Development, characterization and comparisons of targeted and non-targeted metabolomics methods

The potential of a metabolomics method to detect statistically significant perturbations in the metabolome of an organism is enhanced by excellent analytical precision, unequivocal identification, and broad metabolomic coverage. While the former two metrics are usually associated with targeted metabolomics and the latter with non-targeted metabolomics, a systematic comparison of the performance of both approaches has not yet been carried out. The present work reports on the development and performance evaluation of separate targeted and non-targeted metabolomics methods. The targeted approach facilitated determination of 181 metabolites (quantitative analysis of 18 amino acids, 10 biogenic amines, 5 neurotransmitters, 5 nucleobases and semi-quantitative analysis of 50 carnitines, 83 phosphotidylcholines, and 9 sphingomyelins) using ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS) and flow injection-tandem mass spectrometry (FI-MS/MS). Method accuracy and/or ...

优异的分析精密度、确证性鉴定能力以及宽泛的代谢组覆盖范围，可增强代谢组学 (metabolomics) 方法检测生物体代谢组 (metabolome) 中具有统计学意义的扰动的潜能。尽管前两项指标通常与靶向代谢组学 (targeted metabolomics) 相关联，而后一项指标则多归属于非靶向代谢组学 (non-targeted metabolomics)，但目前尚未开展针对这两种方法性能的系统性比较研究。本研究开发了独立的靶向与非靶向代谢组学方法，并对其性能进行了系统性评估。本研究采用超高效液相色谱-串联质谱 (ultra-performance liquid chromatography-tandem mass spectrometry, UPLC-MS/MS) 与流动注射-串联质谱 (flow injection-tandem mass spectrometry, FI-MS/MS)，通过靶向分析策略完成了181种代谢物的检测：其中18种氨基酸、10种生物胺、5种神经递质及5种核碱基采用定量分析，50种肉碱、83种磷脂酰胆碱与9种鞘磷脂则采用半定量分析。本方法的准确度及/或……