Spatial metabolomics and feature-based molecular networking to unveiling in-situ quality markers landscape and reflecting geographic origins of pomegranate seeds

Yuye Gao; Tian Tian; Xiaojing Liu; Yi Zhang; Ping Hai; Wei Zhang; Yujia Zhai; Chen Wang; Jian-Lin Wu; Jun Wen; Tingting Zhou

doi:10.1016/j.foodchem.2025.142761

Spatial metabolomics and feature-based molecular networking to unveiling in-situ quality markers landscape and reflecting geographic origins of pomegranate seeds

Food Chem. 2025 Jan 3:471:142761. doi: 10.1016/j.foodchem.2025.142761. Online ahead of print.

Authors

Yuye Gao¹, Tian Tian¹, Xiaojing Liu¹, Yi Zhang², Ping Hai³, Wei Zhang³, Yujia Zhai¹, Chen Wang⁴, Jian-Lin Wu⁵, Jun Wen⁶, Tingting Zhou⁷

Affiliations

¹ Department of Pharmaceutical Analysis, School of Pharmacy, Second Military Medical University, Shanghai, China; Shanghai Key Laboratory for Pharmaceutical Metabolite Research, School of Pharmacy, Second Military Medical University, Shanghai, China.
² State Key Laboratory of NBC Protection for Civilians, Beijing 102205, China.
³ NMPA Key Laboratory for Quality Control of Traditional Chinese and Tibetan Medicine, Qinghai Provincial Drug Inspection and Testing Institute, Xining, China.
⁴ State Key Laboratory of NBC Protection for Civilians, Beijing 102205, China. Electronic address: [email protected].
⁵ State Key Laboratory for Quality Research of Chinese Medicines, Macau University of Science and Technology, Avenida Wai Long, Taipa, Macao. Electronic address: [email protected].
⁶ Department of Pharmaceutical Analysis, School of Pharmacy, Second Military Medical University, Shanghai, China; Shanghai Key Laboratory for Pharmaceutical Metabolite Research, School of Pharmacy, Second Military Medical University, Shanghai, China. Electronic address: [email protected].
⁷ Department of Pharmaceutical Analysis, School of Pharmacy, Second Military Medical University, Shanghai, China; Shanghai Key Laboratory for Pharmaceutical Metabolite Research, School of Pharmacy, Second Military Medical University, Shanghai, China. Electronic address: [email protected].

PMID: 39788015
DOI: 10.1016/j.foodchem.2025.142761

Abstract

Pomegranate seeds, a by-product of pomegranate processing, are gaining attention in food industries due to their high antioxidant activity. However, the lack of quality markers reflecting activity and spatial characteristics limits their utilization and product stability. In this research, a selective and sensitive method integrating ultra performance liquid chromatography-quadrupole time-of-flight mass spectrometry with feature-based molecular networking, and desorption electrospray ionization-mass spectrometry imaging developed to identify components and locate in-situ images of quality markers via spatial metabolomics analysis. Additionally, molecular docking analyses and 2,2-Diphenyl-1-picrylhydrazyl (DPPH) free radical scavenging assays validated the antioxidant quality markers and elucidated correlations between these markers, regions, and activity. A total of 227 components were identified, and six were selected as quality markers for pomegranate seeds, reflecting their antioxidant activity and spatial characteristics. Consequently, this research provides an efficient method for screening food quality markers based on activity and spatial characteristics, providing insights into food quality evaluation.

Keywords: Antioxidant activity; Feature-based molecular networking; Pomegranate seeds; Quality markers; Spatial metabolomics.