Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets.
Automated workflows for accurate mass-based putative metabolite identification in LC/MS-derived metabolomic datasets.
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DOI：
10.1093/bioinformatics/btr079
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发表时间：
2011-04-15
期刊：
影响因子：
--
通讯作者：
Dunn WB
中科院分区：
文献类型：
--
作者：
Brown M;Wedge DC;Goodacre R;Kell DB;Baker PN;Kenny LC;Mamas MA;Neyses L;Dunn WB
动机：代谢物的研究（代谢组学）越来越多地被应用于研究微生物，植物，环境和哺乳动物系统。限制因素之一是从复杂数据集中存在的质谱信号中化学鉴定代谢物。结果如下：已经开发了三个工作流程，以允许快速，自动化和高通量的注释和推定的代谢物鉴定的电喷雾LC-MS衍生的代谢组学数据集。工作流集合定义为PUTMEDID_LCMS，并执行特征注释、准确m/z与中性分子和相关分子式的准确质量的匹配以及分子式与代谢物参考文件的匹配。该软件独立于所应用的仪器和数据预处理。通过对实验数据的复杂询问，消除许多伪影、同位素、多电荷和复杂加合物峰的不准确匹配，减少了假阳性的数量。可用性：工作流程、标准操作程序和更多信息可在http://www.mcisb.org/resources/putmedid.html上公开查阅。 联系人：沃里克. manchester.ac.uk
Motivation: The study of metabolites (metabolomics) is increasingly being applied to investigate microbial, plant, environmental and mammalian systems. One of the limiting factors is that of chemically identifying metabolites from mass spectrometric signals present in complex datasets. Results: Three workflows have been developed to allow for the rapid, automated and high-throughput annotation and putative metabolite identification of electrospray LC-MS-derived metabolomic datasets. The collection of workflows are defined as PUTMEDID_LCMS and perform feature annotation, matching of accurate m/z to the accurate mass of neutral molecules and associated molecular formula and matching of the molecular formulae to a reference file of metabolites. The software is independent of the instrument and data pre-processing applied. The number of false positives is reduced by eliminating the inaccurate matching of many artifact, isotope, multiply charged and complex adduct peaks through complex interrogation of experimental data. Availability: The workflows, standard operating procedure and further information are publicly available at http://www.mcisb.org/resources/putmedid.html. Contact: warwick.dunn@manchester.ac.uk
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