Exploring chemical markers and identifying phenolic markers using a metabolomics strategy and chemometrics to study the different origins of defatted Coix seed

Coix seed, a prevalent medicinal and food-homologous plant, is extensively consumed in Asia. It has various pharmacological properties, such as anti-inflammatory and anticancer effects. Coix seed oil, as its main component, is widely produced. However, during the industrial production process of Coix seed oil, substantial byproducts are produced, namely, defatted Coix seeds, which are also worth researching. Currently, it remains unclear whether there will be differences in defatted Coix seeds obtained from different geographical locations, with previous studies reporting that phenolic compounds in defatted Coix seeds have a significant utilization value. In this study, firstly, the TPC and TFC of samples collected in three temperature zones were detected. Subsequently, UPLC-Q-TOF/MS was used to analyze the samples, and a metabolomics data processing strategy and chemometric analysis method were established. We have confirmed the presence of flavonoids and phenolic compounds in 30 batches of Coix seed from different temperature zones in China, and concluded that the overall quality of Coix seed from different batches is relatively stable. With the established strategy, 12 characteristic chemical markers were identified, and 5 valuable phenolic chemical markers were selected for distinguishing the origin of Coix seed and evaluating the quality of defatted Coix seed. Among them, proanthocyanidin A2 has the highest content in defatted Coix seed in subtropical regions, while the content of caffeic acid, naringin, rutin, and chlorogenic acid decreases from north to south. The strategy proposed in this study may provide some basis for the quality control and rational use of defatted Coix seeds.