多元（化学计量学）方法在药品 NMR 光谱分析中的当前作用和未来展望。
Current role and future perspectives of multivariate (chemometric) methods in NMR spectroscopic analysis of pharmaceutical products.
机构信息
Spectral Service, Emil-Hoffmann-Strasse 33, 50996 Cologne, Germany; Institute of Chemistry, Saratov State University, Astrakhanskaya Street 83, 410012 Saratov, Russia.
Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy and Food Chemistry, University of Würzburg, Am Hubland, 97074 Würzburg, Germany.
出版信息
J Pharm Biomed Anal. 2018 Jan 5;147:580-589. doi: 10.1016/j.jpba.2017.05.034. Epub 2017 May 27.
Nuclear magnetic resonance (NMR) is a fast and accurate analytical method. Associated with chemometrics, it gradually becomes more important tool for the pharmaceutical industry. In this review studies dealing with the applications of multivariate analysis to NMR spectroscopic profiles were grouped and discussed according to the analytical problem solved. The following topics were covered: authenticity of medicines according to variety, seasonal and geographical differences of herbal plants; quantitative prediction of pharmacologically relevant parameters; production and batches approval; investigation of drug structure modifications; site-specific natural isotope fractionation (SNIF-NMR) fingerprinting for origin and manufacturer tracking and others. Special focus was put on the heparin authenticity by using 1D and 2D NMR measurements. Finally, further research directions have been outlined. Our review has shown that chemometrics plays an important role for the quality control and authenticity of pharmaceutical products and its role will definitely increase in the future. The discussed approaches are recommended to be implemented during development and production process of pharmaceuticals or in quality control laboratories.
核磁共振（NMR）是一种快速准确的分析方法。与化学计量学结合后，它逐渐成为制药行业的重要工具。在这篇综述中，根据解决的分析问题，将涉及多变量分析在 NMR 光谱特征中的应用的研究进行了分组和讨论。涵盖的主题包括：根据品种、草药的季节性和地理差异来鉴定药物的真伪；对具有药理相关性的参数进行定量预测；生产和批次批准；调查药物结构修饰；用于产地和制造商追踪的特定天然同位素分馏（SNIF-NMR）指纹分析；等等。特别关注了使用 1D 和 2D NMR 测量来鉴定肝素的真伪。最后，概述了进一步的研究方向。我们的综述表明，化学计量学在药品的质量控制和真伪鉴定方面发挥着重要作用，其作用在未来肯定会进一步增强。建议在药品的开发和生产过程中或在质量控制实验室中实施所讨论的方法。
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