High Resolution Software for Mass Spectrometry
Welcome to HighResMS, a mass calculator for high resolution mass spectrometry (HRMS).
This application has been created with the intention of helping detection using techniques such as High Resolution GC-MS and LC-MS, providing weight values of the target molecules. It can indicate the target formula, including deuterium, as well as the charges and adducts that may be present depending on the selected ionization mode.
The results will be displayed along with 5 decimal places of precision as well as the possibility of adding annotations that allow easy identification of the results. The formula input is case sensitive. The application has been compared with commercially available paid software, which guarantees that the results are valid and applicable to high-resolution mass spectrometry.
Feel free to share, spread or modify the code, thus adding value to the scientific community through open source. Don't forget to reference me. Any doubt, suggestion or modification, I will attend it with pleasure.
Jose Raul.
Consider to use a Python virtual environment for easy installation and use. Further, usage of python 3.7+ is recommended.
Get the latest version via github: https://github.com/JoseRaulBS/HighResMS
Required Packages: -PyQt6
Download all the scripts and save them in the same folder. Just launch the "app.py" script from your favorite IDE and the app will launch.
If you are a Windows 10+ user and want to simplify the process, you can try downloading the optional executable and simply launch it (antivirus may indicate risks since it is not a digitally signed application). Due to GitHub file size limitations, I'll be happy to email you the file (see contact info) as soon as possible.
Please refer to:
José Raúl Belmonte
R&D Research Scientist at Analytical Chemistry of Contaminants Group. University of Almeria, Spain.
PhD in Chemistry at the University of Almeria, Spain.
Spain
eMail: jbs324@inlumine.ual.es