School of Pharmaceutical Sciences, University of Geneva, University of Lausanne, Geneva, Switzerland.
Section of Mathematics, University of Geneva, Geneva, Switzerland.
Electrophoresis. 2018 May;39(9-10):1222-1232. doi: 10.1002/elps.201700427. Epub 2018 Jan 24.
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.
与广泛采用的液相色谱相比，毛细管电泳与质谱联用（CE-MS）在代谢组学中的应用仍然较为罕见。与传统观点不同，该技术由于背景电解质流速的可变性，主要来自电动流强度的变化和电喷雾接口的抽吸，其重现性不足以通过迁移时间充分鉴定代谢物。而有效电泳迁移率的使用是克服这一问题的一种解决方案，因为它是每个化合物的特征。到目前为止，由于在这类研究中获得的 CE-MS 数据的复杂性和大小，这种方法尚未应用于代谢组学。在本文中，引入了一种新的基于 CE-MS 的代谢组学软件 ROMANCE（具有归一化 CE 的稳健代谢组学分析）。它允许用户以最小的干预自动转换批量 CE-MS 文件。ROMANCE 将每个 MS 文件的 x 轴从时间转换到有效迁移率尺度，并且生成的文件已经伪对齐，具有归一化的峰面积和提高的重现性，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，因此它是多平台和高效的。它可以根据 CC 许可证下载。在这项工作中，ROMANCE 的多功能性通过使用相同和不同实验室获得的数据以及它在人类血浆样本分析中的应用得到了证明。
