Matching Shotgun Metabolomic Ions from Urine Samples to ReferenceStandards and the HMDB Database for Metabolite Identification: It is Notas Straight-Forward as You Think

摘要

The analyst creed has always been “isolate, identify and quantify”, and thus for a century or more chemistry and analytical science has been dedicated to these aims. Initially, we only isolated our desired molecule as single entities from a complex mixture and then quantified it. Often this was laborious and complex. Rapid and resource efficient techniques developed; but the need to evaluate multi-components and their relative balance, or imbalance, in complex bio-systems has become the expectation in medicine and other disciplines. The need to run multiple specific molecular tests is extremely resource intensive. However, as we progressed we realised that we could simultaneously isolate (resolve) multiple analytes in complex mixtures quickly and quantitate these resolved molecules (at least relatively) by rapid powerful technologies such as?chromatography?coupled?mass spectrometry. This has led to the development of the analytical specialties of proteomics and metabolomics [1].