---
license: apache-2.0
---


# Experimental pXRD Dataset

This repository open-sources **labeled experimental powder X-ray diffraction (pXRD) data**, comprising a **subset of the [opXRD](https://zenodo.org/records/14254270) database**, with experimental data contributed by **HKUST (Guangzhou)**.

The dataset is designed for **materials informatics, phase identification, and AI-driven XRD analysis**, and is made available for **research and educational purposes**.




## Dataset Composition

The repository contains a total of **1,277 experimental pXRD patterns**, including:

* **261 selected, labeled experimental opXRD samples**
  *(from 499 HKUST-B dataset from opXRD)*

* **Additional experimental pXRD patterns retrieved from the scientific literature**


## Data Processing

All diffraction patterns have been **preprocessed** to ensure data quality, including:



* Only **low-noise diffraction patterns** with **well-resolved and narrow peaks** were retained.
* **Batch background fitting and subtraction** were applied using **simple linear interpolation** to reduce baseline effects.




## Notes on Data Reliability

This dataset is **fully open for research use**; however, it is **not a peer-reviewed publication**. Owing to experimental variability and inherent limitations in data labeling, the **absolute ground-truth accuracy of all samples cannot be strictly guaranteed**.


For **benchmarking, validation, or standardized testing**, we more recommend using **manually curated datasets**, such as the **standard [opXRD]((https://zenodo.org/records/14254270)) releases** or the **[RRUFF](https://www.rruff.net/) database**.



---




## Usage and Citation

If you use this dataset in your research, **please cite following paper**:

```bibtex
@misc{caobin_2025,
	author       = { caobin },
	title        = { opxrd_hkust_expdata (Revision 6f79fe4) },
	year         = 2025,
	url          = { https://huggingface.co/datasets/caobin/opxrd_hkust_expdata },
	doi          = { 10.57967/hf/7265 },
	publisher    = { Hugging Face }
}

@article{cao2025xqueryer,
  title={XQueryer: an intelligent crystal structure identifier for powder X-ray diffraction},
  author={Cao, Bin and Zheng, Zinan and Liu, Yang and Zhang, Longhan and Wong, Lawrence WY and Weng, Lu-Tao and Li, Jia and Li, Haoxiang and Zhang, Tong-Yi},
  journal={National Science Review},
  volume={12},
  number={12},
  pages={nwaf421},
  year={2025},
  publisher={Oxford University Press}
}

@article{hollarek2025opxrd,
  title={opXRD: Open Experimental Powder X-Ray Diffraction Database},
  author={Hollarek, Daniel and Schopmans, Henrik and {\"O}streicher, Jona and Teufel, Jonas and Cao, Bin and Alwen, Adie and Schweidler, Simon and Singh, Mriganka and Kodalle, Tim and Hu, Hanlin and others},
  journal={Advanced Intelligent Discovery},
  pages={202500044},
  year={2025},
  publisher={Wiley Online Library}
}
```