拉曼光谱法检测化学品

由于紧凑坚固手持式拉曼光谱仪的出现，满足了现行GMP规范 （Good Manufacturing Practices cGMP)的要求，为医药化学家提供了更多把实验室分析带到现场的机会。本文讨论了采用手持拉曼光谱仪对一系列知名药物的化学定性鉴别（片剂和胶囊）。该方法的建立采用两台仪器对药品单独分析，然后把方法转移到第三台仪器进行方法学上得验证。一种创新的决策计算模型被用来评估未知样品和标准参考物质拉曼图谱的相关性。这种创新算法不仅考虑了准确度（accuracy）,更加关注精确度（不确定度/可靠性uncertainty/reliability),这样消除了在图谱搜索中经常发生的人为误差。 本文阐明了采用便携式拉曼光谱仪进行化学鉴定中方法开发，验证及转移的可靠性。 索引标题：拉曼光谱，化学鉴定，远程分析，选择性;假冒药品;手持式仪器。 The advent of robust, rugged, and current Good Manufacturing Practices (cGMP) compliant hand-held Raman spectrometers provides a wealth of opportunities for the analytical pharmaceutical chemist to bring the laboratory to the sample. This paper discusses the use of hand-held Raman spectrometers for the development of qualitative chemical identification methods for a number of well-known pharmaceutical products (tablets and capsules). Methods were developed on two different instruments and transferred to a third instrument for application of the methodology to independently obtained drug products. A novel decision algorithm is presented for the assessment of the correlation between the Raman spectrum of the unknown sample to the spectrum of the authentic reference material. This novel algorithm considers accuracy but more importantly precision (uncertainty/reliability), thus removing human bias that is associated with typical spectral searching approaches. The results presented in this paper show the reliability of developing, validating, and transferring chemical identification assays on hand-held Raman spectrometers. Index Headings: Raman spectroscopy; Chemical identification; Remote analysis; Selectivity; Counterfeit drugs; Hand-held instrumentation.