Rapid detection of five B vitamins based on surface-enhanced Raman spectroscopy and density functional theory analyses.

In this study, five B vitamins (vitamin B1, vitamin B2, vitamin B6, nicotinamide and calcium pantothenate) were detected using surface-enhanced Raman spectroscopy (SERS) with colloidal gold nanoparticles, supported by density functional theory (DFT) analyses. The detection limits for the vitamins were determined as 0.028 (vitamin B1), 0.31 (vitamin B2), 1.71 (vitamin B6), 0.102 (niacinamide) and 0.397 μg/mL (calcium pantothenate). For qualitative analysis, principal component analysis-linear discriminant analysis and orthogonal partial least squares (PLS)-discriminant analysis models were employed, achieving a prediction accuracy of 98%. Quantitative analysis was performed using sequential projection algorithm (SPA)-PLS and characteristic peak-PLS models. The results demonstrated that the SPA-PLS model provided superior accuracy for the quantitative analysis of vitamins B1 and B6, with prediction set correlation coefficients (Rp) of 0.959 and 0.962, and relative prediction deviations (RPDs) of 3.191 and 3.471, respectively. Meanwhile, the characteristic peak PLS model was more suitable for analyzing vitamin B2 and calcium pantothenate, yielding Rp values of 0.953 and 0.974, and RPDs of 3.833 and 3.3667, respectively. A quantitative model for nicotinamide was established based on its characteristic peak at 1030 cm-1, achieving an Rp of 0.943 and an RPD of 2.989. Using commercially available vitamin B1 tablets as a case study, their vitamin B1 content was detected via SERS technology. Our results indicated that the B1 content of three different samples was 90% to 110% of the labeled values. In the spike recovery experiment, the recovery rate of vitamin B1 ranged from 85% to 104%.