Datenpaket: GC-FID HDO Calculator GUI

This dataset contains a Python-based graphical user interface (GUI) workflow for the evaluation of GC–FID data obtained from hydrodeoxygenation (HDO) or other reactions.
The tool processes chromatographic reports exported as PDF files and performs automated peak extraction, retention-time-based compound identification, and quantitative analysis. Peaks are matched to user-defined retention time tables within a specified tolerance, enabling consistent compound tracking across time-on-stream experiments.
The workflow allows the calculation of key reaction engineering parameters, including reactant conversion, calibrated product distributions (wt.%, mol%), selectivity, and carbon balance. Calibration is performed using user-provided linear models (Area vs.\ wt.%) for each compound. Additionally, solvent contributions are explicitly accounted for, allowing accurate normalization of molar fractions.
The software provides multiple levels of analysis, including product trends over time, grouped molar distributions, selectivity plots (GC-based and molar), Pearson correlation analysis, and carbon recovery evaluation. All results are visualized within an interactive PyQt6-based interface and exported as structured .csv files together with publication-ready plots.
Input data must follow the standard GC–FID report structure containing a “Front Signal Results” section with retention time, area, and area percentage values. Additional input files include retention time tables, calibration files, and optional reaction configuration files defining reactants, solvents, and grouping criteria.
This repository represents the archived version associated with the corresponding scientific work. The actively maintained version of the code is available in the linked GitHub repository.
LINK: (https://github.com/Leonardolac97/GC-FID_calculator)

The workflow is implemented as a standalone Python application using PyQt6 for the graphical interface.
The tool requires as primary input a set of GC–FID PDF reports containing chromatographic peak tables. In addition, the workflow relies on three auxiliary input files:
A retention time table defining compound identification (retention time vs.\ compound name),
A calibration file containing compound-specific linear calibration parameters (Area vs.\ wt.%),
A reaction configuration file (.json) specifying reactant properties, solvent composition, and grouping rules for analysis.
Data are loaded from local directories via the GUI. Upon processing, the software automatically generates structured output folders containing:
Processed datasets (complete, filtered, calibrated),
Conversion and selectivity tables,
Carbon balance results,
Graphical outputs (PNG plots for publication and analysis).
The workflow is designed to operate on time-on-stream datasets, where individual PDF filenames correspond to reaction time points.