From mass to metabolite in human untargeted metabolomics: Recent advances in annotation of metabolites applying liquid chromatography-mass spectrometry data

Abstract

From mass to metabolite in human untargeted metabolomics: recent advances in annotation of metabolites applying liquid chromatography-mass spectrometry data', Trends in Analytical Chemistry.

Comparative Evaluation of Data Dependent and Data Independent Acquisition Workflows Implemented on an Orbitrap Fusion for Untargeted Metabolomics

“…High mass resolution (>100,000) allows for the measurement of isotope pattern and isotope fine structure (through the distinction of isobaric isotopes), which is particularly useful for confident compound annotation [6]. One of the most valuable elements to confirm metabolite annotation or reduce the list of possible annotations is the acquisition of fragmentation spectra and their comparison to reference MS/MS spectra included in spectral libraries [7].Experimental approaches to acquire MS/MS data are generally referred to as Data Dependent or Data Independent Acquisition (DDA and DIA, respectively). In the most widely used DDA acquisition workflow, MS/MS spectra are automatically collected for precursor ions whose MS intensity exceeds a pre-defined threshold.…”

“…High mass resolution (>100,000) allows for the measurement of isotope pattern and isotope fine structure (through the distinction of isobaric isotopes), which is particularly useful for confident compound annotation [6]. One of the most valuable elements to confirm metabolite annotation or reduce the list of possible annotations is the acquisition of fragmentation spectra and their comparison to reference MS/MS spectra included in spectral libraries [7].…”

The rise of the nanomaterial metabolite corona, and emergence of the complete corona

“…These fragmentation patterns, when combined with accurate mass and retention order, can be used to help annotate (putatively identify) the metabolites. 109 Unlike with the protein corona where extensive databases exist to help identify proteins, the metabolomics community does not yet 111 which include accurate mass measurements and fragmentation patterns. Each database offers slightly different information as different types of fragmentation and/or different mass spectrometers were used, so there is still some work needed to integrate or compare across them.…”

“Notame”: Workflow for Non-Targeted LC–MS Metabolic Profiling

“…Due to its very high sensitivity and the ability to concomitantly assess thousands of molecular features, liquid chromatography coupled with mass spectrometry (LC-MS) is making its way as the key analytical tool in the field of discovery-driven metabolic profiling [1][2][3]. The LC-MS platform generates large amounts of signals-biological signals from metabolites, their adducts, fragments, isotopes and instrument noise, thereby necessitating adequate computational tools to process, analyze and interpret the data [4,5]. Although the data processing solutions for complex metabolomics data are accumulating with increasing speed, they continue to be the bottleneck within the analysis, especially the metabolite identification process [6][7][8].…”