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¹³C 固体核磁共振(SSNMR)和X射线粉末衍射(XRPD)技术用于尼莫地平多晶型定量分析的单变量和多变量模型比较

Comparison of Univariate and Multivariate Models of ¹³C SSNMR and XRPD Techniques for Quantification of Nimodipine Polymorphs.

作者信息

Rahman Ziyaur, Mohammad Adil, Siddiqui Akhtar, Khan Mansoor A

机构信息

Center for Drug Evaluation and Research, Office of Testing and Research, Division of Product Quality Research, Food and Drug Administration, White Oak, LS Building 64, Room 1070, 10903 New Hampshire Ave, Silver Spring, Maryland, 20993 002, USA.

出版信息

AAPS PharmSciTech. 2015 Dec;16(6):1368-76. doi: 10.1208/s12249-015-0327-8. Epub 2015 May 9.

Abstract

The focus of the present investigation was to explore the use of solid-state nuclear magnetic resonance ((13)C ssNMR) and X-ray powder diffraction (XRPD) for quantification of nimodipine polymorphs (form I and form II) crystallized in a cosolvent formulation. The cosolvent formulation composed of polyethylene glycol 400, glycerin, water, and 2.5% drug, and was stored at 5°C for the drug crystallization. The (13)C ssNMR and XRPD data of the sample matrices containing varying percentages of nimodipine form I and form II were collected. Univariate and multivariate models were developed using the data. Least square method was used for the univariate model generation. Partial least square and principle component regressions were used for the multivariate models development. The univariate models of the (13)C ssNMR were better than the XRPD as indicated by statistical parameters such as correlation coefficient, R (2), root mean square error, and standard error. On the other hand, the XRPD multivariate models were better than the (13)C ssNMR as indicated by precision and accuracy parameters. Similar values were predicted by the univariate and multivariate models for independent samples. In conclusion, the univariate and multivariate models of (13)C ssNMR and XRPD can be used to quantitate nimodipine polymorphs.

摘要

本研究的重点是探索使用固态核磁共振((13)C ssNMR)和X射线粉末衍射(XRPD)对在共溶剂制剂中结晶的尼莫地平多晶型物(晶型I和晶型II)进行定量分析。该共溶剂制剂由聚乙二醇400、甘油、水和2.5%的药物组成,并在5°C下储存以使药物结晶。收集了含有不同百分比尼莫地平晶型I和晶型II的样品基质的(13)C ssNMR和XRPD数据。使用这些数据建立了单变量和多变量模型。单变量模型的生成采用最小二乘法。偏最小二乘法和主成分回归法用于多变量模型的建立。(13)C ssNMR的单变量模型在相关系数、R(2)、均方根误差和标准误差等统计参数方面优于XRPD。另一方面,在精密度和准确度参数方面,XRPD多变量模型优于(13)C ssNMR。单变量和多变量模型对独立样品的预测值相似。总之,(13)C ssNMR和XRPD的单变量和多变量模型可用于定量尼莫地平多晶型物。

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