Compound Identification Strategies in Mass Spectrometry-Based Metabolomics and Pharmacometabolomics.
Compound Identification Strategies in Mass Spectrometry-Based Metabolomics and Pharmacometabolomics.
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基于质谱的代谢组学和药物代谢组学中的化合物鉴定策略。
DOI：
10.1007/164_2022_617
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发表时间：
2023
影响因子：
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通讯作者：
Evans,CharlesR
中科院分区：
文献类型：
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作者：
Hissong,Rylan;Evans,KendraR;Evans,CharlesR
代谢物组由大量分子组成，包括内源性代谢物和脂质、饮食和微生物组衍生的物质、药物和补充剂以及干扰物组化学品。从这些种类中正确识别化合物对于从代谢组学数据中获得生物学相关见解至关重要。在这一章中，我们的目标是提供一个实用的概述化合物鉴定策略质谱为基础的代谢组学，特别着眼于药理学相关的研究。首先，我们描述了适用于靶向代谢组学的常规化合物鉴定策略。接下来，我们将讨论用于识别非靶向代谢组学数据中未知化合物的实验（以数据采集为中心）和计算（以软件为中心）策略。然后，我们讨论的重要性，和方法，评估和报告化合物鉴定的置信水平。在整个章节中，我们讨论了如何使用当今的技术来实现这些步骤，但也强调了正在进行的研究，以进一步提高化合物鉴定的准确性和确定性。对于有兴趣解释已经收集的代谢组学数据的读者，本章将提供有关分配给数据中特征的代谢物名称的起源的重要背景，并帮助他们评估鉴定的确定性。对于那些计划新的数据采集，本章提供指导设计实验和选择分析方法，使准确的化合物鉴定，它将指向读者对最佳实践的数据分析和报告策略，以允许健全的生物学和药理学解释。
The metabolome is composed of a vast array of molecules, including endogenous metabolites and lipids, diet- and microbiome-derived substances, pharmaceuticals and supplements, and exposome chemicals. Correct identification of compounds from this diversity of classes is essential to derive biologically relevant insights from metabolomics data. In this chapter, we aim to provide a practical overview of compound identification strategies for mass spectrometry-based metabolomics, with a particular eye toward pharmacologically-relevant studies. First, we describe routine compound identification strategies applicable to targeted metabolomics. Next, we discuss both experimental (data acquisition-focused) and computational (software-focused) strategies used to identify unknown compounds in untargeted metabolomics data. We then discuss the importance of, and methods for, assessing and reporting the level of confidence of compound identifications. Throughout the chapter, we discuss how these steps can be implemented using today’s technology, but also highlight research underway to further improve accuracy and certainty of compound identification. For readers interested in interpreting metabolomics data already collected, this chapter will supply important context regarding the origin of the metabolite names assigned to features in the data and help them assess the certainty of the identifications. For those planning new data acquisition, the chapter supplies guidance for designing experiments and selecting analysis methods to enable accurate compound identification, and it will point the reader toward best-practice data analysis and reporting strategies to allow sound biological and pharmacological interpretation.