Lecture
The use of orthogonal data in metabolite identification
- at -
- ICM Saal 2
- Type: Lecture
Lecture description
Metabolite identification remains a significant bottleneck in non-targeted metabolomics. Though great progress has been made in the use of mass spectrometric data, according to standards set by the Metabolomics Standard Initiative, orthogonal parameters are required for the highest confidence. Retention times (RT) and collisional cross sections (CCS) are orthogonal parameters but are often used only at a late stage of metabolite identification. Typically, when comparing against a reference standard. Another approach is the use of alternative fragmentation methods, such as Electron Induced Dissociation (EID).
Recent advances have enabled the prediction of RT and CCS, allowing these parameters to be integrated early in the metabolite identification workflow. Here, we present how RT and CCS help boost confidence in metabolite identification for small molecules and lipids. Likewise, we demonstrate how EID can be used to achieve greater structural details in metabolite and lipid identification.
Combined methodologies will, in the future, allow faster and more accurate identification of metabolites and other small molecules, as well as rapid de novo identification of novel molecules.
Recent advances have enabled the prediction of RT and CCS, allowing these parameters to be integrated early in the metabolite identification workflow. Here, we present how RT and CCS help boost confidence in metabolite identification for small molecules and lipids. Likewise, we demonstrate how EID can be used to achieve greater structural details in metabolite and lipid identification.
Combined methodologies will, in the future, allow faster and more accurate identification of metabolites and other small molecules, as well as rapid de novo identification of novel molecules.
