bovee / aston Goto Github PK

There currently at least one PyQt4/5 dependency in the code when you try to import the classes manually, so we need to:

• make sure there are no unnecessary dependencies like that (PyQt4, matplotlib) unless you need them
• clean up the API
• improve the doc-strings
• maybe put together a IPython notebook or two with examples
• make a package submission to PyPI

aston.file_adapters.OtherFiles.AgilentFID has some problems in reading the agilent GC-FID file.

I'm not getting a lot done on my private web-based Aston clone (it turns out rendering full 2D plots over the web with current bandwidth is a "little" slow with current technologies), so I should backport some of the stuff from that into Aston (a couple bug fixes, FCS file support... other stuff?)

Not really an issue... Where did you find the structure of the ".uv" Agilent files? I have one that doesn't seem to be working with Aston, and I'd like to compare with the documented structure. Thanks

One can evidently generate a DOI for a Github repo using https://zenodo.org/ so that it's citable. I should probably do this at some point.

See also https://guides.github.com/activities/citable-code/

At the minimum, we need:

• a "getting started" guide with pictures
• an advanced options guide on how to use different integrators, change peak models, etc
• with some references to where the different integrators come from, how their performance is, etc
• API documentation (for using as a Python library)

It would be nice to add support for OpenLab CDS2 raw data files (*.DX) that are used in new Agilent HPLCs. Although it is possible to export chromatographic data in an old format (ChemStation, *.uv, *.ch files) the conversion of the exported uv file produced nonsense data (it may be related to #10). I was able to open this uv file in OpenChrom, so the file is not corrupted or anything. Unfortunatelly it cannot be exported from OpenChrom.

Edit: If I will have time, I will try to write a parser for dx file. I noticed that there is a XML structure at the end so maybe it can be heplfull.

Ever since Google Code went down (and I started working on other shinier things) there hasn't been a new release of Aston. Considering the number of changes in the codebase, there probably should be.

This requires:

• Getting a PC to build the Windows version on
• Getting the UI working again (with PyQt5 update, etc)
• Building Mac & PC packages

Preferably using the GitHub release thing-y: https://help.github.com/articles/about-releases/

It appears that we're stopping parsing of the header 8 bytes early and reading a couple header values as M/Z, abundance values.

This would be helpful for others to integrate Aston library code into their commercial products.

The url in setup.py should have a https://
Because it's not there, the link on pypi goes to https://pypi.python.org/pypi/Aston/github.com/bovee/aston