Automatic untargeted metabolic profiling analysis coupled with Chemometrics for improving metabolite identification quality to enhance geographical origin discrimination capability

作者：Han, Lu; Zhang, Yue-Ming; Song, Jing-Jing; Fan, Mei-Juan; Yu, Yong-Jie^*; Liu, Ping-Ping; Zheng, Qing-Xia; Chen, Qian-Si; Bai, Chang-Cai; Sun, Tao; She, Yuan-Bin^*

来源：Journal of Chromatography A, 2018, 1541: 12-20.

DOI：10.1016/j.chroma.2018.02.017

• Untargeted metabolic profiling analysis
• Peak resolution
• Two-way encoding PLS model
• Geographical origin discrimination
• Flaxseed

Untargeted metabolic profiling analysis is employed to screen metabolites for specific purposes, such as geographical origin discrimination. However, the data analysis remains a challenging task. In this work, a new automatic untargeted metabolic profiling analysis coupled with a chemometric strategy was developed to improve the metabolite identification results and to enhance the geographical origin discrimination capability. Automatic untargeted metabolic profiling analysis with chemometrics (AuMPAC) was used to screen the total ion chromatographic (TIC) peaks that showed significant differences among the various geographical regions. Then, a chemometric peak resolution strategy is employed for the screened TIC peaks. The retrieved components were further analyzed using ANOVA, and those that showed significant differences were used to build a geographical origin discrimination model by using two-way encoding partial least squares. To demonstrate its performance, a geographical origin discrimination of flaxseed samples from six geographical regions in China was conducted, and 18 TIC peaks were screened. A total of 19 significant different metabolites were obtained after the peak resolution. The accuracy of the geographical origin discrimination was up to 98%. A comparison of the AuMPAC, AMDIS, and XCMS indicated that AuMPACobtained the best geographical origin discrimination results. In conclusion, AuMPAC provided another method for data analysis.

• 出版日期2018-3-16
• 单位浙江工业大学; 中国烟草总公司郑州烟草研究院; 宁夏医科大学