活性药物成分(API)鉴定新方法的开发是研究中心最重要的主题,制药业,和执法机构。这里,已开发出按品牌识别和分类含有对乙酰氨基酚(AAP)的药物片剂的系统。总的来说,对总共165个样品的11个品牌的15个片剂进行分析。采用多变量分析的中红外振动光谱。量子级联激光器(QCL)用作中红外源。记录在980-1600cm-1光谱范围内的IR光谱。使用五种不同的分类方法。首先,通过相关指数进行光谱搜索。第二,机器学习算法,如主成分分析(PCA),支持向量分类(SVC),决策树分类器(DTC),采用人工神经网络(ANN)对片剂按品牌进行分类。使用SNV和一阶导数作为预处理以改善光谱信息。Precision,召回,特异性,F1分数,和准确性被用作评估最佳SVC的标准,DEE,和获得的ANN分类模型。片剂的IR光谱显示存在的AAP和其它API的特征性振动信号。通过光谱搜索和PCA进行的光谱分类显示出区分品牌的局限性,特别是含有AAP作为唯一API的片剂。机器学习模型,特别是SVC,在根据其品牌对AAP片剂进行分类方面实现了很高的准确性,即使是只含AAP的品牌。
The development of new methods of identification of active pharmaceutical ingredients (API) is a subject of paramount importance for research centers, the pharmaceutical industry, and law enforcement agencies. Here, a system for identifying and classifying pharmaceutical tablets containing acetaminophen (AAP) by brand has been developed. In total, 15 tablets of 11 brands for a total of 165 samples were analyzed. Mid-infrared vibrational spectroscopy with multivariate analysis was employed. Quantum cascade lasers (QCLs) were used as mid-infrared sources. IR spectra in the spectral range 980-1600 cm-1 were recorded. Five different classification methods were used. First, a spectral search through correlation indices. Second, machine learning algorithms such as principal component analysis (PCA), support vector classification (SVC), decision tree classifier (DTC), and artificial neural network (ANN) were employed to classify tablets by brands. SNV and first derivative were used as preprocessing to improve the spectral information. Precision, recall, specificity, F1-score, and accuracy were used as criteria to evaluate the best SVC, DEE, and ANN classification models obtained. The IR spectra of the tablets show characteristic vibrational signals of AAP and other APIs present. Spectral classification by spectral search and PCA showed limitations in differentiating between brands, particularly for tablets containing AAP as the only API. Machine learning models, specifically SVC, achieved high accuracy in classifying AAP tablets according to their brand, even for brands containing only AAP.