Mass spectrometry-based metabolomics approaches can enable detection and quantification of many thousands of metabolite features simultaneously. However, compound identification and reliable quantification are greatly complicated owing to the chemical complexity and dynamic range of the metabolome. Simultaneous quantification of many metabolites within complex mixtures can additionally be complicated by ion suppression, fragmentation and the presence of isomers. Here we present guidelines covering sample preparation, replication and randomization, quantification, recovery and recombination, ion suppression and peak misidentification, as a means to enable high-quality reporting of liquid chromatography– and gas chromatography–mass spectrometry-based metabolomics-derived data.

基于质谱的代谢组学方法可以同时检测和量化数千种代谢物特征。然而，由于代谢组的化学复杂性和动态范围，化合物鉴定和可靠定量变得非常复杂。复杂混合物中许多代谢物的同时定量可能因离子抑制、碎片和异构体的存在而变得复杂。在这里，我们提出了涵盖样品制备、复制和随机化、定量、回收和重组、离子抑制和峰错误识别的指南，作为高质量报告基于液相色谱和气相色谱-质谱的代谢组学衍生数据的方法。