Multi-Component Metabolic Classification of Commercial Feverfew Preparations via High-Field 1H-NMR Spectroscopy and Chemometrics

Abstract

There is increasing interest in evaluating the clinical efficacy of herbal medicines. However, there are significant analytical problems associated with quality control and the measurement of the overall composition of such complex, multi-component mixtures as normally required in the pharmaceutical industry. Here we describe a novel NMR spectroscopic and pattern recognition analytical approach to investigate composition and variability of a commonly used herbal medicine. 600 MHz (1)H-NMR spectroscopy and principal components analysis (PCA) was used to discriminate between batches of 14 commercially available feverfew samples based on multi-component metabolite profiles. Two of the batches were significantly different from the other twelve. The twelve remaining classes could be classified into discrete groups by PCA on the basis of minor differences in overall chemical composition. NMR based pattern recognition (PR) analysis of extracts proved to be superior to PR analysis of HPLC traces of the same mixtures. This work indicates the potential value of NMR combined with PCA for the characterisation of complex natural product mixtures, and the discrimination of samples containing allegedly identical ingredients.

Chemical profiling and chemical standardization of Vitex negundo using 13C NMR

“…PCA has been utilized to discriminate among commercial feverfew samples (Bailey et al, 2002), for quality control and authentication of chamomile (Wang et al, 2004), differentiation of Artemisia species (van der Kooy et al, 2008), and metabolite fingerprinting of ginseng (Lee et al, 2009).…”

“…NMR is robust, highly reproducible, and requires minimal sample preparation which minimizes experimental artifacts and bias. Because of the desire for highest sensitivity, 1H NMR is the most common technique used and is combined with chemometric methods to profile, fingerprint or discriminate among crude herbal samples (Bailey et al, 2002;Zulak et al, 2008;Lee et al, 2009;Kim et al, 2010;Mahmud et al, 2014), and for quality control (Wang et al, 2004, Rasmussen et al, 2006, van der Kooy et al, 2008. 1H NMR measurements of herbal medicines have been reported using magnetic fields from 300 to 800 MHz (Zulak et al, 2008;Kim et al, 2011).…”

Metabolomics as a Tool in Agriculture

“…There are several examples of the application of NMR in chemotaxonomy. The classiication of Ilex species [15], Cannabis sativa [16], Ephedra [17], and the metabolomic diferentiation and classiication of species of Verbascum [18], discrimination of commercial preparations of Matricaria [19] and commercial samples of catuaba [20], among others.…”

Detection of Butter Adulteration with Lard by Employing ¹H-NMR Spectroscopy and Multivariate Data Analysis

“…Qualitative investigations based on the combination of NMR and principal component analysis have been commonly applied in the fields of metabolic profiling 24 , food technology 25,26 and recently for the classification of feverfew preparations 27 . The present study highlights the application of 1 H-NMR spectra combined with multivariate data analysis for classification and quantification of butter adulterated with lard.…”