Centre for Microbial Innovation, School of Biological Sciences, The University of Auckland, Private Bag 92019, Auckland 1142, New Zealand.
Bioinformatics. 2011 Aug 15;27(16):2316-8. doi: 10.1093/bioinformatics/btr379. Epub 2011 Jun 22.
The Automated Mass Spectral Deconvolution and Identification System (AMDIS) is freeware extensively applied in metabolomics. However, datasets processed by AMDIS require extensive data correction, filtering and reshaping to create reliable datasets for further downstream analysis. Performed manually, these processes are laborious and extremely time consuming. Furthermore, manual corrections increase the chance of human error and can introduce additional technical variability to the data. Thus, an automated pipeline for curating GC-MS data is urgently needed.
We present the Metab R package designed to automate the pipeline for analysis of metabolomics GC-MS datasets processed by AMDIS.
The Metab package, the AMDIS library and the reference ion library are available at www.metabolomics.auckland.ac.nz/index.php/downloads.
自动化质谱解卷积和识别系统（AMDIS）是一种广泛应用于代谢组学的免费软件。然而，AMDIS 处理的数据集需要进行广泛的数据校正、过滤和重塑，以创建可靠的数据集，用于进一步的下游分析。手动执行这些过程既繁琐又非常耗时。此外，手动校正增加了人为错误的可能性，并可能给数据带来额外的技术变异性。因此，迫切需要一种用于编辑 GC-MS 数据的自动化流水线。
我们提出了 Metab R 包，旨在自动化代谢组学 GC-MS 数据集的分析流水线，该数据集由 AMDIS 处理。
Metab 包、AMDIS 库和参考离子库可在 www.metabolomics.auckland.ac.nz/index.php/downloads 上获得。
