Dataset Description

Context and Methodology

This dataset was created as part of the Master's thesis:

Characterization and calibration of an oxidation flow reactor and MION-Orbitrap mass spectrometer for the measurement of the aerosol formation potential of volatile chemical products conducted at TU Wien.

The objective of the work was to establish and characterize an experimental platform for investigating atmospheric oxidation processes and secondary aerosol formation from volatile chemical products (VCPs). The experiments included transmission measurements of the oxidation flow reactor, OH exposure characterization, calibration of permeation sources, sulfuric acid calibration experiments, and measurements of bitumen emissions.

The dataset contains the processed and extracted data used for the analysis presented in the thesis, together with the Python scripts used for data processing and figure generation.

Technical Details

Dataset Structure

The dataset is organized into six folders corresponding to the main experimental sections of the thesis:

• 1.Transmission

• 2.OH_exposure

• 3.Permeation_oven

• 4.Evaporator_toluene

• 5.Calibration_box

• 6.Bitumen

In addition, the file

• All_measurements.xlsb

contains an overview of all measurements performed during this work, including experimental notes, measurement conditions, and the retention times used for Orbitrap peak extraction during data evaluation.

Folder Contents

Each experimental folder may contain:

• extracted CSV data files,

• intermediate evaluation files,

• Python scripts used for data processing and visualization,

• generated figures and result tables.

The extracted CSV files were generated from Orbitrap measurements using Thermo Freestyle. The retention times used for peak extraction are documented in the file All_measurements.xlsb.

Software Requirements

The data files can be opened using standard software:

• Microsoft Excel or compatible spreadsheet software (.xlsx, .xlsb, .csv)

• Text editors for script inspection (.py)

• Python (recommended version 3.x) for executing the data evaluation scripts

The Python environment used for the data analysis is documented in:

aerosol_env_2026_06.yaml

This file contains the Python environment and package versions used during the thesis work.

External Software and Models

Some calculations included in this repository rely on external scientific software packages:

• MARFORCE flowtube model:
  https://github.com/momo-catcat/MARFORCE-flowtube

• aerosolpy:
  https://github.com/DominikStolzenburg/aerosolpy

These packages are not distributed as part of this repository and can be obtained from their respective public repositories if reproduction of the calculations is desired.

Additional Documentation

A detailed description of the data processing workflow, including the purpose of individual scripts and the relationships between raw data, intermediate files, and final results, is provided in the thesis appendix:

Data Repository and Processing Workflow

How to Reproduce the Analysis

To reproduce the figures presented in the thesis:

1. Open the corresponding experimental folder.

2. Execute the data processing scripts in the order described in the thesis appendix.

3. The generated output files and figures will be stored in the designated results folders.

The folder structure reflects the workflow used during the thesis and should be preserved.

Further Information

The repository is intended to document the complete data processing workflow used during the thesis and to facilitate the reproducibility of the reported results. All scripts are provided in the form used during the project and therefore reflect the original research workflow.

The full thesis provides additional scientific background, methodological details, and interpretation of the results. The thesis is available here: https://doi.org/10.34726/hss.2026.135132