Reisdorph Rick, Michel Cole, Quinn Kevin, Doenges Katrina, Reisdorph Nichole
Department of Pharmaceutical Sciences, School of Pharmacy and Pharmaceutical Sciences, University of Colorado, Aurora, CO, USA.
Methods Mol Biol. 2020;2084:55-78. doi: 10.1007/978-1-0716-0030-6_3.
Mass spectrometry-based metabolomics is being increasingly applied to a number of applications, including the fields of clinical, industrial, plant, and nutritional science. Several improvements have advanced the field considerably over the past decade, including ultra-high performance liquid chromatography (uHPLC), column chemistries, instruments, software, and molecular databases. However, challenges remain, including how to separate small molecules that are part of highly complex samples; this can be accomplished using chromatographic techniques or through improved resolution in the gas phase. Ion mobility-mass spectrometry (IM-MS) provides an extra dimension of gas phase separation that can result in improvements to both quantitation and compound identification. Here we describe a typical drift tube IM-MS metabolomics workflow, which includes the following steps: (1) Data acquisition, (2) Data preprocessing, (3) Molecular feature finding, and (4) Differential analysis and Molecular annotation. Overall, these methods can help investigators from a variety of scientific fields use IM-MS metabolomics as part of their own workflow.
基于质谱的代谢组学正越来越多地应用于许多领域，包括临床、工业、植物和营养科学等领域。在过去十年中，一些改进极大地推动了该领域的发展，这些改进包括超高效液相色谱（uHPLC）、柱化学、仪器、软件和分子数据库。然而，挑战依然存在，其中包括如何分离高度复杂样品中的小分子；这可以通过色谱技术或提高气相分辨率来实现。离子淌度-质谱（IM-MS）提供了气相分离的额外维度，可改善定量和化合物鉴定。在此，我们描述了一种典型的漂移管IM-MS代谢组学工作流程，包括以下步骤：（1）数据采集，（2）数据预处理，（3）分子特征发现，以及（4）差异分析和分子注释。总体而言，这些方法可以帮助来自不同科学领域的研究人员将IM-MS代谢组学作为其自身工作流程的一部分。
