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