/Aston

View and interpret UV-visible and mass spectrometry chromatographic data.

Primary LanguagePythonBSD 3-Clause "New" or "Revised" LicenseBSD-3-Clause

Aston

This is a fork of the Aston repository, which aims to interprete chromatographic data in a variety of file formats. In fall 2021 I wrote some Python code building on the services offered by this repository that enables the exporting of UV spectroscopy data to a few file formats, which is located in "interpret_data.py".

Travis CI

⚠️ MAINTENANCE-ONLY ⚠️

I still check the notifications for Aston and I'm happy to answer questions, but I have no intention of writing any more code here. If you need to work with chromatographic or other scientific file formats, please check out entab (pip install entab) for a package that's still in active development, much faster, and supports most of the same formats that Aston does.

Aston

Aston is a cross-platform, open source library for the analysis of chromatographic data. It's named for Francis William Aston, creator of the first fully functional mass spectrometer, and written using Python, Numpy, and Scipy. A graphical front-end is also available at https://github.com/bovee/AstonQt.

Installation

Before you can use Aston, you must install Numpy and Scipy. Because these two packages contain C and Fortran code, installing via pip may be difficult (if you take this route, install them separately -- pip install numpy then pip install scipy) so I recommend installing them with your operating systems native facilities:

  • Arch: sudo pacman -Syu python-numpy python-scipy
  • Ubuntu/Debian: sudo apt-get install python3-numpy python3-scipy
  • Mac OS X: brew install numpy and brew install scipy ( you will need Homebrew for this: http://brew.sh/ )
  • Windows: graphical Anaconda installer @ https://www.continuum.io/downloads

Once these are installed, you can check that everything works by running the tests with python setup.py test.

Usage

from aston.tracefile import TraceFile
c = TraceFile('./test.cdf')