化学计量学
四极飞行时间
主成分分析
色谱法
质谱法
化学
偏最小二乘回归
飞行时间质谱
代谢组学
线性判别分析
串联质谱法
人工智能
计算机科学
机器学习
离子
有机化学
电离
作者
Guiren Xue,Shi Su,Pengfei Yan,Jiawei Shang,Jianxin Wang,Chengye Yan,Jiaxi Li,Qiao Wang,Yingfeng Du,Liang Cao,Huijun Xu
标识
DOI:10.1016/j.foodres.2022.111021
摘要
Zingiberis Rhizoma (ZR) is a homologous plant with pungent tastes and aromas, which has unique nutritional value and tremendous application potentiality. Zingiberis Rhizoma Praeparatum (ZRP) and Carbonised Ginger (CG) are processed products of ZR through different processing methods, and they are commonly used ingredients in food supplements. This study used ZR, ZRP and CG from different batches to further understand composition differences after processing. Additionally, we performed non-targeted metabolomics-based profiling of gingerols by ultra-high-performance liquid chromatography coupled with hybrid triple quadrupole time-of-flight mass spectrometry (UHPLC-Q-TOF/MS) in combination with multivariate analysis and compounds identification. In which, we developed a comprehensive SWATH-IDA bi-directionally verified (SIBDV) method integrating the advantages of Sequential Windowed Acquisition of all Theoretical fragment ions (SWATHTM) and traditional information-dependent acquisition (IDA) mode for characterization of gingerols. Potential chemical markers were selected by principal component analysis (PCA) and orthogonal partial least squares discriminant analysis (OPLS-DA) of chemometrics methods. After that, the threshold variable importance in projection (VIP) value and P value were employed to screen the valuable MS features for discriminating ZR, ZRP and CG. In total, 59 gingerols in the different samples were structurally identified. Results allowed the selection of 33 gingerols, which are nominated as novel markers for materials authentication in ZR, ZRP and CG. The analysis of the study showed that the content of gingerols showed a downward trend after processing, but shogaols and gingerone compounds had an upward trend, resulting in differences in application and pharmacodynamic efficacy. These findings provide promising perspectives in the quality control of ZR, ZRP and CG, as well as for laying the foundation in food design and development.
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