AI Article Synopsis
- X-ray absorption near-edge structure (XANES) spectroscopy is a novel technique used to characterize active pharmaceutical ingredients by analyzing the unique spectral features related to the electronic states of X-ray absorbing elements.* -
- This study focused on six bisphosphonate hydrate crystals and revealed that variations in interatomic interactions and the charged states of phosphonate groups notably influenced the phosphorus K-edge XANES spectra.* -
- The distinct shapes of the XANES spectra among the bisphosphonates suggest that this method could effectively differentiate materials, highlighting XANES as a promising tool for evaluating and fingerprinting active pharmaceutical ingredients.*
Article Abstract
X-ray absorption near-edge structure (XANES) spectroscopy is a new method for the characterization of active pharmaceutical ingredients. XANES spectra show unique features depending on the electronic states of the X-ray absorbing elements and provide information about the chemical environment that affects the electronic states. In this study, six bisphosphonate hydrate crystals were used to investigate, for the first time, how the phosphorus K-edge XANES spectra are affected by the interatomic interactions and charged states of phosphonate moieties. Phosphorus K-edge XANES spectra showed several differences among the bisphosphonates. In particular, the chlorine atoms covalently bonded near the phosphonate and the number of electric charges of the phosphonate moieties seemed to have large effects on peak shape in XANES spectra. Unique shapes of the XANES spectra demonstrated that differences in interactions at the oxygen atoms of the phosphonate moieties could change the shapes of the XANES spectrum peaks to the extent that each material was distinguished based on the spectra. Since slight differences in interatomic interactions and charged states lead to variations in the spectra, XANES spectroscopy could be widely applied as the fingerprint method to evaluate active pharmaceutical ingredients.
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| http://dx.doi.org/10.1248/cpb.c24-00148 | DOI Listing |
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