Rapid identification and determination of adulteration in medicinal Arnebiae Radix by combining near infrared spectroscopy with chemometrics

[Display omitted] •Identify the authentic and adulterated medicinal AR by DD-SIMCA and PLS-DA.•Determine the concentration of adulteration in the adulterated AR by PLS and SVM.•The NIR-based method proved to be effective for quality control of medicinal AR. The medicinal Arnebia Radix (AR) is one of widely-used Chinese herbal medicines (CHMs), usually adulterated with non-medicinal species that seriously compromise the quality of AR and affect patients’ health. Detection of these adulterants is usually performed by using expensive and time-consuming analytical instruments. In this study, a rapid, non-destructive, and effective method was proposed to identify and determine the adulteration in the medicinal AR by near-infrared (NIR) spectroscopy coupled with chemometrics. 37 batches of medicinal AR samples originated from Arnebia euchroma (Royle) Johnst., 11 batches of non-medicinal AR samples including Onosma paniculatum Bur. et Franch and Arnebia benthamii (Wall. ex G. Don) Johnston, and 72 batches of adulterated AR samples were characterized by NIR spectroscopy. The data driven-soft independent modeling by class analogy (DD-SIMCA) and partial least squares-discriminant analysis (PLS-DA) were separately used to differentiate the authentic from adulterated AR samples. Then the PLS and support vector machine (SVM) were applied to predict the concentration of the adulteration in the adulterated AR samples, respectively. As a result, the classification accuracies of DD-SIMCA and PLS-DA models were 100% for the calibration set, and 96.7% vs. 100% for the prediction set. Moreover, the relative prediction deviation (RPD) values of PLS models reached 11.38 and 7.75 for quantifying two adulterants species, which were obviously superior to the SVM models. It can be concluded that the NIR spectroscopy coupled with chemometrics is feasible to identify the authentic from adulterated AR samples and quantify the adulteration in adulterated AR samples.