Chemometric Approach for Profiling of Metabolites of Potential Antioxidant Activity in Apiaceae Species Based on LC-PDA-ESI-MS/MS and FT-NIR

Abstract

Chemometrics is a tool for data mining and unlocking the door for solving big data queries. Apiaceae is a family species which is commonly cultivated worldwide. Although members of this species are widely used as antioxidant, antibacterial, antifungal, and anti-inflammatory agents, their metabolites profiling remains ambiguous. Based on WHO support, chemometrics has been used in evaluating the quality and authenticity of the herbal products. The objective of this study is to profile and characterize phenolic metabolites in nine species from Egyptian cultivars and three different species of German cultivars from the Apiaceae family using multivariate analysis after LC-PDA-ESI-MS/MS and near infrared spectroscopy data are generated. Principal component analysis was successfully applied to distinguish between the nine Egyptian cultivars and the three German cultivars, and hierarchical cluster analysis also confirmed this distinctive clustering. Partial least square regression (PLS-R) models showed a relationship between phytochemicals and antioxidant activities. The metabolites responsible for the clustering pattern and variables important for projection (VIP) were identified, being twelve amongst nine Egyptian cultivar samples and thirteen amongst the Egyptian cultivar and the German cultivar comparison. The identified VIPs were also correlated with the antioxidant activity using PLS-R. In conclusion, the study showed novelty in the application of hyphenated analytical techniques and chemometrics that assist in quality control of herbal medicine.

Unveiling the bioactive potential of Pimpinella anisum L. leaf extracts: Chromatographic profiling, antimicrobial efficiency, and cytotoxicity analysis

“…Scientists are interested in the many different chemicals found in herbal extracts and their effects on the body. But the problem is finding a method to quickly and cost-effectively identify useful substances from complex natural mixtures (Atta et al, 2023). Secondary compounds produced by plants are considered to help protect plants from disease-causing organisms by stopping their growth and lowering the chance of infection.…”