高等学校化学学报2016，Vol.37Issue(4)：626-632,7.DOI:10.7503/cjcu20150826
多批次肝衰竭患者呼出气体的电喷雾萃取电离质谱检测及代谢组学数据分析
EESI-MS Detection and Statistical Analysis of Multi-batch of Exhaled Breath Metabolomics Data of Liver Failure Patients
摘要
Abstract
In metabolomics studies, the number of samples should be enough to guarantee the reliability of data statistical analysis. The effective storage time of exhaled breath is short, and it is difficult to collect and detect a large number of breath samples in a short time. Combining multi batches of samples may obtain a large data, but usually there is a large variance between batches induced by ambient air varying. In this paper, the exhaled breath data of liver failure patients and healthy volunteers were obtained by high resolution extractive electrospray ionization mass spectrometry( EESI-MS) and then analyzed by multi-block partial least square( MB-PLS) . The results were compared with traditional PLS method and showed its strength of removing the variance of batches for modeling. Moreover, we provided a variable selection strategy that based on varia-ble importance in the projection( VIP) of MB-PLS to reduce the redundancy of data and eliminate the effect of non-information variables for modeling, and the performance of MB-PLS model had a great improvement.关键词
呼出气体/代谢组学/电喷雾萃取电离质谱/多块偏最小二乘分析Key words
Exhaled breath/Metabolomics/Extractive electrospray ionization mass spectrometry/Multi-block partial least square analysis分类
化学化工引用本文复制引用
李鹏辉,邓伶莉,罗娇,李巍,宁晶,丁健桦,邬小萍..多批次肝衰竭患者呼出气体的电喷雾萃取电离质谱检测及代谢组学数据分析[J].高等学校化学学报,2016,37(4):626-632,7.基金项目
江西省重大科技创新研究项目(批准号:20124ACB00700)、 长江学者和创新团队发展计划项目(批准号: IRT13054)和国家自然科学基金(批准号:21265002)资助.Supported by the Jiangxi Major Scientific and Technological Innovation Research Project, China(No. 2012ACB00700), the Program for Changjiang Scholars and Innovative Research Team in University, China(No. IRT13054) and the National Natural Science Foundation of China (No. 21265002). （批准号:20124ACB00700）
