ROMANCE: A new software tool to improve data robustness and feature identification in CE-MS metabolomics
ROMANCE: A new software tool to improve data robustness and feature identification in CE-MS metabolomics
复制标题
DOI：
10.1002/elps.201700427
复制
发表时间：
2018-05-01
期刊：
影响因子：
2.9
通讯作者：
Schappler, Julie
中科院分区：
文献类型：
--
作者：
Gonzalez-Ruiz, Victor;Gagnebin, Yoric;Schappler, Julie
与广泛采用的液相色谱法相比，毛细管电泳与质谱联用 (CE-MS) 在代谢组学中的使用仍然很奇怪。传统上认为该技术缺乏可重复性，无法通过迁移时间充分识别代谢物。主要原因是背景电解质速度的变化，主要来自电渗流大小的变化和电喷雾界面引起的吸力。使用有效的电泳迁移率是克服这个问题的一种解决方案，因为它是每种化合物的特征。迄今为止，由于此类研究中获得的 CE-MS 数据的复杂性和规模，这种方法尚未应用于代谢组学。本文介绍了 ROMANCE（使用归一化 CE 的稳健代谢组学分析）作为基于 CE-MS 的代谢组学的新软件。它允许在最少的用户干预下自动转换批量的 CE-MS 文件。 ROMANCE 将每个 MS 文件的 x 轴从时间转换为有效的迁移率范围，生成的文件已经是伪对齐的，呈现归一化的峰面积和改进的再现性，并且最终可以遵循现有的代谢组学工作流程。该软件是用 Scala 开发的，因此它是多平台的并且计算效率高。它可以在 CC 许可证下下载。在这项工作中，通过使用在相同和不同实验室获得的数据及其在人类血浆样本分析中的应用，证明了 ROMANCE 的多功能性。
The use of capillary electrophoresis coupled to mass spectrometry (CE-MS) in metabolomics remains an oddity compared to the widely adopted use of liquid chromatography. This technique is traditionally regarded as lacking the reproducibility to adequately identify metabolites by their migration times. The major reason is the variability of the velocity of the background electrolyte, mainly coming from shifts in the magnitude of the electroosmotic flow and from the suction caused by electrospray interfaces. The use of the effective electrophoretic mobility is one solution to overcome this issue as it is a characteristic feature of each compound. To date, such an approach has not been applied to metabolomics due to the complexity and size of CE-MS data obtained in such studies. In this paper, ROMANCE (RObust Metabolomic Analysis with Normalized CE) is introduced as a new software for CE-MS-based metabolomics. It allows the automated conversion of batches of CE-MS files with minimal user intervention. ROMANCE converts the x-axis of each MS file from the time into the effective mobility scale and the resulting files are already pseudo-aligned, present normalized peak areas and improved reproducibility, and can eventually follow existing metabolomic workflows. The software was developed in Scala, so it is multi-platform and computationally-efficient. It is available for download under a CC license. In this work, the versatility of ROMANCE was demonstrated by using data obtained in the same and in different laboratories, as well as its application to the analysis of human plasma samples.