High-resolution X-ray diffraction datasets: Carbonates

Area of Science:

• Geoscience
• Mineralogy
• Solid-state Chemistry
• Data Science

Background:

• X-ray diffraction (XRD) is crucial for mineral identification but lacks accessible, comprehensive datasets.
• Proprietary and limited datasets hinder research in mineral characterization and model development.

Purpose of the Study:

• To provide a freely accessible, curated dataset of X-ray diffraction scans for calcium carbonate-rich samples.
• To support geoscientists, mineralogists, chemists, and data scientists in their research and model development.

Main Methods:

• Curated samples from Spain, Italy, and Saudi Arabia with 30-99% carbonate concentration.
• Acquired 1680 X-ray diffraction spectra using a Malvern PANalytical EMPYREAN Diffractometer.
• Data collected over a two-theta range of 2-70 degrees with a 0.01 step size.

Main Results:

• A dataset of 1680 XRD scans of calcium carbonate samples is presented.
• The dataset covers a wide range of carbonate concentrations (30-99%).
• The data is suitable for calibrating experiments and building statistical models.

Conclusions:

• This dataset addresses the need for accessible, high-quality XRD data for carbonate minerals.
• It will facilitate the development of mineralogical reference databases and advanced statistical models.
• The freely shared data promotes further research and collaboration in the field.