Multivariate Data Analysis for Drug Identification Using Energy-Dispersive X-Ray Diffraction
Multivariate Data Analysis for Drug Identification Using Energy-Dispersive X-Ray Diffraction
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DOI：
10.1109/tns.2008.2011551
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发表时间：
2009-06
影响因子：
1.8
通讯作者：
E. Cook;S. Pani;L. George;S. Hardwick;J. Horrocks;R. Speller
中科院分区：
文献类型：
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作者：
E. Cook;S. Pani;L. George;S. Hardwick;J. Horrocks;R. Speller
初步研究表明，多变量分析（MVA）用于根据能量分散X射线衍射图案进行药物鉴定的有效性。通过将MVA应用于实验数据和模拟数据，开发了从混合组合物样品的衍射轮廓预测药物含量的统计模型。单独的数据集被用于建立和测试模型。使用实验和模拟数据，并比较MVA预测。实验数据包括使用HPGe检测器获取的含有各种切割剂的小（5 mm直径）药物样品的衍射图案;模拟数据包括包含模拟药物的材料（即，在相关动量传递范围内具有尖锐衍射峰的材料）和典型的包装材料。HPGe探测器（能量分辨率0.7 keV，在59.5 keV）和CZT探测器（能量分辨率4 keV，在所有的能量）进行了模拟。MVA用于预测药物含量。在所有情况下，应用不同的统计数据来评估模型的检测限。多变量分析已被证明在确定药物的存在及其浓度方面是有效的。由于角分辨率对峰展宽的贡献很大，所以当使用CZT时，没有发现准确度的显著降低。
Preliminary studies have shown the effectiveness of multivariate analysis (MVA) for drug identification from energy-dispersive X-ray diffraction patterns. A statistical model to predict drug content from the diffraction profile of a sample of mixed composition was developed by applying MVA to both experimental and simulated data. Separate data-sets were used for building and testing the models. Both experimental and simulated data were used and the MVA predictions compared. Experimental data included diffraction patterns from small (5 mm diameter) drug samples with various cutting agents, acquired with a HPGe detector; simulated data included diffraction patterns of samples including materials simulating drugs (i.e., materials featuring sharp diffraction peaks in the relevant momentum transfer range) and typical packaging materials. Both a HPGe detector (energy resolution 0.7 keV at 59.5 keV) and a CZT detector (energy resolution 4 keV at all energies) were simulated. MVA was used to predict the drug content. In all cases different statistics were applied to assess the detection limits of the models. Multivariate analysis has proved effective in both identifying the presence of a drug and its concentration. Due to the large contribution to peak broadening given by angular resolution, no significant decrease in accuracy has been found when using CZT with respect to HPGe data.