OpenNAU:An open-source platform for normalizing,analyzing,and visualizing cancer untargeted metabolomics data  

作　　者：Qingrong Sun Qingqing Xu Majie Wang Yongcheng Wang Dandan Zhang Maode Lai 

机构地区：[1]Department of Pathology and Key Laboratory of Disease Proteomics of Zhejiang Province,Zhejiang University School of Medicine,Hangzhou 310058,China [2]Liangzhu Laboratory,Zhejiang University Medical Center,Hangzhou 311121,China [3]Alibaba-Zhejiang University Joint Research Center of Future Digital Healthcare,Hangzhou 310058,China [4]Ningbo Kangning Hospital,Key Laboratory of Addiction Research of Zhejiang Province,Ningbo 315201,China [5]Department of Basic Medicine,School of Basic Medicine and Clinical Pharmacy,China Pharmaceutical University,Nanjing 211198,China

出　　处：《Chinese Journal of Cancer Research》2023年第5期550-562,共13页中国癌症研究（英文版）

摘　　要：Objective:As an important part of metabolomics analysis,untargeted metabolomics has become a powerful tool in the study of tumor mechanisms and the discovery of metabolic markers with high-throughput spectrometric data which also poses great challenges to data analysis,from the extraction of raw data to the identification of differential metabolites.To date,a large number of analytical tools and processes have been developed and constructed to serve untargeted metabolomics research.The different selection of analytical tools and parameter settings lead to varied results of untargeted metabolomics data.Our goal is to establish an easily operated platform and obtain a repeatable analysis result.Methods:We used the R language basic environment to construct the preprocessing system of the original data and the LAMP(Linux+Apache+MySQL+PHP)architecture to build a cloud mass spectrum data analysis system.Results:An open-source analysis software for untargeted metabolomics data(openNAU)was constructed.It includes the extraction of raw mass data and quality control for the identification of differential metabolic ion peaks.A reference metabolomics database based on public databases was also constructed.Conclusions:A complete analysis system platform for untargeted metabolomics was established.This platform provides a complete template interface for the addition and updating of the analysis process,so we can finish complex analyses of untargeted metabolomics with simple human-computer interactions.The source code can be downloaded from https://github.com/zjuRong/openNAU.

关 键 词：Untargeted metabolomics LAMP architecture shiny NORMALIZATION reference metabolomics 

分 类 号：TP3[自动化与计算机技术—计算机科学与技术]