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Time-Gated Raman Spectroscopy for Quantitative Determination of Solid-State Forms of Fluorescent Pharmaceuticals.
Analytical Chemistry ( IF 6.7 ) Pub Date : 2018-03-19 , DOI: 10.1021/acs.analchem.8b00298 Tiina Lipiäinen 1 , Jenni Pessi 1 , Parisa Movahedi 2 , Juha Koivistoinen 3 , Lauri Kurki 4 , Mari Tenhunen 4 , Jouko Yliruusi 1 , Anne M Juppo 1 , Jukka Heikkonen 2 , Tapio Pahikkala 2 , Clare J Strachan 1
Analytical Chemistry ( IF 6.7 ) Pub Date : 2018-03-19 , DOI: 10.1021/acs.analchem.8b00298 Tiina Lipiäinen 1 , Jenni Pessi 1 , Parisa Movahedi 2 , Juha Koivistoinen 3 , Lauri Kurki 4 , Mari Tenhunen 4 , Jouko Yliruusi 1 , Anne M Juppo 1 , Jukka Heikkonen 2 , Tapio Pahikkala 2 , Clare J Strachan 1
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Raman spectroscopy is widely used for quantitative pharmaceutical analysis, but a common obstacle to its use is sample fluorescence masking the Raman signal. Time-gating provides an instrument-based method for rejecting fluorescence through temporal resolution of the spectral signal and allows Raman spectra of fluorescent materials to be obtained. An additional practical advantage is that analysis is possible in ambient lighting. This study assesses the efficacy of time-gated Raman spectroscopy for the quantitative measurement of fluorescent pharmaceuticals. Time-gated Raman spectroscopy with a 128 × (2) × 4 CMOS SPAD detector was applied for quantitative analysis of ternary mixtures of solid-state forms of the model drug, piroxicam (PRX). Partial least-squares (PLS) regression allowed quantification, with Raman-active time domain selection (based on visual inspection) improving performance. Model performance was further improved by using kernel-based regularized least-squares (RLS) regression with greedy feature selection in which the data use in both the Raman shift and time dimensions was statistically optimized. Overall, time-gated Raman spectroscopy, especially with optimized data analysis in both the spectral and time dimensions, shows potential for sensitive and relatively routine quantitative analysis of photoluminescent pharmaceuticals during drug development and manufacturing.
中文翻译：
用于荧光药物固态形式定量测定的时间选通拉曼光谱。
拉曼光谱广泛用于定量药物分析，但其使用的一个常见障碍是样品荧光掩盖了拉曼信号。时间选通提供了一种基于仪器的方法，通过光谱信号的时间分辨率来抑制荧光，并可以获得荧光材料的拉曼光谱。另一个实际优点是可以在环境照明下进行分析。本研究评估了时间选通拉曼光谱对荧光药物定量测量的功效。采用带有 128 × (2) × 4 CMOS SPAD 检测器的时间选通拉曼光谱对模型药物吡罗昔康 (PRX) 的固态形式的三元混合物进行定量分析。偏最小二乘 (PLS) 回归允许量化，拉曼活性时域选择（基于目视检查）可提高性能。通过使用基于内核的正则化最小二乘 (RLS) 回归和贪婪特征选择，模型性能得到进一步提高，其中拉曼位移和时间维度的数据使用都经过统计优化。总体而言，时间选通拉曼光谱，特别是在光谱和时间维度上进行优化的数据分析，显示出在药物开发和制造过程中对光致发光药物进行灵敏且相对常规的定量分析的潜力。
更新日期：2018-03-07
中文翻译：
用于荧光药物固态形式定量测定的时间选通拉曼光谱。
拉曼光谱广泛用于定量药物分析，但其使用的一个常见障碍是样品荧光掩盖了拉曼信号。时间选通提供了一种基于仪器的方法，通过光谱信号的时间分辨率来抑制荧光，并可以获得荧光材料的拉曼光谱。另一个实际优点是可以在环境照明下进行分析。本研究评估了时间选通拉曼光谱对荧光药物定量测量的功效。采用带有 128 × (2) × 4 CMOS SPAD 检测器的时间选通拉曼光谱对模型药物吡罗昔康 (PRX) 的固态形式的三元混合物进行定量分析。偏最小二乘 (PLS) 回归允许量化，拉曼活性时域选择（基于目视检查）可提高性能。通过使用基于内核的正则化最小二乘 (RLS) 回归和贪婪特征选择，模型性能得到进一步提高，其中拉曼位移和时间维度的数据使用都经过统计优化。总体而言，时间选通拉曼光谱，特别是在光谱和时间维度上进行优化的数据分析，显示出在药物开发和制造过程中对光致发光药物进行灵敏且相对常规的定量分析的潜力。
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