【作者】 彭琛； Gregory Banik； Scott Ramos； 王涛； 夏斌；

【Author】 Chen Peng~a Gregory Banik~(*a) Scott Ramos~b Tao Wang~c Bin Xia~c a Bio-gad Laboratories,Inc.,Informatics Division,3316 Spring Garden Str.,Philadelphia,PA 19104,USA; b Infometrix,Inc.,STE 250,10634 East Riverside Dr.,Bothell,WA 98011,USA; c Beijing NMR Center,Peking University,Beijing 1088971

【机构】 Bio-Rad Laboratories,Inc.,Informatics Division,3316 Spring Garden Str.,Philadelphia,PA 19104,USA； Infometrix,Inc.,STE 250,10634 East Riverside Dr.,Bothell,WA 98011,USA； 北京核磁中心,北京大学；

【摘要】 <正>在当前基于核磁共振和多元数据分析的的代谢组学研究中,研究者往往需要使用多个处理软件来完成处理和分析任务．这种状况往往导致数据处理效率低下,由于各个软件输入输出接口并没有针对代谢组学研究的特殊应用而实现无缝连接,采用的软件有时候会对数据分析更多还原

【Abstract】 In NMR-based metabolomics studies,using multiple separate software packages-the status quo today-is not only inefficient,but can also create risky compromises for data analysis(e.g.,using Microsoft Excel to transfer the X matrix as an input to multivariate analysis limits the variable count to no more than 256,necessitating potentially erroneous data pruning of the original high- resolution data,which is normally 16 or 32K data points).These problems create a strong need for an integrated software system to cover the entire process from processing raw NMR data to multivariate analysis to metabolite database searching to biomarker identification.To address this need,we have developed the KnowItAII Metaboiomics Edition,which integrates the well-known Pirouette technology for multivariate processing as a collaboration with Infometrix.The consistent and efficient software environment also includes significantly improved batch nmr processing functions,database management for large quantities of spectral and molecular data,and our novel Overlay Density Heatmap(ODH)technology for spectral visualization and analysis.更多还原