Metabolome Classification of CommercialHypericum perforatum(St. John's Wort) Preparations via UPLC-qTOF-MS and Chemometrics

Abstract

The growing interest in the efficacy of phytomedicines and herbal supplements but also the increase in legal requirements for safety and reliable contents of active principles drive the development of analytical methods for the quality control of complex, multicomponent mixtures as found in plant extracts of value for the pharmaceutical industry. Here, we describe an ultra-performance liquid chromatography method (UPLC) coupled with quadrupole time of flight mass spectrometry (qTOF-MS) measurements for the large scale analysis of H. perforatum plant material and its commercial preparations. Under optimized conditions, we were able to simultaneously quantify and identify 21 metabolites including 4 hyperforins, 3 catechins, 3 naphthodianthrones, 5 flavonoids, 3 fatty acids, and a phenolic acid. Principal component analysis (PCA) was used to ensure good analytical rigorousness and define both similarities and differences among Hypericum samples. A selection of batches from 9 commercially available H. perforatum products available on the German and Egyptian markets showed variable quality, particularly in hyperforins and fatty acid content. PCA analysis was able to discriminate between various preparations according to their global composition, including differentiation between various batches from the same supplier. To the best of our knowledge, this study provides the first approach utilizing UPLC-MS-based metabolic fingerprinting to reveal secondary metabolite compositional differences in Hypericum extract.

Metabolome Classification of Brassica napus L. Organs via UPLC–QTOF–PDA–MS and Their Anti‐oxidant Potential

“…Relative quantification of B. napus L. metabolite profiles after UPLC–MS was performed using XCMS data analysis software, which can be downloaded without charge as an R package from the Metlin Metabolite Database (http://137.131.20.83/download/) (Smith et al ., ). This software approach employs peak alignment, matching and comparison following the exact procedure described in Farag and Wessjohann (). Principal component analysis (PCA) was performed on the MS‐scaled data using custom script under the R 2.9.2 environment.…”

“…Compared with conventional (HPLC), ultraperformance liquid chromatography (UPLC) achieves rapid metabolite analysis and can obtain better peak separation than usually is possible with standard LC methods. Several studies have applied this new technology to look at metabolite profiles in closely allied plant taxa, different cultivars of individual taxa, or plants at different stages of development (Okada et al ., ; Cao et al ., ; Farag and Wessjohann, ). A complete screening of polyphenols in B. napus L. organs is still lacking despite the fact that it may represent an important dietary source for this class of compounds and would add economic value for by‐product wastes following oil processing.…”

Quality control of Hypericum perforatum L. analytical challenges and recent progress

“…An UPLC method coupled with quadrupole time of flight mass spectrometry (qTOF‐MS) was developed to simultaneously quantify and identify 21 metabolites including 4 hyperforins, 3 catechins, 3 naphthodianthrones, 5 flavonoids, 3 fatty acids and a phenolic acid from H. perforatum . Principal component analysis (PCA) was used to define characteristics of different SJW samples and based on this, to discriminate between various preparations (Table ) …”

Essential Elements and Their Relations to Phenolic Compounds in Infusions of Medicinal Plants Acquired from Different European Regions

“…Herbal medicinal products are still in focus of researchers worldwide and the consumption of herbal preparations, even in highly developed countries, is high [1–3]. In this situation, there is a necessity to monitor chemical composition of herbal preparations.…”