Is Secondary Identification Required in Untargeted Metabolomics? Why Use m/z Ratios for Metabolite Identification?
Untargeted metabolomics typically requires secondary identification, as primary mass spectrometry data (such as m/z ratios) usually only provide information on the ion's mass-to-charge ratio and potential molecular formulas, but cannot accurately determine the compound's structure. Secondary identification, through tandem mass spectrometry analysis, provides additional structural information about metabolites, which helps ensure the accuracy of compound identification.
However, in certain cases, researchers may directly use m/z ratios to identify differential metabolites. This is often the case under the following conditions:
1. Previous studies have already extensively utilized secondary identification to thoroughly analyze specific metabolites, so m/z ratios can be used for comparison and identification in subsequent studies.
2. Some studies may have limited budgets and time, leading to a preference for using m/z ratios for preliminary identification, especially during exploratory research phases.
3. In some instances, limitations of instruments or samples may render secondary identification unfeasible or difficult, and researchers may choose to rely solely on m/z ratios for identification.
Despite this, using only m/z ratios for metabolite identification may introduce errors and uncertainties, making this approach generally not considered best practice.
MtoZ Biolabs, an integrated chromatography and mass spectrometry (MS) services provider.
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