Creating a Reliable Mass Spectral-Retention Time Library for All Ion Fragmentation-Based Metabolomics
Creating a Reliable Mass Spectral-Retention Time Library for All Ion Fragmentation-Based Metabolomics
复制标题
DOI：
10.3390/metabo9110251
复制
发表时间：
2019-11-01
期刊：
影响因子：
4.1
通讯作者：
Chaleckis, Romanas
中科院分区：
文献类型：
--
作者：
Tada, Ipputa;Tsugawa, Hiroshi;Chaleckis, Romanas
准确的代谢物鉴定仍然是代谢组学研究中的主要挑战之一。可靠的化学光谱库增加了注释的可信度，公共数据库中原始数据和注释数据的可用性促进了液相色谱-质谱联用（LC-MS）方法在实验室之间的转移。在这里，我们说明了MS2光谱，准确的质量和保留时间的组合如何提高注释的置信度，并提供技术来创建一个可靠的库，为所有离子碎片（AIF）数据，重点是保留时间的表征。由此产生的光谱库结合AIF数据中的加合物和源内碎片的信息，而噪声峰通过多个反卷积过程被有效地最小化。我们还报告了质谱LIMA MAnager（MS-LIMA）工具的开发，以加速实验室之间的库共享和转移。该文库构建策略提高了基于LC-MS的代谢组学中AIF数据注释的置信度，并将促进代谢组学社区中保留时间和质谱数据的共享。
Accurate metabolite identification remains one of the primary challenges in a metabolomics study. A reliable chemical spectral library increases the confidence in annotation, and the availability of raw and annotated data in public databases facilitates the transfer of Liquid chromatography coupled to mass spectrometry (LC-MS) methods across laboratories. Here, we illustrate how the combination of MS2 spectra, accurate mass, and retention time can improve the confidence of annotation and provide techniques to create a reliable library for all ion fragmentation (AIF) data with a focus on the characterization of the retention time. The resulting spectral library incorporates information on adducts and in-source fragmentation in AIF data, while noise peaks are effectively minimized through multiple deconvolution processes. We also report the development of the Mass Spectral LIbrary MAnager (MS-LIMA) tool to accelerate library sharing and transfer across laboratories. This library construction strategy improves the confidence in annotation for AIF data in LC-MS-based metabolomics and will facilitate the sharing of retention time and mass spectral data in the metabolomics community.