Chemometric evaluation of physicochemical properties of carbonated-apatitic preparations by Fourier transform infrared spectroscopy

The purpose of this study was to develop a simple and quick method of evaluating the physicochemical properties of carbonated apatite preparations (CAP) as an index of the bioaffinity of implantable materials based on Fourier‐transformed‐infrared (IR) spectra by chemometrics. The wet‐synthesized CAPs contained various levels of carbonate content (CO3), and were analyzed microstrain parameter (MS), crystallite size parameter (CP), specific surface area (Sw), CO3, and solubility parameter (pKHAP) using by X‐ray powder diffraction, nitrogen gas adsorption, IR, and UV absorption. The IR spectral results of CAPs suggested that the peak intensities of CAP reflected the physicochemical properties of the samples. The IR data sets were calculated to obtain calibration models evaluating the physicochemical properties of CAPs by a partial least squares regression analysis (PLS). As validation of the calibration model, physicochemical properties of CAP could be evaluated based on validation IR data sets of independent samples, and those values had sufficient accuracy. The regression vector of each calibration model suggested that the physicochemical properties of CAP, such as CO3, Sw, MS, CP, and pKHAP, were affected by phosphate, hydroxyl, and carbonate groups. © 2012 Wiley Periodicals, Inc. J Biomed Mater Res Part A, 2012.