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

See All Activity >

Categories

Chemistry, Calculators

License

GNU General Public License version 3.0 (GPLv3)

Follow pyisocalc

pyisocalc Web Site

Other Useful Business Software
SalesTarget.ai | AI-Powered Lead Generation, Email Outreach, and CRM Icon
SalesTarget.ai | AI-Powered Lead Generation, Email Outreach, and CRM

SalesTarget.ai streamlines your sales process, providing everything you need to find high- quality leads, automate outreach, and close deals faster

SalesTarget is ideal for B2B sales teams, startup founders, and marketing professionals looking to streamline lead generation and outreach. It also benefits growing SaaS companies and agencies aiming to scale their outbound efforts efficiently.
Learn More
Rate This Project
Login To Rate This Project

User Reviews

Be the first to post a review of pyisocalc!

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
Report inappropriate content