Chemometric attenuated total reflectance fourier transform infrared spectroscopy method for routine screening of paracetamol, ibuprofen, and aspirin adulteration in herbal medicines

Abstract

Simple and reliable screening tools for herbal medicine drug adulteration are required, especially in rural areas where complex instrumental methods like HPLC face challenges such as logistics and complex operational processes. Attenuated Total Reflectance Fourier Transform Infrared (ATR-FTIR) is a good identification tool in drug quality control, and its operation is much simpler compared to HPLC, as it requires less sample preparation and has a simple operation. To improve its selectivity in analyzing multicomponent samples like herbal medicine, ATR-FTIR could be combined with chemometric methods such as Linear Discriminant Analysis (LDA). In order to establish itself as a routine testing method, ATR-FTIR combined with LDA will be compared against the currently validated HPLC method. The model's overall % correct classification results are 99.2% with cross-validation at 95.8% in the training set samples. Comparative testing shows 100% correct results (16 out of 16) in classification compared to the HPLC method. The results of the testing set samples' predictions are consistent with the cross-validation of the training set samples. Against the HPLC method, the model shows over 90% correct classification and could become a good candidate for routine screening tools for detecting adulteration of herbal products with paracetamol, ibuprofen, and aspirin.