autoQY

February 20th, 2025

autoQY is a graphical user interface (GUI) for the calculation of the isomerization quantum yield using data recorded according to the following publication:

A. Volker, J. D. Steen, S. Crespi, A fiber-optic spectroscopic setup for isomerization quantum yield determination, Beilstein J. Org. Chem. 2024, 20, 1684–1692, DOI: 10.3762/bjoc.20.150.

Installation

Python 3.12 or higher is required

Conda

The Anaconda Powershell Prompt is a good tool.

Create a new Python environment and install pip

(base) conda create -n autoQY
(base) conda activate autoQY
(autoQY) conda install pip

Download the source files

Clone using URL at desired location:

(autoQY) conda install git
(autoQY) cd desired-location
(autoQY) \desired-location> git clone https://github.com/CrespiLab/autoQY.git

A folder called "autoQY" is downloaded.

Install

(autoQY) \desired-location> cd autoQY
(autoQY) \desired-location\autoQY> pip install .

Linux

Download the source files

Clone using URL at desired location:

~$ cd desired-location
desired-location$ git clone https://github.com/CrespiLab/autoQY.git

A folder called "autoQY" is downloaded.

Create a new Python environment and install pip

Create the Python environment in the downloaded autoQY(-main) folder.

~$ cd desired-location
desired-location$ sudo apt install python3-venv
desired-location$ python3 -m venv autoQY
desired-location$ source autoQY/bin/activate

If necessary, install pip:

(autoQY) desired-location$ sudo apt install pip

Install

(autoQY) desired-location$ cd autoQY
(autoQY) desired-location/autoQY$ pip install .

Run

Execute with Python:

(autoQY) cd autoQY
(autoQY) autoQY$ python main.py

The GUI should appear after a short while.

Notes

Linux

Currently, there is a runtime error upon launching the programme in Linux, which causes re-sizing issues for the window.

Windows

In some cases, upon launching autoQuant on a small screen (for example, a laptop), the font sizes are too big, leading to difficulty reading the labels. This is most likely due to a Windows scale setting that increases the size of text. To change this setting, go to:

• Settings
• Display
• Scale and Layout
• Change the size of text, apps and other items: set to 100% (the default is probably 150%)

Start autoQY again and, hopefully, the GUI looks normal now.

Tested successfully with:

• python 3.12.8

• numpy 2.2.2

• scipy 1.15.1

• lmfit 1.3.2

• pandas 2.2.3

• pyqt 5.15.9 (PyQt5)

• matplotlib 3.10.0