Autonomous metabolomics for rapid metabolite identification in global profiling.
Autonomous metabolomics for rapid metabolite identification in global profiling.
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DOI：
10.1021/ac5025649
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发表时间：
2015-01-20
影响因子：
7.4
通讯作者：
Siuzdak, Gary
中科院分区：
文献类型：
--
作者：
Benton, H. Paul;Ivanisevic, Julijana;Mahieu, Nathaniel G.;Kurczy, Michael E.;Johnson, Caroline H.;Franco, Lauren;Rinehart, Duane;Valentine, Elizabeth;Gowda, Harsha;Ubhi, Baljit K.;Tautenhahn, Ralf;Gieschen, Andrew;Fields, Matthew W.;Patti, Gary J.;Siuzdak, Gary
将质谱分析与串联质谱学数据采集相结合的自主代谢工作流程被设计为允许同时进行数据处理和代谢物表征。虽然以前的串联质谱学数据是在飞行中产生的，但这里描述的实验将这项技术与XCMS和Metlin的生物信息资源相结合。由于这种独特的集成，我们可以分析大型剖析数据集，同时获得结构识别。通过对细菌样本工作流程的验证，可以对数千种代谢物特征进行分析，同时获得串联的质谱图数据。串联质谱学数据采集实现了对Metlin串联质谱学数据库的自动搜索和匹配，将当前的工作流程从几天缩短到几个小时。总体而言，非靶向代谢组学的自主方法提供了一种有效的代谢组分析方法，并最终将允许在系统生物学水平上更快地整合比较分析、代谢物鉴定和数据分析。
An autonomous metabolomic workflow combining mass spectrometry analysis with tandem mass spectrometry data acquisition was designed to allow for simultaneous data processing and metabolite characterization. Although previously tandem mass spectrometry data have been generated on the fly, the experiments described herein combine this technology with the bioinformatic resources of XCMS and METLIN. As a result of this unique integration, we can analyze large profiling datasets and simultaneously obtain structural identifications. Validation of the workflow on bacterial samples allowed the profiling on the order of a thousand metabolite features with simultaneous tandem mass spectra data acquisition. The tandem mass spectrometry data acquisition enabled automatic search and matching against the METLIN tandem mass spectrometry database, shortening the current workflow from days to hours. Overall, the autonomous approach to untargeted metabolomics provides an efficient means of metabolomic profiling, and will ultimately allow the more rapid integration of comparative analyses, metabolite identification, and data analysis at a systems biology level.
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影响因子：
7.4
作者：
Johnson, Caroline H.;Ivanisevic, Julijana;Benton, H. Paul;Siuzdak, Gary
通讯作者：
Siuzdak, Gary
影响因子：
7.4
作者：
Gowda, Harsha;Ivanisevic, Julijana;Johnson, Caroline H.;Kurczy, Michael E.;Benton, H. Paul;Rinehart, Duane;Thomas Nguyen;Ray, Jayashree;Kuehl, Jennifer;Arevalo, Bernardo;Westenskow, Peter D.;Wang, Junhua;Arkin, Adam P.;Deutschbauer, Adam M.;Patti, Gary J.;Siuzdak, Gary
通讯作者：
Siuzdak, Gary
影响因子：
46.9
作者：
Fiehn, O;Kopka, J;Willmitzer, L
通讯作者：
Willmitzer, L
影响因子：
14.9
作者：
Wishart DS;Jewison T;Guo AC;Wilson M;Knox C;Liu Y;Djoumbou Y;Mandal R;Aziat F;Dong E;Bouatra S;Sinelnikov I;Arndt D;Xia J;Liu P;Yallou F;Bjorndahl T;Perez-Pineiro R;Eisner R;Allen F;Neveu V;Greiner R;Scalbert A
通讯作者：
Scalbert A
影响因子：
7.4
作者：
Mahieu, Nathaniel Guy;Huang, Xiaojing;Chen, Ying-Jr;Patti, Gary J.
通讯作者：
Patti, Gary J.