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crow's Introduction

Welcome to my GitHub!

I dug this comment up while attempting to compile an ancient computational chemistry program written in Fortran 77:

The following notes are discoveries made while attempting to figure out how this mess works. They are here so that you, poor soul that you are, don't have to reinvent the wheel (well, at least not the whole thing).

Hopefully my projects don't cause you anywhere near this level of frustration.

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crow's Issues

Add option for automatic peak area to yield calculation [ENHANCEMENT]

Rather than simply exporting a .csv file containing the raw peak areas, allow the user to enter the scalar determined from a previous calibration curve and automatically calculate the yields. The result would then be exported as a .csv and/or moved automatically to Present.

GUI Overhaul [ENHANCEMENT]

In the same manner as AIMSim, update the GUI to look more modern and rely on pack instead of place for better cross-platform compatibility.

Peak-Picking Logic Enhancements

Enhancements to make to the peak-picking methodology, each of which could be configured either in an external file or with entries in the tkinter window:

  • Rather than take the final peak in a given window, take the largest peak in a given window
  • Allow entry of a 'Maximum Acceptable Area' value (based on calibration) to avoid picking erroneous peaks
  • Above, but with a 'Minimum Acceptable Area'
  • Flag suspicious wells (large/small area, extremes of retention window) in output data

Abstract XML Extraction into a Config File [ENHANCEMENT]

Is your feature request related to a problem? Please describe.
Current setup relies on hardcoded parameters in a file that change where in the data files Crow attempts to locate the data.

Describe the solution you'd like
For better flexibility and modularity, this should instead be a single configuration file that can be specified from the UI that contains the data needed, such as the path to the area, data, etc.

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