药品真实性评估的自适应波数选择框架

IF 3.1 3区 医学 Q2 CHEMISTRY, ANALYTICAL
Fábio do Prado Puglia , Michel J. Anzanello , Marco Flôres Ferrão , Rafael Scorsatto Ortiz , Kristiane Mariotti , Ânderson Ramos Carvalho
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引用次数: 0

摘要

假药的泛滥对全球卫生构成重大挑战。ATR-FTIR光谱提供了一种快速有效的方法来分析这些产品,但光谱数据的高维要求有效的波数选择。本文介绍了一种新的两步自适应波数选择框架,用于真假药品分类。该方法首先根据类距离将光谱数据划分为区间,然后进行结合波数相关性和冗余度的迭代排序过程。通过惩罚相关特征,我们的方法避免了冗余信息并确定了最佳波数组合。当应用于Cialis数据集时,所提出的方法获得了近乎完美的精度(99.97 %),仅保留2.9个波数;对于伟哥数据集,该方法在保留12.4个波数的子集的同时达到了98.73 %的准确率。与只有相关性的替代方法相比,我们的方法在所有分类器中保留了更少的波数,同时始终实现相当甚至更高的分类性能。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Adaptive wavenumber selection framework for medicine authenticity assessment
The proliferation of counterfeit medicines presents a critical challenge to global health. ATR-FTIR spectroscopy offers a rapid and efficient means of analyzing these products, but the high dimensionality of spectral data requires effective wavenumber selection. This paper introduces a novel two-step adaptive wavenumber selection framework for classifying authentic and falsified medicines. The method initially partitions spectral data into intervals based on class distance, followed by an iterative ranking process that integrates both wavenumber relevance and redundancy. By penalizing correlated features, our approach avoids redundant information and identifies optimal wavenumber combinations. When applied to the Cialis dataset, the proposed approach achieved near-perfect accuracy (99.97 %), retaining only 2.9 wavenumbers; as for the Viagra dataset, the method achieved 98.73 % accuracy while retaining a subset of 12.4 wavenumbers. Compared to the relevance-only alternative approach, our method retained significantly fewer wavenumbers across all classifiers while consistently achieving comparable or even higher classification performance.
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来源期刊
CiteScore
6.70
自引率
5.90%
发文量
588
审稿时长
37 days
期刊介绍: This journal is an international medium directed towards the needs of academic, clinical, government and industrial analysis by publishing original research reports and critical reviews on pharmaceutical and biomedical analysis. It covers the interdisciplinary aspects of analysis in the pharmaceutical, biomedical and clinical sciences, including developments in analytical methodology, instrumentation, computation and interpretation. Submissions on novel applications focusing on drug purity and stability studies, pharmacokinetics, therapeutic monitoring, metabolic profiling; drug-related aspects of analytical biochemistry and forensic toxicology; quality assurance in the pharmaceutical industry are also welcome. Studies from areas of well established and poorly selective methods, such as UV-VIS spectrophotometry (including derivative and multi-wavelength measurements), basic electroanalytical (potentiometric, polarographic and voltammetric) methods, fluorimetry, flow-injection analysis, etc. are accepted for publication in exceptional cases only, if a unique and substantial advantage over presently known systems is demonstrated. The same applies to the assay of simple drug formulations by any kind of methods and the determination of drugs in biological samples based merely on spiked samples. Drug purity/stability studies should contain information on the structure elucidation of the impurities/degradants.
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