Cyperi Rhizoma (Chinese name: Xiangfu) is a widely utilized herbal medicine in traditional Chinese medicine, particularly for the treatment of primary dysmenorrhea [1]. The chemical composition of Cyperi Rhizoma is highly complex [2]. Compounds isolated from Cyperi Rhizoma primarily include essential oils [3], flavonoids [4], alkaloids [5], triterpenoids [6], sterols [7], and sugars [8]. Numerous studies have demonstrated that these chemical constituents exhibit a broad range of pharmacological activities, including anti-depressant [9], hypoglycemic [10], anti-tumor [11], anti-inflammatory [12], antibacterial [13], and anti-primary dysmenorrhea [14] effects. The efficacy of Cyperi Rhizoma in alleviating primary dysmenorrhea has been well established. And it has been confirmed that the essential components in Cyperi Rhizoma play a key role in the treatment of primary dysmenorrhea. Among these, cyperenone and α-cyperone have been identified as the key active substances contributing to its effectiveness [[15], [16], [17]].

The research group's previous study revealed that the essential components of Cyperi Rhizoma from various regions of China are influenced by factors such as climate conditions, soil environment, harvesting, and processing methods. These factors result in significant differences in the types, contents, and proportions of chemical components, which in turn lead to variations in pharmaceutical effects [18,19]. Consequently, studying the correlation between the essential components and their regional origins can offer valuable references for the clinical selection of Cyperi Rhizoma with optimal efficacy, holding significant application potential. However, current research on the essential components of Cyperi Rhizoma predominantly focuses on the extraction, chemical composition analysis, and drug efficacy. Systematic investigations into the chemical components of Cyperi Rhizoma from different regions of China, particularly the correlation between regions and chemical compositions, remain limited.

The 3D van Krevelen diagram is a visual statistical tool with unique advantages in managing complex chemical component data, gaining recognition among many scholars [[20], [21], [22], [23], [24]]. In this study, a substantial number of Cyperi Rhizoma samples were collected from various regions of China, and their essential components were analyzed using HS-GC–MS. Atomic ratios (H/C and O/C) of each compound were calculated, with the H/C ratio plotted on the X-axis, the O/C ratio on the Y-axis, and the relative content of each compound represented on the Z-axis. Using Matlab 8.0 software, 3D van Krevelen diagrams were generated, transforming the essential component data into three-dimensional visual maps. These diagrams effectively depicted the characteristics of the essential components in Cyperi Rhizoma from different regions of China and identified regional variations in their composition. The development of a novel visual quality evaluation model for TCM based on the 3D van Krevelen diagram offers a new approach for assessing TCM quality.