Max Planck Institute of Molecular Plant Physiology, Potsdam-Golm, Germany.
Institute of Plants Systems Biology and Biotechnology, Plovdiv, Bulgaria.
Nat Methods. 2021 Jul;18(7):747-756. doi: 10.1038/s41592-021-01197-1. Epub 2021 Jul 8.
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定量成千上万种代谢物特征。然而，由于代谢组的化学复杂性和动态范围，化合物的鉴定和可靠的定量变得非常复杂。在复杂混合物中同时定量许多代谢物，还可能受到离子抑制、碎裂和异构体的存在的影响。在这里，我们提出了涵盖样品制备、复制和随机化、定量、回收率和再组合、离子抑制和峰误识别的指南，以实现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。
