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Qualitative analysis of chiral alanine by UV-visible-shortwave near infrared diffuse reflectance spectroscopy combined with chemometrics

机译：UV可见短波靠近红外漫射反射光谱与化学计量学相结合的紫外线丙醇的定性分析

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UV-visible-shortwave near infrared diffuse reflectance spectroscopy (UV-vis-SWNIR DRS) combined with chemometrics is investigated for the first time to discriminate enantiomers and their racemic compounds, using D -, L - and DL -alanine as model compounds. After optimizing the measuring conditions of powder particle sizes and the distance between fiber probe and sample, discriminant partial least squares (PLS-DA) models were built with UV-vis-SWNIR DRS to implement the qualitative analysis of alanine chirality. As a result, under the optimized conditions of particle size sifted through 100-mesh and a distance of 5.3 mm, an excellent discrimination of chirality with an accuracy of 100% was obtained, which is better than that of manufacturers with an accuracy of 86.67%. The results of this study infer that UV-vis-SWNIR DRS combined with chemometrics can be a rapid, simple and noninvasive method for chiral analysis.
机译：使用D - ，L - 和DL-alanine作为模型化合物，首次研究了与化学计量学结合的UV可见光散热近红外线近红外散射反射光谱（UV-Vis-SWNIR DRS）进行研究，以鉴别映体和它们的外消旋化合物。在优化粉末粒度的测量条件和纤维探针与样品之间的距离之后，用UV-Vis-SWNIR DRS构建判别偏最小二乘（PLS-DA）模型，以实现丙氨酸手性的定性分析。结果，在通过100目筛选的粒度的优化条件下，获得5.3mm的距离，获得了100％的精度的较好的手性辨别，比制造商的精度优于86.67％ 。该研究的结果推断，UV-Vis-SWNIR DRS与化学计量学结合，可以是一种快速，简单而无侵入的手性分析方法。

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