Investigation of Raman Spectroscopy (with Fiber Optic Probe) and Chemometric Data Analysis for the Determination of Mineral Content in Aqueous Infant Formula

Abstract

This study investigated the use of Raman spectroscopy (RS) and chemometrics for the determination of eight mineral elements (i.e., Ca, Mg, K, Na, Cu, Mn, Fe, and Zn) in aqueous infant formula (INF). The samples were prepared using infant formula powder reconstituted to concentrations of 3%–13% w/w (powder: water) (n = 83). Raman spectral data acquisition was carried out using a non-contact fiber optic probe on the surface of aqueous samples in 50–3398 cm−1. ICP-AES was used as a reference method for the determination of the mineral contents in aqueous INF samples. Results showed that the best performing partial least squares regression (PLSR) models developed for the prediction of minerals using all samples for calibration achieved R2CV values of 0.51–0.95 with RMSECVs of 0.13–2.96 ppm. The PLSR models developed and validated using separate calibration (n = 42) and validation (n = 41) samples achieved R2CVs of 0.93, 0.94, 0.91, 0.90, 0.97, and 0.94, R2Ps of 0.75, 0.77, 0.31, 0.60, 0.84, and 0.80 with RMSEPs of 3.17, 0.29, 3.45, 1.51, 0.30, and 0.25 ppm for the prediction of Ca, Mg, K, Na, Fe, and Zn respectively. This study demonstrated that RS equipped with a non-contact fiber optic probe and combined with chemometrics has the potential for timely quantification of the mineral content of aqueous INF during manufacturing.