کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10255528 | 161738 | 2014 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Selecting relevant Fourier transform infrared spectroscopy wavenumbers for clustering authentic and counterfeit drug samples
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آنالیزی یا شیمی تجزیه
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چکیده انگلیسی
This paper proposes a novel method for selecting subsets of wavenumbers provided by attenuated total reflectance by Fourier transform infrared (ATR-FTIR) spectroscopy able to improve the clustering of medicine samples into two groups; i.e., authentic or fraudulent. For that matter, we apply principal components analysis (PCA) to ATR-FTIR data, and derive two variable importance indices from the PCA parameters. Next, an iterative variable (i.e. wavenumbers) elimination procedure and sample clustering through k-means and Fuzzy C-means techniques are carried out; clustering performance is assessed by the Silhouette Index (SI). The performance of the proposed method is compared with a greedy variable selection method, the “leave one variable out at a time” approach, in terms of clustering quality, percent of retained variables, and computational time. When applied to Viagra ATR-FTIR data, our propositions increased the average SI from 0.5307 to 0.8603 using 0.61% of the original 661 wavenumbers; as for Cialis ATR-FTIR data, clustering quality increased from 0.7548 to 0.8681 when 1.21% of the original wavenumbers were retained in the procedure. The retained wavenumbers, located in the 1091-1046 cmâ 1 region, comprise the lactose typically hailed as key substance to discriminate between authentic and counterfeit samples.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Science & Justice - Volume 54, Issue 5, September 2014, Pages 363-368
Journal: Science & Justice - Volume 54, Issue 5, September 2014, Pages 363-368
نویسندگان
Michel J. Anzanello, Flavio S. Fogliatto, Rafael S. Ortiz, Renata Limberger, Kristiane Mariotti,