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$High Pressure Single Crystal Diffraction at PX^2$

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Solid solution quantification from full powder X-ray diffraction profile: novel application of multivariate

Laura Macchietti¹, Nicholas Kassouf¹, Giovanni Valenti¹

¹Department of Chemistry 'Giacomo Ciamician' University of Bologna Via Gobetti 85 40129Bologna Italy.

Journal of Applied Crystallography

|October 9, 2025

Summary

Chemometric methods enable rapid quantification of solid solution composition by analyzing X-ray diffraction profiles. This approach accurately predicts molar composition in co-crystals of nicotinamide and isonicotinamide with fumaric and succinic acids.

Keywords:

multivariate analysis partial least-squares regression powder X-ray diffraction quantitative models solid solutions

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Area of Science:

Materials Science
Crystallography
Analytical Chemistry

Background:

Non-stoichiometric crystals, like solid solutions, allow property tuning in materials.
Substitution within crystal structures causes minor cell parameter changes, observable as X-ray diffraction profile shifts.
The magnitude of the shift correlates with the substitutional amount.

Purpose of the Study:

To develop rapid quantitative models for solid solution composition using chemometric methods.
To investigate the efficacy of different X-ray diffraction data alignment strategies.
To apply these methods to model systems of co-crystals involving nicotinamide, isonicotinamide, fumaric acid, and succinic acid.

Main Methods:

Utilized chemometric techniques, specifically principal component regression and partial least-squares models.
Employed X-ray diffraction (XRD) to analyze solid solutions.
Developed and tested various XRD data alignment strategies.

Main Results:

Demonstrated the ability of chemometric methods to detect solid solution profile evolution after data alignment.
Established a correlation between the aligned XRD profiles and the molar composition of the solid solutions.
Achieved accurate predictions of solid solution composition in test samples.

Conclusions:

Chemometric analysis of aligned X-ray diffraction data provides a rapid and effective method for quantifying solid solution composition.
The developed models show high prediction efficacy for co-crystal systems.
This approach offers a valuable tool for materials characterization and property tuning.