a tab-separated data file
  • Open source so that the algorithm is transparent -- the method can be reproduced by anyone in any suitable language

Project Samples

Isotopic pattern for a hypothetical W6^- ion Fe3O(CH3OO)6^+ using -g 0.1 Fe3O(CH3OO)6^+ using -g 0.2 W6O19^2- using -g 0.2 Fe3O(CH3COO)6 using -g 0.4 W6O19^2- using -g 0.25

Project Activity

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Categories

Chemistry, Calculators

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, Python Calculators

Registered

2013-01-13
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