Proanthocyanidins as the marker of amomum fruit from three botanical origins based on comprehensive profiling with LC–MS and GC–MS combined with chemometrics

Abstract Introduction Amomum fruit, also known as Sharen, serves as both a functional food and a traditional Chinese medicine with significant pharmacological activities. However, there are three botanical origins of Amomum fruit: Amomum villosum Lour. (AVL), Amomum villosum Lour. var. xanthioides T. L. (AVX), and Amomum longiligulare T. L. Wu (ALW). Objective Conducting a comprehensive chemical composition analysis of Amomum fruit from three botanical origins aims to identify potential differences in metabolic characteristics. Methods To annotate the metabolic characteristic ions of multi‐origin Amomum fruit, we employed metabolomic techniques, including ultra‐high‐performance liquid chromatography (LC) coupled with linear ion trap‐Orbitrap–tandem mass spectrometry (MS) and gas chromatography–MS, in conjunction with feature‐based molecular networking technology. Additionally, chemometrics was utilized to examine the correlations between the various botanical origins. Results A total of 201 non‐volatile and 151 volatile metabolites were annotated, and most of the proanthocyanidins and flavonoids were identified by feature‐based molecular networking. Additionally, 61 non‐volatile and 45 volatile feature ions were screened out for classification. Principal component analysis, orthogonal projection to latent structures discrimination analysis, and heat map analysis were employed to clearly distinguish the metabolite profiles of Amomum fruit from different origins. Hierarchical clustering analysis indicated that proanthocyanidins C1 and C2, as well as proanthocyanins oligomers, show significant differential expression between AVX and AVL, which could be the new quality markers for the classification. Conclusion Classification of the botanical origin of Amomum fruit based on LC–MS characteristic ions proved to be more advantageous. This study introduces new strategies and technical support for the quality control of Amomum fruit and facilitates the identification of unknown compounds for future research.