Project Title:
Rapid quantitative chemical composition mapping using model-based MRI reconstruction with field inhomogeneity correction

Principal Investigators / Authors:
* Artyom Tsanda, Institute for Biomedical Imaging, Hamburg University of Technology, Hamburg, Germany
* Stefan Benders, Institute of Process Imaging, Hamburg University of Technology, Hamburg, Germany
* Muhammad Adrian, Institute of Process Imaging, Hamburg University of Technology, Hamburg, Germany
* Alexander Penn, Institute of Process Imaging, Hamburg University of Technology, Hamburg, Germany
* Tobias Knopp, Institute for Biomedical Imaging, Hamburg University of Technology, Hamburg, Germany

Funding Acknowledgement:
This data set was generated as part of the DFG-funded project CRC 1615: SMART Reactors for Future Process Engineering (DFG Project Number: 503850735).

# General Information
## Dataset title
Supplementary Data for the Paper: “Rapid quantitative chemical composition mapping using model-based MRI reconstruction with field inhomogeneity correction”
## Short Description
This dataset provides the materials necessary to reproduce the results presented in the paper "Rapid Quantitative Chemical Composition Mapping Using Model-Based MRI Reconstruction with Field Inhomogeneity Correction." It includes measurements acquired on the vertical magnetic resonance system located at TUHH. The measurement data are archived in a single `data.zip` file and are provided in the ISMRMRD format.
## Date of Data Collection
2025–2026
## Geographical Coverage
Hamburg, Germany
## Keywords
* Magnetic Resonance Spectroscopic Imaging
* Quantitative MRI
* Model-based reconstruction

# Methodological Information
## Data Collection and Processing
Data were acquired using a 3 T vertical MRI scanner (40 cm bore) with a 2D multi-gradient echo sequence. The acquisition employed 32 equidistant echoes (TE range: 1.05–26.25 ms), 80×80 acquisition grid over 160×160 mm field of view, 10 mm slice thickness, with ~21.5 s scan duration per measurement. Samples consisted of cylindrical PMMA containers (130 mm diameter, 465 mm height) filled with water and polypropylene inserts (33 mm diameter) containing chemical mixtures. Phase oversampling (factor 2) was applied during acquisition.
## Experimental Design / Study Context
The dataset contains measurements for the following experiments described in the paper: (1) Ratio series with acetone-water mixtures at varying molar ratios; (2) Validation of frequency offset estimation using water-filled inserts; (3) Field inhomogeneity with four identical acetone-water inserts at different spatial positions; (4) Multi-peak spectra using ethanol-acetone mixtures; (5) Composition-dependent spectra using acetone-water mixtures; and (6) sequence variations used to assess the influence of relaxation through flip-angle and repetition-time variations.
## Data Validation and Quality Assurance
The quality of the data has been ensured by manual inspection of the spin-density reconstructions on the console, as well as during subsequent analysis.

# Data and File Overview
## Files
- `data.zip` — archive containing all 23 HDF5 measurement files listed below
- `README.md` — dataset description and metadata

The measurement data are archived in the single file `data.zip`. The archive contains:
- `B0-map-validation.h5` — Validation of frequency offset estimation
- `composition-dependent-spectra.h5` — Composition-dependent spectra
- `field_inhomogeneity.h5` — Field inhomogeneity
- `multipeak_spectra.h5` — Multi-peak spectra
- `ratio_series_1.h5` to `ratio_series_7.h5` — Ratio series, seven measurements
- `sequence-variations/fa5.h5`, `fa10.h5`, `fa15.h5`, `fa20.h5`, `fa25.h5`, and `fa30.h5` — Influence of relaxation, flip-angle variations
- `sequence-variations/tr100.h5`, `tr150.h5`, `tr200.h5`, `tr300.h5`, `tr500.h5`, and `tr1000.h5` — Influence of relaxation, repetition-time variations

## Archive Structure
```text
├── B0-map-validation.h5
├── composition-dependent-spectra.h5
├── field_inhomogeneity.h5
├── multipeak_spectra.h5
├── ratio_series_1.h5
├── ratio_series_2.h5
├── ratio_series_3.h5
├── ratio_series_4.h5
├── ratio_series_5.h5
├── ratio_series_6.h5
├── ratio_series_7.h5
└── sequence-variations
	├── fa10.h5
	├── fa15.h5
	├── fa20.h5
	├── fa25.h5
	├── fa30.h5
	├── fa5.h5
	├── tr1000.h5
	├── tr100.h5
	├── tr150.h5
	├── tr200.h5
	├── tr300.h5
	└── tr500.h5
```

## Number of Records / Observations
- The current dataset bundle contains 23 HDF5 measurement files archived in `data.zip`.
- This includes 7 Ratio series measurements, 1 Validation of frequency offset estimation measurement, 1 Field inhomogeneity measurement, 1 Multi-peak spectra measurement, 1 Composition-dependent spectra measurement, and 12 sequence variation measurements.

# Access and Licensing Information
Repository and Persistent Identifier:
Published via TORE, DOI: 10.15480/882.17645
License for Use:
CC BY 4.0
Access Restrictions:
Open
Text for Citation:
A. Tsanda, S. Benders, M. Adrian, A. Penn, T. Knopp, Supplementary Data for the Paper: “Rapid quantitative chemical composition mapping using model-based MRI reconstruction with field inhomogeneity correction” (2026). doi: 10.15480/882.17645

# Reproducibility and Software Dependencies
To reproduce the original study follow the instructions from the following code repository: https://github.com/IBIResearch/chem-resolved-mri

# Ethical and Legal Aspects
Data Protection:
No personal or sensitive data is contained in this dataset. The study involved only non-human materials (PMMA containers, chemical mixtures, and polypropylene inserts) and did not include human subjects or animals. Therefore, no anonymisation or pseudonymisation measures are applicable.
Consent Statement:
Not applicable. No human participants or animals were involved in the data collection for this study.

# Versioning and Updates
Version Number:
v2.0
Date of Release:
2026-09-28

# Contact Information
Artyom Tsanda
Institute for Biomedical Imaging, Hamburg University of Technology, Hamburg, Germany
artyom.tsanda@tuhh.de