Vidzeme University of Applied Science, Terbatas Street 10, Valmiera LV-4201, Latvia.
Institute of Atomic Physics and Spectroscopy, University of Latvia, Raina Blvd.19, Riga LV-1586, Latvia.
Spectrochim Acta A Mol Biomol Spectrosc. 2022 Mar 15;269:120725. doi: 10.1016/j.saa.2021.120725. Epub 2021 Dec 10.
The task of assembling and calculating spectrally significant lines of Vitamin D2 and D3 is related to a wider goal of establishing if it is possible to develop non-invasive optical sensors for these substances present at concentrations on the order of tens of nmol/L. Such a non-invasive in vivo sensor would be helpful for medical considerations, among others, related to multiple sclerosis prevention, reduced risk of mortality in D3-treated acute in-patients admitted with COVID 19, systemic infection, acute respiratory tract infections, including epidemic influenza, community-acquired pneumonia at concentrations <50nmol/L(<20ng/mL), dental health (90-100nmol/L) of 25(OH) D, general health and others. Currently, to determine the concentration of these substances, it is necessary to draw a sample from a vein in ambulatory settings and analyse the sample with the gold standard of mass spectroscopy or immunoassay. In this article Vitamin D optical properties are studied by density functional theory calculations, compared to reported data, and the new calculated and measured D2 and D3 optical absorption lines are presented, as well as the calculations compared with spectral measurements of optical transmission, FTIR ATR and Raman spectra.
组装和计算维生素 D2 和 D3 的光谱特征线的任务与一个更广泛的目标有关，即确定是否有可能为这些物质开发非侵入性的光学传感器，这些物质的浓度在数十纳摩尔/升的数量级。这种非侵入性的体内传感器将有助于医疗考虑，例如，与多发性硬化症预防、COVID-19 住院急性患者 D3 治疗死亡率降低、系统性感染、急性呼吸道感染（包括流感大流行）、社区获得性肺炎（浓度<50nmol/L(<20ng/mL)）、<25(OH) D 的口腔健康、一般健康等有关。目前，要确定这些物质的浓度，需要从门诊环境中抽取样本，并使用质谱或免疫分析的金标准来分析样本。在本文中，通过密度泛函理论计算研究了维生素 D 的光学性质，并与已报道的数据进行了比较，提出了新的计算和测量的 D2 和 D3 光吸收线，以及与光传输、FTIR ATR 和拉曼光谱的光谱测量的比较。
