如何用光谱管做光谱分析（手性光谱减少了手性拆分的绊脚石）

对映体的手性可能是对有益药物和有害药物进行区分的唯一区别因素，也是区分可能占产品一半的活性和非活性对映体的唯一因素。然而，手性拆分方法是具有挑战性的。

The chirality of enantiomers can be the sole distinguishing factor between beneficial and harmful medications, and between active and non-active enantiomers that may comprise up to half of a product. However, chiral resolution methods are challenging.

例如，结晶法通常会产生不易分解的外消旋晶体。同样，了解手性体系所必需的常见的定量方法，例如手性高效液相色谱法和偏振分析法，但往往由于多组分样品需要多种分离方法而受到限制。

Crystallization, for example, generally results in racemic crystals that aren’t easily resolved. Likewise, popular quantification methods, such as chiral HPLC and polarimetry, which are required to understand chiral systems, often are limited by the need for multiple separation methods for multicomponent samples.

由欧洲研究小组开发的一种新的手性定量方法提供了一种更简化的方法来分离这些化学层面相同但分子不同的对映异构体。它使用紫外-圆二色光谱和多元偏最小二乘法校准模型来精确测量全四元相图。该图被认为对于优化手性拆分过程至关重要。

A new chiral quantification method developed by a team of European researchers offers a more streamlined method to separate these chemically-identical but molecularly-different enantiomers. It uses ultraviolet-circular dichroism spectroscopy and multivariate partial least squares calibration models to accurately measure the full quaternary phase diagram. That diagram is considered vital to optimize the chiral resolution process.

最近一篇论文的第一作者斯特拉斯克莱德大学EPSRC连续制造和结晶创新制造中心的研究员、Maxime Charpentier博士告诉编者：“通过手性光谱，我们生成了具有样品组成特征的独特光谱”。他们是使用癫痫药物左乙拉西坦测试验证的。

“With chiral spectroscopy, we generate unique spectra that are characteristic of the sample composition,” Maxime Charpentier, PhD, a researcher at the EPSRC Centre for Innovative Manufacturing in Continuous Manufacturing and Crystallization, University of Strathclyde and first author of a recent paper, tells GEN. This method was tested using the epilepsy medication levetiracetam.

研究人员使用手性光谱学来了解系统中的固液平衡，并确定允许手性分离过程与结晶的条件。它评估了固体溶解度之间的不对称性，特别是可以从外消旋组合物中结晶的对映特异性共晶体。重要的是，可以从单个测量步骤中提取到溶解度信息。

The researchers used chiral spectroscopy to understand the solid-liquid equilibria in the system and to identify the conditions permitting a chiral separation process with crystallization. It assessed the asymmetry between the solid solubilities, and particularly, of the enantiospecific cocrystal that can be crystallized from the racemic composition. Importantly, the solubility information can be extracted from a single measurement step.

Charpentier博士指出“手性定量与手性药物生产工艺的每一步（例如有机合成、固态分析和药物制剂）都息息相关。这对于结晶过程的发展也是必要的”。

“Chiral quantification is relevant at every step of a chiral drug manufacturing process, such as organic synthesis, solid state analysis and drug formulation. It also is necessary for the development of crystallization processes,” Charpentier points out.

他说，只要符合审核标准，这种新方法就可以在商业系统应用了。尽管研究人员使用UV圆二色性来生成光谱，但Charpentier博士说使用振动圆二色性或拉曼光学活性也是可以的。“关键是通过校准使得光谱信息与样品成分相关联，”他解释道。“为此，多变量分析尤为重要，因为它可以将光谱演变与混合物中每种成分的不同成分准确联系起来。”

This new method can be applied to commercial systems as long as it fits the validation criteria, he says. Although the researchers used UV circular dichroism to generate spectra, Charpentier says vibrational circular dichroism or Raman optical activity also are options. “The key is to associate the spectral information with the sample compositions through a calibration,” he explains. “For this, multivariate analysis is particularly relevant, as it permits the spectra evolution to be linked accurately with the varying composition of each component in mixtures.”

Charpentier博士希望使用不同的分子系统和程序进一步探索这种方法，以确定是否有新的优缺点。他说：“在使用新设备、新技术以及更优化的分析条件等情况下，手性光谱生成方面还会有很大的进步前景”。

Charpentier wants to further explore this method using different molecular systems and applications to identify new pros and cons. “There are great prospects for progress in chiral spectra generation with new devices, novel techniques, and optimized analytical conditions,” he says.

随着新工具的开发以及人工智能和机器学习的成熟，数据分析的应用会不断增长，以及越来越深入。

The growth of data analytics will only expand, and will reach ever deeper as new tools are developed, and artificial intelligence and machine learning mature.

原文链接：

武学前沿| 手性光谱减少了手性拆分的绊脚石

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