公开(公告)号：US20110045598A1

公开(公告)日：2011-02-24

申请号：US12738245

申请日：2008-10-17

Applicant: Kenneth W. Busch ,  Selorm Modzabi ,  Marianna Busch

Inventor： Kenneth W. Busch ,  Selorm Modzabi ,  Marianna Busch

IPC: G01N21/00 ,  G06F19/00

CPC classification number: G01N21/33 ,  G01N21/65 ,  G01N2021/6417 ,  G01N2201/1293

Abstract: A strategy, or method, for the quantitative determination of enantiomeric purity that combines lin situ enantiomer diastereomerization', spectroscopy, and chemometric modeling. Spectral data for samples of known enantiomeric composition is subjected to a type of multivariate regression modeling known as partial least squares (“PLS-I”) regression. The PLS-I regression produces a mathematical model that can be used to predict the enantiomeric composition of a set of samples of unknown enantiomeric purity. In this strategy, the guest-host complexation utilizes improved chiral selector molecules, including chiral amines and chiral alcohols such as phenylethylamine and 1,2-propanediol, that form ion pairs or covalent bonds with the chiral analytes.

Abstract translation: 用于定量测定对映体纯度的策略或方法，其结合了原位对映异构体非对映异构化，光谱学和化学计量学建模。 对已知对映异构体组合物的样品的光谱数据进行一种称为偏最小二乘法（“PLS-I”）回归的多元回归模型。 PLS-I回归产生一个数学模型，可用于预测未知对映体纯度的一组样品的对映异构体组成。 在这种策略中，客体主体络合使用改进的手性选择分子，包括手性胺和手性醇如苯乙胺和1,2-丙二醇，与手性分析物形成离子对或共价键。