Density Functional Theory Modelled Absorption and Raman Spectra Applicable to Ergocalciferol (Vitamin D2) and Cholecalciferol (D3)

The study establishes optically relevant lines by modelling ergocalciferol (D2) and cholecalciferol (D3) and compare these to measured and earlier reported absorption and Raman spectra lines. This is a step to reach a further goal of finding if minute Vitamin D (D2 and D3) concentration changes could be determined so that a non-invasive sensor could be developed with a reference to non-invasive measurements reported in [1] describing a Raman spectroscopy method of blood glucose concentration of threshold of 5 mmol/l. However, our concentrations are lower by two orders, i.e., 50 nmol/l. At such concentrations random-type metabolites may have an important role, like those related with person’s daily diet. We believe that using the most suited optical lines may be a way forward. If successful, this would be because of medical considerations.